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	-236.238361
Energy at 298.15K	-236.253612
HF Energy	-235.361590
Nuclear repulsion energy	262.233375

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	3159	3008	0.00
2	A_g	3128	2978	0.00
3	A_g	3061	2915	0.00
4	A_g	3013	2869	0.00
5	A_g	1579	1503	0.00
6	A_g	1554	1480	0.00
7	A_g	1474	1404	0.00
8	A_g	1433	1364	0.00
9	A_g	1254	1194	0.00
10	A_g	1232	1173	0.00
11	A_g	989	942	0.00
12	A_g	782	745	0.00
13	A_g	514	490	0.00
14	A_g	410	390	0.00
15	A_g	245	233	0.00
16	A_u	3157	3007	59.38
17	A_u	3121	2972	0.24
18	A_u	3055	2910	35.72
19	A_u	1560	1486	4.81
20	A_u	1534	1461	1.16
21	A_u	1457	1387	9.61
22	A_u	1386	1319	2.44
23	A_u	1126	1072	1.31
24	A_u	1003	955	0.62
25	A_u	954	908	1.90
26	A_u	328	313	0.00
27	A_u	202	193	0.02
28	A_u	64	61	0.00
29	B_g	3142	2992	0.00
30	B_g	3121	2972	0.00
31	B_g	3054	2908	0.00
32	B_g	1542	1468	0.00
33	B_g	1540	1466	0.00
34	B_g	1455	1386	0.00
35	B_g	1404	1337	0.00
36	B_g	1215	1157	0.00
37	B_g	991	944	0.00
38	B_g	950	904	0.00
39	B_g	441	420	0.00
40	B_g	208	198	0.00
41	B_u	3146	2996	73.93
42	B_u	3129	2980	138.82
43	B_u	3058	2912	58.20
44	B_u	3026	2882	37.60
45	B_u	1560	1485	21.65
46	B_u	1553	1479	10.19
47	B_u	1469	1399	13.22
48	B_u	1347	1283	4.98
49	B_u	1215	1157	6.13
50	B_u	1027	978	4.90
51	B_u	904	861	1.89
52	B_u	424	404	0.04
53	B_u	361	343	0.09
54	B_u	229	218	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42140.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 40130.4 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 QCISD/6-31G*

A	B	C
0.14037	0.09625	0.06255

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	0.772	0.000
C2	0.000	-0.772	0.000
H3	-1.055	1.098	0.000
H4	1.055	-1.098	0.000
C5	0.673	1.352	1.252
C6	0.673	1.352	-1.252
C7	-0.673	-1.352	1.252
C8	-0.673	-1.352	-1.252
H9	1.705	0.982	1.341
H10	1.705	0.982	-1.341
H11	-1.705	-0.982	1.341
H12	-1.705	-0.982	-1.341
H13	0.716	2.447	1.194
H14	0.139	1.092	2.172
H15	0.716	2.447	-1.194
H16	0.139	1.092	-2.172
H17	-0.716	-2.447	1.194
H18	-0.139	-1.092	2.172
H19	-0.716	-2.447	-1.194
H20	-0.139	-1.092	-2.172

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		1.5450	1.1041	2.1476	1.5348	1.5348	2.5559	2.5559	2.1792	2.1792	2.7896	2.7896	2.1775	2.1999	2.1775	2.1999	3.5075	2.8659	3.5075	2.8659
C2	1.5450		2.1476	1.1041	2.5559	2.5559	1.5348	1.5348	2.7896	2.7896	2.1792	2.1792	3.5075	2.8659	3.5075	2.8659	2.1775	2.1999	2.1775	2.1999
H3	1.1041	2.1476		3.0456	2.1489	2.1489	2.7775	2.7775	3.0706	3.0706	2.5586	2.5586	2.5260	2.4787	2.5260	2.4787	3.7561	3.2177	3.7561	3.2177
H4	2.1476	1.1041	3.0456		2.7775	2.7775	2.1489	2.1489	2.5586	2.5586	3.0706	3.0706	3.7561	3.2177	3.7561	3.2177	2.5260	2.4787	2.5260	2.4787
C5	1.5348	2.5559	2.1489	2.7775		2.5036	3.0201	3.9229	1.0996	2.8150	3.3328	4.2217	1.0977	1.0953	2.6798	3.4751	4.0452	2.7346	4.7266	4.2842
C6	1.5348	2.5559	2.1489	2.7775	2.5036		3.9229	3.0201	2.8150	1.0996	4.2217	3.3328	2.6798	3.4751	1.0977	1.0953	4.7266	4.2842	4.0452	2.7346
C7	2.5559	1.5348	2.7775	2.1489	3.0201	3.9229		2.5036	3.3328	4.2217	1.0996	2.8150	4.0452	2.7346	4.7266	4.2842	1.0977	1.0953	2.6798	3.4751
C8	2.5559	1.5348	2.7775	2.1489	3.9229	3.0201	2.5036		4.2217	3.3328	2.8150	1.0996	4.7266	4.2842	4.0452	2.7346	2.6798	3.4751	1.0977	1.0953
H9	2.1792	2.7896	3.0706	2.5586	1.0996	2.8150	3.3328	4.2217		2.6821	3.9345	4.7617	1.7740	1.7761	3.0902	3.8479	4.1998	2.8966	4.9031	4.4768
H10	2.1792	2.7896	3.0706	2.5586	2.8150	1.0996	4.2217	3.3328	2.6821		4.7617	3.9345	3.0902	3.8479	1.7740	1.7761	4.9031	4.4768	4.1998	2.8966
H11	2.7896	2.1792	2.5586	3.0706	3.3328	4.2217	1.0996	2.8150	3.9345	4.7617		2.6821	4.1998	2.8966	4.9031	4.4768	1.7740	1.7761	3.0902	3.8479
H12	2.7896	2.1792	2.5586	3.0706	4.2217	3.3328	2.8150	1.0996	4.7617	3.9345	2.6821		4.9031	4.4768	4.1998	2.8966	3.0902	3.8479	1.7740	1.7761
H13	2.1775	3.5075	2.5260	3.7561	1.0977	2.6798	4.0452	4.7266	1.7740	3.0902	4.1998	4.9031		1.7683	2.3871	3.6738	5.0993	3.7700	5.6304	4.9581
H14	2.1999	2.8659	2.4787	3.2177	1.0953	3.4751	2.7346	4.2842	1.7761	3.8479	2.8966	4.4768	1.7683		3.6738	4.3442	3.7700	2.2014	4.9581	4.8702
H15	2.1775	3.5075	2.5260	3.7561	2.6798	1.0977	4.7266	4.0452	3.0902	1.7740	4.9031	4.1998	2.3871	3.6738		1.7683	5.6304	4.9581	5.0993	3.7700
H16	2.1999	2.8659	2.4787	3.2177	3.4751	1.0953	4.2842	2.7346	3.8479	1.7761	4.4768	2.8966	3.6738	4.3442	1.7683		4.9581	4.8702	3.7700	2.2014
H17	3.5075	2.1775	3.7561	2.5260	4.0452	4.7266	1.0977	2.6798	4.1998	4.9031	1.7740	3.0902	5.0993	3.7700	5.6304	4.9581		1.7683	2.3871	3.6738
H18	2.8659	2.1999	3.2177	2.4787	2.7346	4.2842	1.0953	3.4751	2.8966	4.4768	1.7761	3.8479	3.7700	2.2014	4.9581	4.8702	1.7683		3.6738	4.3442
H19	3.5075	2.1775	3.7561	2.5260	4.7266	4.0452	2.6798	1.0977	4.9031	4.1998	3.0902	1.7740	5.6304	4.9581	5.0993	3.7700	2.3871	3.6738		1.7683
H20	2.8659	2.1999	3.2177	2.4787	4.2842	2.7346	3.4751	1.0953	4.4768	2.8966	3.8479	1.7761	4.9581	4.8702	3.7700	2.2014	3.6738	4.3442	1.7683

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	107.156	C1	C2	C7	112.171
C1	C2	C8	112.171	C1	C5	H9	110.530
C1	C5	H13	110.510	C1	C5	H14	112.449
C1	C6	H10	110.530	C1	C6	H15	110.510
C1	C6	H16	112.449	C2	C1	H3	107.156
C2	C1	C5	112.171	C2	C1	C6	112.171
C2	C7	H11	110.530	C2	C7	H17	110.510
C2	C7	H18	112.449	C2	C8	H12	110.530
C2	C8	H19	110.510	C2	C8	H20	112.449
H3	C1	C5	107.926	H3	C1	C6	107.926
H4	C2	C7	107.926	H4	C2	C8	107.926
C5	C1	C6	109.292	C7	C2	C8	109.292
H9	C5	H13	107.671	H9	C5	H14	108.027
H10	C6	H15	107.671	H10	C6	H16	108.027
H11	C7	H17	107.671	H11	C7	H18	108.027
H12	C8	H19	107.671	H12	C8	H20	108.027
H13	C5	H14	107.474	H15	C6	H16	107.474
H17	C7	H18	107.474	H19	C8	H20	107.474

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-)