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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-157.564309
Energy at 298.15K	-157.575019
HF Energy	-157.564309
Nuclear repulsion energy	130.294995

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 mPW1PW91/3-21G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	130	124	0.00
A_u	225	213	0.00
B_g	263	250	0.00
B_u	265	252	0.20
A_g	435	414	0.00
A_u	758	720	8.18
B_g	847	804	0.00
A_g	856	813	0.00
B_u	1006	955	6.54
A_u	1012	961	3.22
B_u	1037	984	10.26
A_g	1073	1019	0.00
A_g	1200	1139	0.00
B_g	1243	1180	0.00
A_u	1338	1270	0.01
B_u	1367	1298	0.08
B_g	1380	1310	0.00
A_g	1410	1339	0.00
B_u	1463	1389	17.14
A_g	1464	1391	0.00
A_g	1549	1471	0.00
B_u	1555	1476	2.51
B_g	1568	1489	0.00
A_u	1570	1491	20.62
A_g	1572	1492	0.00
B_u	1574	1494	15.35
A_g	3059	2905	0.00
B_u	3065	2910	23.95
A_g	3067	2912	0.00
B_u	3070	2915	67.86
B_g	3088	2932	0.00
A_u	3110	2953	4.99
B_g	3139	2981	0.00
A_g	3142	2984	0.00
B_u	3143	2985	61.49
A_u	3146	2988	93.92

Unscaled Zero Point Vibrational Energy (zpe) 29592.7 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 28101.3 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 mPW1PW91/3-21G*

A	B	C
0.77093	0.12114	0.11360

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	0.637	0.000
C2	0.429	-0.637	0.000
C3	0.429	1.911	0.000
C4	-0.429	-1.911	0.000
H5	-1.081	0.630	0.883
H6	-1.081	0.630	-0.883
H7	1.081	-0.630	0.883
H8	1.081	-0.630	-0.883
H9	-0.194	2.811	0.000
H10	1.072	1.940	0.887
H11	1.072	1.940	-0.887
H12	0.194	-2.811	0.000
H13	-1.072	-1.940	0.887
H14	-1.072	-1.940	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5371	1.5363	2.5486	1.0978	1.0978	2.1607	2.1607	2.1864	2.1766	2.1766	3.5045	2.8003	2.8003
C2	1.5371		2.5486	1.5363	2.1607	2.1607	1.0978	1.0978	3.5045	2.8003	2.8003	2.1864	2.1766	2.1766
C3	1.5363	2.5486		3.9178	2.1689	2.1689	2.7681	2.7681	1.0949	1.0958	1.0958	4.7282	4.2275	4.2275
C4	2.5486	1.5363	3.9178		2.7681	2.7681	2.1689	2.1689	4.7282	4.2275	4.2275	1.0949	1.0958	1.0958
H5	1.0978	2.1607	2.1689	2.7681		1.7661	2.5031	3.0635	2.5149	2.5208	3.0801	3.7747	2.5697	3.1202
H6	1.0978	2.1607	2.1689	2.7681	1.7661		3.0635	2.5031	2.5149	3.0801	2.5208	3.7747	3.1202	2.5697
H7	2.1607	1.0978	2.7681	2.1689	2.5031	3.0635		1.7661	3.7747	2.5697	3.1202	2.5149	2.5208	3.0801
H8	2.1607	1.0978	2.7681	2.1689	3.0635	2.5031	1.7661		3.7747	3.1202	2.5697	2.5149	3.0801	2.5208
H9	2.1864	3.5045	1.0949	4.7282	2.5149	2.5149	3.7747	3.7747		1.7748	1.7748	5.6357	4.9121	4.9121
H10	2.1766	2.8003	1.0958	4.2275	2.5208	3.0801	2.5697	3.1202	1.7748		1.7737	4.9121	4.4328	4.7745
H11	2.1766	2.8003	1.0958	4.2275	3.0801	2.5208	3.1202	2.5697	1.7748	1.7737		4.9121	4.7745	4.4328
H12	3.5045	2.1864	4.7282	1.0949	3.7747	3.7747	2.5149	2.5149	5.6357	4.9121	4.9121		1.7748	1.7748
H13	2.8003	2.1766	4.2275	1.0958	2.5697	3.1202	2.5208	3.0801	4.9121	4.4328	4.7745	1.7748		1.7737
H14	2.8003	2.1766	4.2275	1.0958	3.1202	2.5697	3.0801	2.5208	4.9121	4.7745	4.4328	1.7748	1.7737

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.048	C1	C2	H7	109.041
C1	C2	H8	109.041	C1	C3	H9	111.290
C1	C3	H11	110.460	C1	C3	H12	31.136
C2	C1	C3	112.048	C2	C1	H5	109.041
C2	C1	H6	109.041	C2	C4	H10	17.467
C2	C4	H13	110.460	C2	C4	H14	110.460
C3	C1	H5	109.737	C3	C1	H6	109.737
C4	C2	H7	109.737	C4	C2	H8	109.737
H5	C1	H6	107.108	H7	C2	H8	107.108
H9	C3	H11	108.230	H9	C3	H12	142.426
H10	C4	H13	93.574	H10	C4	H14	113.698
H11	C3	H12	93.162	H13	C4	H14	108.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	C	-0.431
3	C	-0.624
4	C	-0.624
5	H	0.212
6	H	0.212
7	H	0.212
8	H	0.212
9	H	0.211
10	H	0.210
11	H	0.210
12	H	0.211
13	H	0.210
14	H	0.210

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	-28.174	-0.223	0.000
y	-0.223	-28.387	0.000
z	0.000	0.000	-27.707

Traceless
	x	y	z
x	-0.127	-0.223	0.000
y	-0.223	-0.446	0.000
z	0.000	0.000	0.573

Polar
3z²-r²	1.146
x²-y²	0.213
xy	-0.223
xz	0.000
yz	0.000

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

	x	y	z
x	5.837	0.142	0.000
y	0.142	6.907	0.000
z	0.000	0.000	5.715

<r²> (average value of r²) Å²

<r²>	118.739
(<r²>)^1/2	10.897

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-157.563378
Energy at 298.15K
Nuclear repulsion energy	132.235127

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	2995	32.93
2	A	3139	2981	0.20
3	A	3099	2943	16.06
4	A	3071	2916	16.02
5	A	3064	2909	20.78
6	A	1580	1500	5.55
7	A	1568	1489	4.45
8	A	1546	1468	1.09
9	A	1466	1392	10.68
10	A	1397	1326	0.70
11	A	1353	1284	0.72
12	A	1227	1165	0.00
13	A	1105	1050	0.07
14	A	1020	969	0.46
15	A	857	814	0.76
16	A	811	770	2.92
17	A	330	313	0.11
18	A	266	253	0.02
19	A	107	102	0.01
20	B	3148	2989	51.59
21	B	3141	2982	63.33
22	B	3106	2950	15.20
23	B	3068	2914	19.72
24	B	3061	2907	19.59
25	B	1572	1493	13.14
26	B	1566	1487	16.40
27	B	1547	1469	1.73
28	B	1454	1381	10.25
29	B	1418	1346	0.96
30	B	1333	1266	0.35
31	B	1184	1125	5.00
32	B	1015	963	6.80
33	B	977	928	3.28
34	B	773	734	8.84
35	B	438	416	1.17
36	B	213	202	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29585.5 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 28094.4 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 mPW1PW91/3-21G*

A	B	C
0.77093	0.12114	0.11360

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)