CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-235.905138
Energy at 298.15K	-235.920302
HF Energy	-235.263290
Nuclear repulsion energy	259.437195

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2985	0.00
2	A_g	3068	2956	0.00
3	A_g	3002	2893	0.00
4	A_g	2949	2842	0.00
5	A_g	1576	1519	0.00
6	A_g	1553	1496	0.00
7	A_g	1477	1424	0.00
8	A_g	1407	1356	0.00
9	A_g	1254	1208	0.00
10	A_g	1229	1185	0.00
11	A_g	965	929	0.00
12	A_g	760	732	0.00
13	A_g	510	491	0.00
14	A_g	398	383	0.00
15	A_g	235	226	0.00
16	A_u	3096	2984	67.99
17	A_u	3061	2949	0.24
18	A_u	2997	2888	41.24
19	A_u	1561	1504	4.79
20	A_u	1538	1482	1.64
21	A_u	1458	1405	9.37
22	A_u	1382	1331	3.56
23	A_u	1101	1061	2.25
24	A_u	1002	965	0.08
25	A_u	959	924	2.03
26	A_u	317	305	0.00
27	A_u	195	188	0.02
28	A_u	62	59	0.00
29	B_g	3082	2970	0.00
30	B_g	3061	2949	0.00
31	B_g	2996	2887	0.00
32	B_g	1545	1488	0.00
33	B_g	1543	1487	0.00
34	B_g	1451	1398	0.00
35	B_g	1402	1351	0.00
36	B_g	1198	1154	0.00
37	B_g	984	948	0.00
38	B_g	956	921	0.00
39	B_g	439	423	0.00
40	B_g	200	193	0.00
41	B_u	3086	2974	83.27
42	B_u	3070	2958	162.24
43	B_u	2999	2890	65.53
44	B_u	2964	2856	40.25
45	B_u	1559	1502	20.17
46	B_u	1554	1498	11.63
47	B_u	1470	1417	13.39
48	B_u	1355	1306	4.43
49	B_u	1212	1168	6.47
50	B_u	1033	996	5.50
51	B_u	877	845	1.65
52	B_u	420	405	0.08
53	B_u	355	342	0.08
54	B_u	218	210	0.03

Unscaled Zero Point Vibrational Energy (zpe) 41617.2 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 40102.3 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 QCISD/6-31G

A	B	C
0.13696	0.09414	0.06107

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.000
C2	0.000	-0.783	0.000
H3	-1.062	1.107	0.000
H4	1.062	-1.107	0.000
C5	0.680	1.369	1.270
C6	0.680	1.369	-1.270
C7	-0.680	-1.369	1.270
C8	-0.680	-1.369	-1.270
H9	1.715	0.991	1.359
H10	1.715	0.991	-1.359
H11	-1.715	-0.991	1.359
H12	-1.715	-0.991	-1.359
H13	0.724	2.470	1.206
H14	0.136	1.106	2.190
H15	0.724	2.470	-1.206
H16	0.136	1.106	-2.190
H17	-0.724	-2.470	1.206
H18	-0.136	-1.106	2.190
H19	-0.724	-2.470	-1.206
H20	-0.136	-1.106	-2.190

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		1.5652	1.1104	2.1673	1.5549	1.5549	2.5887	2.5887	2.1986	2.1986	2.8170	2.8170	2.1967	2.2183	2.1967	2.2183	3.5434	2.8956	3.5434	2.8956
C2	1.5652		2.1673	1.1104	2.5887	2.5887	1.5549	1.5549	2.8170	2.8170	2.1986	2.1986	3.5434	2.8956	3.5434	2.8956	2.1967	2.2183	2.1967	2.2183
H3	1.1104	2.1673		3.0677	2.1715	2.1715	2.8079	2.8079	3.0944	3.0944	2.5835	2.5835	2.5500	2.4965	2.5500	2.4965	3.7894	3.2486	3.7894	3.2486
H4	2.1673	1.1104	3.0677		2.8079	2.8079	2.1715	2.1715	2.5835	2.5835	3.0944	3.0944	3.7894	3.2486	3.7894	3.2486	2.5500	2.4965	2.5500	2.4965
C5	1.5549	2.5887	2.1715	2.8079		2.5391	3.0564	3.9735	1.1056	2.8505	3.3635	4.2681	1.1037	1.1013	2.7101	3.5122	4.0873	2.7639	4.7784	4.3315
C6	1.5549	2.5887	2.1715	2.8079	2.5391		3.9735	3.0564	2.8505	1.1056	4.2681	3.3635	2.7101	3.5122	1.1037	1.1013	4.7784	4.3315	4.0873	2.7639
C7	2.5887	1.5549	2.8079	2.1715	3.0564	3.9735		2.5391	3.3635	4.2681	1.1056	2.8505	4.0873	2.7639	4.7784	4.3315	1.1037	1.1013	2.7101	3.5122
C8	2.5887	1.5549	2.8079	2.1715	3.9735	3.0564	2.5391		4.2681	3.3635	2.8505	1.1056	4.7784	4.3315	4.0873	2.7639	2.7101	3.5122	1.1037	1.1013
H9	2.1986	2.8170	3.0944	2.5835	1.1056	2.8505	3.3635	4.2681		2.7187	3.9620	4.8051	1.7869	1.7885	3.1230	3.8870	4.2365	2.9183	4.9505	4.5195
H10	2.1986	2.8170	3.0944	2.5835	2.8505	1.1056	4.2681	3.3635	2.7187		4.8051	3.9620	3.1230	3.8870	1.7869	1.7885	4.9505	4.5195	4.2365	2.9183
H11	2.8170	2.1986	2.5835	3.0944	3.3635	4.2681	1.1056	2.8505	3.9620	4.8051		2.7187	4.2365	2.9183	4.9505	4.5195	1.7869	1.7885	3.1230	3.8870
H12	2.8170	2.1986	2.5835	3.0944	4.2681	3.3635	2.8505	1.1056	4.8051	3.9620	2.7187		4.9505	4.5195	4.2365	2.9183	3.1230	3.8870	1.7869	1.7885
H13	2.1967	3.5434	2.5500	3.7894	1.1037	2.7101	4.0873	4.7784	1.7869	3.1230	4.2365	4.9505		1.7810	2.4129	3.7071	5.1469	3.8072	5.6845	5.0065
H14	2.2183	2.8956	2.4965	3.2486	1.1013	3.5122	2.7639	4.3315	1.7885	3.8870	2.9183	4.5195	1.7810		3.7071	4.3807	3.8072	2.2295	5.0065	4.9154
H15	2.1967	3.5434	2.5500	3.7894	2.7101	1.1037	4.7784	4.0873	3.1230	1.7869	4.9505	4.2365	2.4129	3.7071		1.7810	5.6845	5.0065	5.1469	3.8072
H16	2.2183	2.8956	2.4965	3.2486	3.5122	1.1013	4.3315	2.7639	3.8870	1.7885	4.5195	2.9183	3.7071	4.3807	1.7810		5.0065	4.9154	3.8072	2.2295
H17	3.5434	2.1967	3.7894	2.5500	4.0873	4.7784	1.1037	2.7101	4.2365	4.9505	1.7869	3.1230	5.1469	3.8072	5.6845	5.0065		1.7810	2.4129	3.7071
H18	2.8956	2.2183	3.2486	2.4965	2.7639	4.3315	1.1013	3.5122	2.9183	4.5195	1.7885	3.8870	3.8072	2.2295	5.0065	4.9154	1.7810		3.7071	4.3807
H19	3.5434	2.1967	3.7894	2.5500	4.7784	4.0873	2.7101	1.1037	4.9505	4.2365	3.1230	1.7869	5.6845	5.0065	5.1469	3.8072	2.4129	3.7071		1.7810
H20	2.8956	2.2183	3.2486	2.4965	4.3315	2.7639	3.5122	1.1013	4.5195	2.9183	3.8870	1.7885	5.0065	4.9154	3.8072	2.2295	3.7071	4.3807	1.7810

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	106.970	C1	C2	C7	112.138
C1	C2	C8	112.138	C1	C5	H9	110.315
C1	C5	H13	110.279	C1	C5	H14	112.137
C1	C6	H10	110.315	C1	C6	H15	110.279
C1	C6	H16	112.137	C2	C1	H3	106.970
C2	C1	C5	112.138	C2	C1	C6	112.138
C2	C7	H11	110.315	C2	C7	H17	110.279
C2	C7	H18	112.137	C2	C8	H12	110.315
C2	C8	H19	110.279	C2	C8	H20	112.137
H3	C1	C5	107.961	H3	C1	C6	107.961
H4	C2	C7	107.961	H4	C2	C8	107.961
C5	C1	C6	109.471	C7	C2	C8	109.471
H9	C5	H13	107.957	H9	C5	H14	108.273
H10	C6	H15	107.957	H10	C6	H16	108.273
H11	C7	H17	107.957	H11	C7	H18	108.273
H12	C8	H19	107.957	H12	C8	H20	108.273
H13	C5	H14	107.745	H15	C6	H16	107.745
H17	C7	H18	107.745	H19	C8	H20	107.745

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Butane, 2,3-dimethyl-)

using model chemistry: QCISD/6-31G

States and conformations

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