CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-41.477723
Energy at 298.15K	-41.492729
HF Energy	-40.972028
Nuclear repulsion energy	150.154239

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3023	90.90
2	A'	3121	3016	183.37
3	A'	3118	3013	42.51
4	A'	3111	3006	2.86
5	A'	3031	2929	31.82
6	A'	3016	2914	16.09
7	A'	3012	2910	75.61
8	A'	3007	2906	36.73
9	A'	1544	1492	14.05
10	A'	1535	1483	9.99
11	A'	1530	1478	6.20
12	A'	1518	1467	0.67
13	A'	1504	1453	0.08
14	A'	1462	1413	4.40
15	A'	1449	1400	10.32
16	A'	1434	1386	8.54
17	A'	1402	1354	0.29
18	A'	1312	1268	5.67
19	A'	1265	1223	7.56
20	A'	1114	1076	2.79
21	A'	1047	1011	2.61
22	A'	1032	997	3.76
23	A'	953	921	0.88
24	A'	886	856	0.28
25	A'	700	676	0.32
26	A'	481	465	0.39
27	A'	405	391	0.04
28	A'	354	342	0.03
29	A'	265	256	0.01
30	A'	242	234	0.02
31	A"	3137	3031	67.86
32	A"	3121	3016	93.47
33	A"	3113	3008	14.20
34	A"	3110	3005	2.55
35	A"	3076	2973	23.84
36	A"	3011	2910	59.97
37	A"	1540	1488	0.00
38	A"	1530	1478	14.03
39	A"	1515	1464	0.35
40	A"	1509	1459	0.06
41	A"	1435	1387	12.38
42	A"	1356	1311	1.98
43	A"	1276	1233	2.82
44	A"	1131	1092	0.38
45	A"	1022	987	1.06
46	A"	979	946	0.03
47	A"	955	923	0.09
48	A"	801	774	3.45
49	A"	414	400	0.05
50	A"	333	322	0.01
51	A"	273	264	0.00
52	A"	239	231	0.00
53	A"	191	184	0.00
54	A"	66	64	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41553.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 40152.8 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 MP2/CEP-31G

A	B	C
0.13707	0.07965	0.07940

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.060	-2.227	0.000
C2	0.864	-0.876	0.000
C3	0.000	0.445	0.000
C4	0.989	1.668	0.000
C5	-0.904	0.523	1.284
C6	-0.904	0.523	-1.284
H7	0.425	2.627	0.000
H8	0.765	-3.088	0.000
H9	-0.287	0.417	2.205
H10	-0.287	0.417	-2.205
H11	-1.677	-0.276	1.286
H12	-1.677	-0.276	-1.286
H13	-1.426	1.505	1.326
H14	-1.426	1.505	-1.326
H15	-0.584	-2.318	0.900
H16	-0.584	-2.318	-0.900
H17	1.527	-0.851	0.898
H18	1.527	-0.851	-0.898
H19	1.641	1.646	0.902
H20	1.641	1.646	-0.902

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5721	2.6729	4.0050	3.1845	3.1845	4.8685	1.1125	3.4604	3.4604	2.9119	2.9119	4.2303	4.2303	1.1109	1.1109	2.2026	2.2026	4.2798	4.2798
C2	1.5721		1.5785	2.5477	2.5944	2.5944	3.5311	2.2140	2.8035	2.8035	2.9102	2.9102	3.5597	3.5597	2.2328	2.2328	1.1163	1.1163	2.7893	2.7893
C3	2.6729	1.5785		1.5733	1.5723	1.5723	2.2236	3.6148	2.2241	2.2241	2.2325	2.2325	2.2171	2.2171	2.9637	2.9637	2.1949	2.1949	2.2245	2.2245
C4	4.0050	2.5477	1.5733		2.5583	2.5583	1.1128	4.7617	2.8388	2.8388	3.5411	3.5411	2.7603	2.7603	4.3789	4.3789	2.7283	2.7283	1.1129	1.1129
C5	3.1845	2.5944	1.5723	2.5583		2.5687	2.8009	4.1799	1.1133	3.5453	1.1113	2.8003	1.1132	2.8375	2.8839	3.5976	2.8187	3.5436	2.8073	3.5378
C6	3.1845	2.5944	1.5723	2.5583	2.5687		2.8009	4.1799	3.5453	1.1133	2.8003	1.1113	2.8375	1.1132	3.5976	2.8839	3.5436	2.8187	3.5378	2.8073
H7	4.8685	3.5311	2.2236	1.1128	2.8009	2.8009		5.7256	3.2028	3.2028	3.8077	3.8077	2.5389	2.5389	5.1267	5.1267	3.7579	3.7579	1.8040	1.8040
H8	1.1125	2.2140	3.6148	4.7617	4.1799	4.1799	5.7256		4.2723	4.2723	3.9402	3.9402	5.2586	5.2586	1.7957	1.7957	2.5278	2.5278	4.8984	4.8984
H9	3.4604	2.8035	2.2241	2.8388	1.1133	3.5453	3.2028	4.2723		4.4106	1.8043	3.8209	1.8041	3.8667	3.0442	4.1485	2.5706	3.8114	2.6317	3.8579
H10	3.4604	2.8035	2.2241	2.8388	3.5453	1.1133	3.2028	4.2723	4.4106		3.8209	1.8043	3.8667	1.8041	4.1485	3.0442	3.8114	2.5706	3.8579	2.6317
H11	2.9119	2.9102	2.2325	3.5411	1.1113	2.8003	3.8077	3.9402	1.8043	3.8209		2.5720	1.7983	3.1709	2.3477	3.1849	3.2781	3.9196	3.8529	4.4142
H12	2.9119	2.9102	2.2325	3.5411	2.8003	1.1113	3.8077	3.9402	3.8209	1.8043	2.5720		3.1709	1.7983	3.1849	2.3477	3.9196	3.2781	4.4142	3.8529
H13	4.2303	3.5597	2.2171	2.7603	1.1132	2.8375	2.5389	5.2586	1.8041	3.8667	1.7983	3.1709		2.6520	3.9370	4.5029	3.8020	4.3837	3.0991	3.7933
H14	4.2303	3.5597	2.2171	2.7603	2.8375	1.1132	2.5389	5.2586	3.8667	1.8041	3.1709	1.7983	2.6520		4.5029	3.9370	4.3837	3.8020	3.7933	3.0991
H15	1.1109	2.2328	2.9637	4.3789	2.8839	3.5976	5.1267	1.7957	3.0442	4.1485	2.3477	3.1849	3.9370	4.5029		1.8008	2.5706	3.1370	4.5456	4.8899
H16	1.1109	2.2328	2.9637	4.3789	3.5976	2.8839	5.1267	1.7957	4.1485	3.0442	3.1849	2.3477	4.5029	3.9370	1.8008		3.1370	2.5706	4.8899	4.5456
H17	2.2026	1.1163	2.1949	2.7283	2.8187	3.5436	3.7579	2.5278	2.5706	3.8114	3.2781	3.9196	3.8020	4.3837	2.5706	3.1370		1.7954	2.5001	3.0805
H18	2.2026	1.1163	2.1949	2.7283	3.5436	2.8187	3.7579	2.5278	3.8114	2.5706	3.9196	3.2781	4.3837	3.8020	3.1370	2.5706	1.7954		3.0805	2.5001
H19	4.2798	2.7893	2.2245	1.1129	2.8073	3.5378	1.8040	4.8984	2.6317	3.8579	3.8529	4.4142	3.0991	3.7933	4.5456	4.8899	2.5001	3.0805		1.8043
H20	4.2798	2.7893	2.2245	1.1129	3.5378	2.8073	1.8040	4.8984	3.8579	2.6317	4.4142	3.8529	3.7933	3.0991	4.8899	4.5456	3.0805	2.5001	1.8043

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.066	C1	C2	H17	108.844
C1	C2	H18	108.844	C2	C1	H8	109.932
C2	C1	H15	111.496	C2	C1	H16	111.496
C2	C3	C4	107.862	C2	C3	C5	110.852
C2	C3	C6	110.852	C3	C2	H17	107.839
C3	C2	H18	107.839	C3	C4	H7	110.577
C3	C4	H19	110.642	C3	C4	H20	110.642
C3	C5	H9	110.652	C3	C5	H11	111.435
C3	C5	H13	110.122	C3	C6	H10	110.652
C3	C6	H12	111.435	C3	C6	H14	110.122
C4	C3	C5	108.835	C4	C3	C6	108.835
C5	C3	C6	109.544	H7	C4	H19	108.292
H7	C4	H20	108.292	H8	C1	H15	107.734
H8	C1	H16	107.734	H9	C5	H11	108.398
H9	C5	H13	108.245	H10	C6	H12	108.398
H10	C6	H14	108.245	H11	C5	H13	107.883
H12	C6	H14	107.883	H15	C1	H16	108.297
H17	C2	H18	107.056	H19	C4	H20	108.310

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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, 2,2-dimethyl-)

using model chemistry: MP2/CEP-31G

States and conformations

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