CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-237.172511
Energy at 298.15K	-237.187609
HF Energy	-237.172511
Nuclear repulsion energy	262.388092

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	3003	0.00
2	A_g	3078	2975	0.00
3	A_g	3023	2922	0.00
4	A_g	2971	2872	0.00
5	A_g	1527	1476	0.00
6	A_g	1507	1457	0.00
7	A_g	1427	1379	0.00
8	A_g	1375	1330	0.00
9	A_g	1212	1172	0.00
10	A_g	1195	1155	0.00
11	A_g	944	913	0.00
12	A_g	754	729	0.00
13	A_g	499	482	0.00
14	A_g	384	371	0.00
15	A_g	238	230	0.00
16	A_u	3106	3003	65.76
17	A_u	3071	2969	1.47
18	A_u	3017	2917	40.86
19	A_u	1508	1458	4.22
20	A_u	1487	1437	1.64
21	A_u	1406	1359	8.76
22	A_u	1342	1298	3.64
23	A_u	1075	1039	3.36
24	A_u	974	941	0.17
25	A_u	933	902	1.65
26	A_u	304	293	0.00
27	A_u	201	194	0.01
28	A_u	61	59	0.00
29	B_g	3093	2990	0.00
30	B_g	3071	2969	0.00
31	B_g	3017	2916	0.00
32	B_g	1494	1445	0.00
33	B_g	1490	1440	0.00
34	B_g	1400	1353	0.00
35	B_g	1359	1314	0.00
36	B_g	1172	1133	0.00
37	B_g	959	927	0.00
38	B_g	928	897	0.00
39	B_g	428	413	0.00
40	B_g	203	196	0.00
41	B_u	3096	2992	71.46
42	B_u	3079	2977	148.71
43	B_u	3022	2921	80.18
44	B_u	2986	2886	30.43
45	B_u	1512	1462	19.85
46	B_u	1505	1455	14.16
47	B_u	1420	1373	14.02
48	B_u	1314	1270	5.22
49	B_u	1178	1139	8.00
50	B_u	1007	973	4.86
51	B_u	873	843	1.43
52	B_u	411	397	0.04
53	B_u	351	339	0.11
54	B_u	219	211	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41153.8 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 39783.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.14077	0.09583	0.06237

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.231	0.739	0.000
C2	0.231	-0.739	0.000
H3	-1.328	0.732	0.000
H4	1.328	-0.732	0.000
C5	0.231	1.497	1.251
C6	0.231	1.497	-1.251
C7	-0.231	-1.497	1.251
C8	-0.231	-1.497	-1.251
H9	1.321	1.477	1.336
H10	1.321	1.477	-1.336
H11	-1.321	-1.477	1.336
H12	-1.321	-1.477	-1.336
H13	-0.074	2.543	1.200
H14	-0.183	1.081	2.168
H15	-0.074	2.543	-1.200
H16	-0.183	1.081	-2.168
H17	0.074	-2.543	1.200
H18	0.183	-1.081	2.168
H19	0.074	-2.543	-1.200
H20	0.183	-1.081	-2.168

Atom - Atom Distances (Å)

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5484	1.0972	2.1437	1.5341	1.5341	2.5618	2.5618	2.1776	2.1776	2.8081	2.8081	2.1725	2.1956	2.1725	2.1956	3.5077	2.8609	3.5077	2.8609
C2	1.5484		2.1437	1.0972	2.5618	2.5618	1.5341	1.5341	2.8081	2.8081	2.1776	2.1776	3.5077	2.8609	3.5077	2.8609	2.1725	2.1956	2.1725	2.1956
H3	1.0972	2.1437		3.0334	2.1408	2.1408	2.7812	2.7812	3.0599	3.0599	2.5819	2.5819	2.5087	2.4772	2.5087	2.4772	3.7593	3.2049	3.7593	3.2049
H4	2.1437	1.0972	3.0334		2.7812	2.7812	2.1408	2.1408	2.5819	2.5819	3.0599	3.0599	3.7593	3.2049	3.7593	3.2049	2.5087	2.4772	2.5087	2.4772
C5	1.5341	2.5618	2.1408	2.7812		2.5017	3.0292	3.9287	1.0935	2.8075	3.3562	4.2368	1.0912	1.0889	2.6823	3.4691	4.0433	2.7368	4.7278	4.2824
C6	1.5341	2.5618	2.1408	2.7812	2.5017		3.9287	3.0292	2.8075	1.0935	4.2368	3.3562	2.6823	3.4691	1.0912	1.0889	4.7278	4.2824	4.0433	2.7368
C7	2.5618	1.5341	2.7812	2.1408	3.0292	3.9287		2.5017	3.3562	4.2368	1.0935	2.8075	4.0433	2.7368	4.7278	4.2824	1.0912	1.0889	2.6823	3.4691
C8	2.5618	1.5341	2.7812	2.1408	3.9287	3.0292	2.5017		4.2368	3.3562	2.8075	1.0935	4.7278	4.2824	4.0433	2.7368	2.6823	3.4691	1.0912	1.0889
H9	2.1776	2.8081	3.0599	2.5819	1.0935	2.8075	3.3562	4.2368		2.6727	3.9641	4.7809	1.7613	1.7637	3.0849	3.8341	4.2116	2.9215	4.9144	4.4861
H10	2.1776	2.8081	3.0599	2.5819	2.8075	1.0935	4.2368	3.3562	2.6727		4.7809	3.9641	3.0849	3.8341	1.7613	1.7637	4.9144	4.4861	4.2116	2.9215
H11	2.8081	2.1776	2.5819	3.0599	3.3562	4.2368	1.0935	2.8075	3.9641	4.7809		2.6727	4.2116	2.9215	4.9144	4.4861	1.7613	1.7637	3.0849	3.8341
H12	2.8081	2.1776	2.5819	3.0599	4.2368	3.3562	2.8075	1.0935	4.7809	3.9641	2.6727		4.9144	4.4861	4.2116	2.9215	3.0849	3.8341	1.7613	1.7637
H13	2.1725	3.5077	2.5087	3.7593	1.0912	2.6823	4.0433	4.7278	1.7613	3.0849	4.2116	4.9144		1.7568	2.3999	3.6734	5.0883	3.7601	5.6259	4.9544
H14	2.1956	2.8609	2.4772	3.2049	1.0889	3.4691	2.7368	4.2824	1.7637	3.8341	2.9215	4.4861	1.7568		3.6734	4.3365	3.7601	2.1929	4.9544	4.8594
H15	2.1725	3.5077	2.5087	3.7593	2.6823	1.0912	4.7278	4.0433	3.0849	1.7613	4.9144	4.2116	2.3999	3.6734		1.7568	5.6259	4.9544	5.0883	3.7601
H16	2.1956	2.8609	2.4772	3.2049	3.4691	1.0889	4.2824	2.7368	3.8341	1.7637	4.4861	2.9215	3.6734	4.3365	1.7568		4.9544	4.8594	3.7601	2.1929
H17	3.5077	2.1725	3.7593	2.5087	4.0433	4.7278	1.0912	2.6823	4.2116	4.9144	1.7613	3.0849	5.0883	3.7601	5.6259	4.9544		1.7568	2.3999	3.6734
H18	2.8609	2.1956	3.2049	2.4772	2.7368	4.2824	1.0889	3.4691	2.9215	4.4861	1.7637	3.8341	3.7601	2.1929	4.9544	4.8594	1.7568		3.6734	4.3365
H19	3.5077	2.1725	3.7593	2.5087	4.7278	4.0433	2.6823	1.0912	4.9144	4.2116	3.0849	1.7613	5.6259	4.9544	5.0883	3.7601	2.3999	3.6734		1.7568
H20	2.8609	2.1956	3.2049	2.4772	4.2824	2.7368	3.4691	1.0889	4.4861	2.9215	3.8341	1.7637	4.9544	4.8594	3.7601	2.1929	3.6734	4.3365	1.7568

picture of Butane, 2,3-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	107.018	C1	C2	C7	112.421
C1	C2	C8	112.421	C1	C5	H9	110.830
C1	C5	H13	110.561	C1	C5	H14	112.562
C1	C6	H10	110.830	C1	C6	H15	110.561
C1	C6	H16	112.562	C2	C1	H3	107.018
C2	C1	C5	112.421	C2	C1	C6	112.421
C2	C7	H11	110.830	C2	C7	H17	110.561
C2	C7	H18	112.562	C2	C8	H12	110.830
C2	C8	H19	110.561	C2	C8	H20	112.562
H3	C1	C5	107.746	H3	C1	C6	107.746
H4	C2	C7	107.746	H4	C2	C8	107.746
C5	C1	C6	109.253	C7	C2	C8	109.253
H9	C5	H13	107.458	H9	C5	H14	107.835
H10	C6	H15	107.458	H10	C6	H16	107.835
H11	C7	H17	107.458	H11	C7	H18	107.835
H12	C8	H19	107.458	H12	C8	H20	107.835
H13	C5	H14	107.385	H15	C6	H16	107.385
H17	C7	H18	107.385	H19	C8	H20	107.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.006
3	H	0.073
4	H	0.073
5	C	-0.310
6	C	-0.310
7	C	-0.310
8	C	-0.310
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.092
14	H	0.095
15	H	0.092
16	H	0.095
17	H	0.092
18	H	0.095
19	H	0.092
20	H	0.095

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	-41.979	-0.442	0.000
y	-0.442	-42.674	0.000
z	0.000	0.000	-43.007

Traceless
	x	y	z
x	0.862	-0.442	0.000
y	-0.442	-0.181	0.000
z	0.000	0.000	-0.681

Polar
3z²-r²	-1.362
x²-y²	0.695
xy	-0.442
xz	0.000
yz	0.000

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

	x	y	z
x	9.725	0.280	0.000
y	0.280	11.908	0.000
z	0.000	0.000	11.415

<r²> (average value of r²) Å²

<r²>	209.122
(<r²>)^1/2	14.461

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

	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 C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,3-dimethyl-)