CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-157.366300
Energy at 298.15K	-157.377184
HF Energy	-157.366300
Nuclear repulsion energy	131.111865

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3208	2914	0.00	158.04	0.59	0.74
2	A_g	3152	2864	0.00	479.56	0.01	0.01
3	A_g	3135	2848	0.00	80.23	0.22	0.36
4	A_g	1621	1472	0.00	1.38	0.75	0.85
5	A_g	1606	1459	0.00	16.36	0.70	0.82
6	A_g	1538	1398	0.00	1.37	0.44	0.61
7	A_g	1523	1384	0.00	0.99	0.65	0.79
8	A_g	1262	1146	0.00	5.79	0.15	0.26
9	A_g	1126	1023	0.00	12.37	0.52	0.69
10	A_g	894	812	0.00	14.13	0.19	0.32
11	A_g	451	410	0.00	3.57	0.15	0.26
12	A_u	3210	2916	179.52	0.00	0.56	0.71
13	A_u	3170	2880	13.51	0.00	0.23	0.38
14	A_u	1615	1467	12.03	0.00	0.00	0.00
15	A_u	1395	1268	0.23	0.00	0.00	0.00
16	A_u	1031	937	0.44	0.00	0.00	0.00
17	A_u	785	713	2.22	0.00	0.18	0.30
18	A_u	240	218	0.00	0.00	0.00	0.00
19	A_u	126	115	0.01	0.00	0.00	0.00
20	B_g	3202	2909	0.00	65.56	0.75	0.86
21	B_g	3148	2860	0.00	161.74	0.75	0.86
22	B_g	1613	1466	0.00	8.83	0.75	0.86
23	B_g	1438	1307	0.00	6.60	0.75	0.86
24	B_g	1313	1193	0.00	0.25	0.75	0.86
25	B_g	869	790	0.00	0.18	0.75	0.86
26	B_g	277	252	0.00	0.01	0.75	0.86
27	B_u	3209	2916	123.10	0.00	0.75	0.86
28	B_u	3149	2861	91.73	0.00	0.75	0.86
29	B_u	3142	2855	59.37	0.00	0.75	0.86
30	B_u	1629	1480	6.52	0.00	0.00	0.00
31	B_u	1607	1460	1.93	0.00	0.00	0.00
32	B_u	1537	1396	3.22	0.00	0.00	0.00
33	B_u	1437	1305	4.15	0.00	0.75	0.86
34	B_u	1085	986	0.44	0.00	0.00	0.00
35	B_u	1044	949	2.98	0.00	0.00	0.00
36	B_u	278	252	0.02	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30532.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 27739.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/aug-cc-pVQZ

A	B	C
0.79431	0.12144	0.11408

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.637	0.000
C2	0.420	-0.637	0.000
C3	0.420	1.910	0.000
C4	-0.420	-1.910	0.000
H5	-1.072	0.635	0.869
H6	-1.072	0.635	-0.869
H7	1.072	-0.635	0.869
H8	1.072	-0.635	-0.869
H9	-0.206	2.794	0.000
H10	1.058	1.957	0.875
H11	1.058	1.957	-0.875
H12	0.206	-2.794	0.000
H13	-1.058	-1.957	0.875
H14	-1.058	-1.957	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5257	1.5246	2.5469	1.0862	1.0862	2.1443	2.1443	2.1675	2.1662	2.1662	3.4878	2.8114	2.8114
C2	1.5257		2.5469	1.5246	2.1443	2.1443	1.0862	1.0862	3.4878	2.8114	2.8114	2.1675	2.1662	2.1662
C3	1.5246	2.5469		3.9109	2.1455	2.1455	2.7673	2.7673	1.0835	1.0844	1.0844	4.7088	4.2313	4.2313
C4	2.5469	1.5246	3.9109		2.7673	2.7673	2.1455	2.1455	4.7088	4.2313	4.2313	1.0835	1.0844	1.0844
H5	1.0862	2.1443	2.1455	2.7673		1.7375	2.4917	3.0377	2.4826	2.5066	3.0537	3.7616	2.5926	3.1246
H6	1.0862	2.1443	2.1455	2.7673	1.7375		3.0377	2.4917	2.4826	3.0537	2.5066	3.7616	3.1246	2.5926
H7	2.1443	1.0862	2.7673	2.1455	2.4917	3.0377		1.7375	3.7616	2.5926	3.1246	2.4826	2.5066	3.0537
H8	2.1443	1.0862	2.7673	2.1455	3.0377	2.4917	1.7375		3.7616	3.1246	2.5926	2.4826	3.0537	2.5066
H9	2.1675	3.4878	1.0835	4.7088	2.4826	2.4826	3.7616	3.7616		1.7509	1.7509	5.6034	4.9057	4.9057
H10	2.1662	2.8114	1.0844	4.2313	2.5066	3.0537	2.5926	3.1246	1.7509		1.7507	4.9057	4.4497	4.7817
H11	2.1662	2.8114	1.0844	4.2313	3.0537	2.5066	3.1246	2.5926	1.7509	1.7507		4.9057	4.7817	4.4497
H12	3.4878	2.1675	4.7088	1.0835	3.7616	3.7616	2.4826	2.4826	5.6034	4.9057	4.9057		1.7509	1.7509
H13	2.8114	2.1662	4.2313	1.0844	2.5926	3.1246	2.5066	3.0537	4.9057	4.4497	4.7817	1.7509		1.7507
H14	2.8114	2.1662	4.2313	1.0844	3.1246	2.5926	3.0537	2.5066	4.9057	4.7817	4.4497	1.7509	1.7507

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.225	C1	C2	H7	109.200
C1	C2	H8	109.200	C1	C3	H9	111.295
C1	C3	H11	111.130	C1	C3	H12	30.807
C2	C1	C3	113.225	C2	C1	H5	109.200
C2	C1	H6	109.200	C2	C4	H10	17.212
C2	C4	H13	111.130	C2	C4	H14	111.130
C3	C1	H5	109.377	C3	C1	H6	109.377
C4	C2	H7	109.377	C4	C2	H8	109.377
H5	C1	H6	106.221	H7	C2	H8	106.221
H9	C3	H11	107.733	H9	C3	H12	142.102
H10	C4	H13	94.499	H10	C4	H14	114.358
H11	C3	H12	94.027	H13	C4	H14	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	C	-0.361
3	C	-0.836
4	C	-0.836
5	H	0.246
6	H	0.246
7	H	0.246
8	H	0.246
9	H	0.245
10	H	0.230
11	H	0.230
12	H	0.245
13	H	0.230
14	H	0.230

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.838	-0.465	0.000
y	-0.465	-29.374	0.000
z	0.000	0.000	-27.985

Traceless
	x	y	z
x	-0.159	-0.465	0.000
y	-0.465	-0.963	0.000
z	0.000	0.000	1.122

Polar
3z²-r²	2.243
x²-y²	0.536
xy	-0.465
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.066	0.283	0.000
y	0.283	8.352	0.000
z	0.000	0.000	6.675

<r²> (average value of r²) Å²

<r²>	118.605
(<r²>)^1/2	10.891

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-157.364648
Energy at 298.15K	-157.375584
Nuclear repulsion energy	132.768534

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	2928	65.65
2	A	3204	2911	0.32
3	A	3169	2879	32.74
4	A	3153	2865	35.01
5	A	3139	2852	20.25
6	A	1628	1479	0.05
7	A	1623	1475	4.96
8	A	1606	1459	0.33
9	A	1537	1396	2.37
10	A	1505	1367	0.23
11	A	1420	1290	0.35
12	A	1298	1179	0.19
13	A	1150	1045	0.10
14	A	1069	971	0.34
15	A	887	806	0.16
16	A	842	765	0.86
17	A	344	313	0.01
18	A	277	251	0.02
19	A	118	107	0.00
20	B	3213	2919	88.50
21	B	3207	2914	131.82
22	B	3169	2879	39.21
23	B	3151	2862	27.89
24	B	3138	2850	29.87
25	B	1623	1474	9.83
26	B	1614	1466	5.30
27	B	1604	1457	0.64
28	B	1541	1400	5.31
29	B	1490	1354	3.32
30	B	1393	1266	0.34
31	B	1250	1135	1.78
32	B	1043	947	0.82
33	B	1019	926	1.48
34	B	805	731	2.30
35	B	462	420	0.14
36	B	229	208	0.02

Unscaled Zero Point Vibrational Energy (zpe) 30569.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 27772.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/aug-cc-pVQZ

A	B	C
0.45156	0.15709	0.13468

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.722	0.615
C2	-0.251	-0.722	0.615
C3	-0.251	1.569	-0.551
C4	0.251	-1.569	-0.551
H5	-0.054	1.193	1.544
H6	1.338	0.722	0.618
H7	0.054	-1.193	1.544
H8	-1.338	-0.722	0.618
H9	0.090	2.593	-0.458
H10	-0.090	-2.593	-0.458
H11	0.101	1.196	-1.504
H12	-1.335	1.585	-0.582
H13	-0.101	-1.196	-1.504
H14	1.335	-1.585	-0.582

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5292	1.5263	2.5710	1.0853	1.0865	2.1376	2.1471	2.1628	3.5014	2.1767	2.1665	2.8799	2.8158
C2	1.5292		2.5710	1.5263	2.1376	2.1471	1.0853	1.0865	3.5014	2.1628	2.8799	2.8158	2.1767	2.1665
C3	1.5263	2.5710		3.1785	2.1379	2.1468	3.4802	2.7922	1.0835	4.1669	1.0828	1.0848	2.9286	3.5305
C4	2.5710	1.5263	3.1785		3.4802	2.7922	2.1379	2.1468	4.1669	1.0835	2.9286	3.5305	1.0828	1.0848
H5	1.0853	2.1376	2.1379	3.4802		1.7364	2.3879	2.4845	2.4472	4.2829	3.0524	2.5134	3.8731	3.7634
H6	1.0865	2.1471	2.1468	2.7922	1.7364		2.4845	3.0401	2.4932	3.7664	2.5015	3.0544	3.2018	2.5998
H7	2.1376	1.0853	3.4802	2.1379	2.3879	2.4845		1.7364	4.2829	2.4472	3.8731	3.7634	3.0524	2.5134
H8	2.1471	1.0865	2.7922	2.1468	2.4845	3.0401	1.7364		3.7664	2.4932	3.2018	2.5998	2.5015	3.0544
H9	2.1628	3.5014	1.0835	4.1669	2.4472	2.4932	4.2829	3.7664		5.1900	1.7463	1.7506	3.9358	4.3615
H10	3.5014	2.1628	4.1669	1.0835	4.2829	3.7664	2.4472	2.4932	5.1900		3.9358	4.3615	1.7463	1.7506
H11	2.1767	2.8799	1.0828	2.9286	3.0524	2.5015	3.8731	3.2018	1.7463	3.9358		1.7510	2.4001	3.1787
H12	2.1665	2.8158	1.0848	3.5305	2.5134	3.0544	3.7634	2.5998	1.7506	4.3615	1.7510		3.1787	4.1445
H13	2.8799	2.1767	2.9286	1.0828	3.8731	3.2018	3.0524	2.5015	3.9358	1.7463	2.4001	3.1787		1.7510
H14	2.8158	2.1665	3.5305	1.0848	3.7634	2.5998	2.5134	3.0544	4.3615	1.7506	3.1787	4.1445	1.7510

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.585	C1	C2	H7	108.498
C1	C2	H8	109.167	C1	C3	H9	110.795
C1	C3	H11	111.964	C1	C3	H12	111.011
C2	C1	C3	114.585	C2	C1	H5	108.498
C2	C1	H6	109.167	C2	C4	H10	110.795
C2	C4	H13	111.964	C2	C4	H14	111.011
C3	C1	H5	108.724	C3	C1	H6	109.352
C4	C2	H7	108.724	C4	C2	H8	109.352
H5	C1	H6	106.177	H7	C2	H8	106.177
H9	C3	H11	107.441	H9	C3	H12	107.680
H10	C4	H13	107.441	H10	C4	H14	107.680
H11	C3	H12	107.762	H13	C4	H14	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.369
2	C	-0.369
3	C	-0.860
4	C	-0.860
5	H	0.259
6	H	0.220
7	H	0.259
8	H	0.220
9	H	0.302
10	H	0.302
11	H	0.235
12	H	0.212
13	H	0.235
14	H	0.212

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.097	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.317	0.090	0.000
y	0.090	-28.924	0.000
z	0.000	0.000	-28.773

Traceless
	x	y	z
x	0.532	0.090	0.000
y	0.090	-0.379	0.000
z	0.000	0.000	-0.152

Polar
3z²-r²	-0.305
x²-y²	0.607
xy	0.090
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.794	-0.084	0.000
y	-0.084	7.954	0.000
z	0.000	0.000	7.151

<r²> (average value of r²) Å²

<r²>	106.976
(<r²>)^1/2	10.343

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)