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	-41.832706
Energy at 298.15K	-41.847894
HF Energy	-41.078014
Nuclear repulsion energy	152.170282

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'	3179	3018	57.05
2	A'	3172	3011	73.45
3	A'	3167	3006	71.48
4	A'	3161	3001	0.96
5	A'	3087	2931	25.91
6	A'	3070	2914	7.76
7	A'	3065	2910	57.81
8	A'	3061	2906	23.30
9	A'	1548	1470	13.66
10	A'	1537	1459	9.02
11	A'	1531	1453	7.34
12	A'	1516	1439	0.15
13	A'	1505	1429	0.21
14	A'	1456	1383	5.98
15	A'	1444	1371	5.39
16	A'	1432	1360	10.48
17	A'	1398	1327	0.78
18	A'	1319	1252	4.01
19	A'	1269	1205	6.89
20	A'	1118	1062	1.63
21	A'	1064	1010	2.64
22	A'	1030	978	4.41
23	A'	968	919	1.28
24	A'	909	863	0.29
25	A'	727	690	0.36
26	A'	484	459	0.41
27	A'	410	390	0.06
28	A'	361	343	0.02
29	A'	284	270	0.00
30	A'	258	245	0.02
31	A"	3189	3028	39.98
32	A"	3170	3010	41.64
33	A"	3164	3004	27.14
34	A"	3161	3001	2.41
35	A"	3127	2969	20.12
36	A"	3066	2910	42.85
37	A"	1543	1465	0.03
38	A"	1531	1454	13.70
39	A"	1512	1435	0.35
40	A"	1507	1430	0.10
41	A"	1433	1361	13.27
42	A"	1364	1295	0.57
43	A"	1276	1212	2.03
44	A"	1126	1069	0.22
45	A"	1022	970	0.46
46	A"	975	926	0.26
47	A"	969	920	0.42
48	A"	793	753	3.48
49	A"	421	399	0.05
50	A"	342	324	0.01
51	A"	299	284	0.00
52	A"	264	251	0.00
53	A"	210	199	0.00
54	A"	73	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42033.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 39906.2 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
0.14129	0.08215	0.08188

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	0.058	-2.193	0.000
C2	0.848	-0.863	0.000
C3	0.000	0.437	0.000
C4	0.974	1.638	0.000
C5	-0.888	0.517	1.262
C6	-0.888	0.517	-1.262
H7	0.420	2.594	0.000
H8	0.760	-3.047	0.000
H9	-0.278	0.420	2.180
H10	-0.278	0.420	-2.180
H11	-1.655	-0.278	1.272
H12	-1.655	-0.278	-1.272
H13	-1.413	1.490	1.301
H14	-1.413	1.490	-1.301
H15	-0.582	-2.287	0.895
H16	-0.582	-2.287	-0.895
H17	1.510	-0.840	0.889
H18	1.510	-0.840	-0.889
H19	1.623	1.617	0.895
H20	1.623	1.617	-0.895

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		1.5468	2.6302	3.9383	3.1353	3.1353	4.8009	1.1055	3.4191	3.4191	2.8671	2.8671	4.1734	4.1734	1.1040	1.1040	2.1739	2.1739	4.2152	4.2152
C2	1.5468		1.5514	2.5034	2.5514	2.5514	3.4835	2.1859	2.7683	2.7683	2.8678	2.8678	3.5123	3.5123	2.2073	2.2073	1.1085	1.1085	2.7482	2.7482
C3	2.6302	1.5514		1.5461	1.5457	1.5457	2.1981	3.5655	2.1977	2.1977	2.2065	2.2065	2.1903	2.1903	2.9252	2.9252	2.1680	2.1680	2.1978	2.1978
C4	3.9383	2.5034	1.5461		2.5136	2.5136	1.1059	4.6893	2.7933	2.7933	3.4929	3.4929	2.7223	2.7223	4.3153	4.3153	2.6866	2.6866	1.1061	1.1061
C5	3.1353	2.5514	1.5457	2.5136		2.5246	2.7607	4.1242	1.1065	3.4974	1.1044	2.7644	1.1062	2.7914	2.8439	3.5503	2.7806	3.4956	2.7669	3.4892
C6	3.1353	2.5514	1.5457	2.5136	2.5246		2.7607	4.1242	3.4974	1.1065	2.7644	1.1044	2.7914	1.1062	3.5503	2.8439	3.4956	2.7806	3.4892	2.7669
H7	4.8009	3.4835	2.1981	1.1059	2.7607	2.7607		5.6516	3.1573	3.1573	3.7648	3.7648	2.5040	2.5040	5.0626	5.0626	3.7117	3.7117	1.7904	1.7904
H8	1.1055	2.1859	3.5655	4.6893	4.1242	4.1242	5.6516		4.2245	4.2245	3.8883	3.8883	5.1957	5.1957	1.7830	1.7830	2.4940	2.4940	4.8270	4.8270
H9	3.4191	2.7683	2.1977	2.7933	1.1065	3.4974	3.1573	4.2245		4.3601	1.7914	3.7816	1.7907	3.8144	3.0116	4.1074	2.5398	3.7684	2.5884	3.8085
H10	3.4191	2.7683	2.1977	2.7933	3.4974	1.1065	3.1573	4.2245	4.3601		3.7816	1.7914	3.8144	1.7907	4.1074	3.0116	3.7684	2.5398	3.8085	2.5884
H11	2.8671	2.8678	2.2065	3.4929	1.1044	2.7644	3.7648	3.8883	1.7914	3.7816		2.5438	1.7845	3.1309	2.3086	3.1434	3.2374	3.8733	3.8058	4.3633
H12	2.8671	2.8678	2.2065	3.4929	2.7644	1.1044	3.7648	3.8883	3.7816	1.7914	2.5438		3.1309	1.7845	3.1434	2.3086	3.8733	3.2374	4.3633	3.8058
H13	4.1734	3.5123	2.1903	2.7223	1.1062	2.7914	2.5040	5.1957	1.7907	3.8144	1.7845	3.1309		2.6016	3.8882	4.4466	3.7605	4.3320	3.0660	3.7493
H14	4.1734	3.5123	2.1903	2.7223	2.7914	1.1062	2.5040	5.1957	3.8144	1.7907	3.1309	1.7845	2.6016		4.4466	3.8882	4.3320	3.7605	3.7493	3.0660
H15	1.1040	2.2073	2.9252	4.3153	2.8439	3.5503	5.0626	1.7830	3.0116	4.1074	2.3086	3.1434	3.8882	4.4466		1.7892	2.5430	3.1060	4.4839	4.8278
H16	1.1040	2.2073	2.9252	4.3153	3.5503	2.8439	5.0626	1.7830	4.1074	3.0116	3.1434	2.3086	4.4466	3.8882	1.7892		3.1060	2.5430	4.8278	4.4839
H17	2.1739	1.1085	2.1680	2.6866	2.7806	3.4956	3.7117	2.4940	2.5398	3.7684	3.2374	3.8733	3.7605	4.3320	2.5430	3.1060		1.7776	2.4603	3.0389
H18	2.1739	1.1085	2.1680	2.6866	3.4956	2.7806	3.7117	2.4940	3.7684	2.5398	3.8733	3.2374	4.3320	3.7605	3.1060	2.5430	1.7776		3.0389	2.4603
H19	4.2152	2.7482	2.1978	1.1061	2.7669	3.4892	1.7904	4.8270	2.5884	3.8085	3.8058	4.3633	3.0660	3.7493	4.4839	4.8278	2.4603	3.0389		1.7901
H20	4.2152	2.7482	2.1978	1.1061	3.4892	2.7669	1.7904	4.8270	3.8085	2.5884	4.3633	3.8058	3.7493	3.0660	4.8278	4.4839	3.0389	2.4603	1.7901

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	116.190	C1	C2	H17	108.791
C1	C2	H18	108.791	C2	C1	H8	109.888
C2	C1	H15	111.663	C2	C1	H16	111.663
C2	C3	C4	107.842	C2	C3	C5	110.934
C2	C3	C6	110.934	C3	C2	H17	108.029
C3	C2	H18	108.029	C3	C4	H7	110.872
C3	C4	H19	110.831	C3	C4	H20	110.831
C3	C5	H9	110.833	C3	C5	H11	111.660
C3	C5	H13	110.269	C3	C6	H10	110.833
C3	C6	H12	111.660	C3	C6	H14	110.269
C4	C3	C5	108.779	C4	C3	C6	108.779
C5	C3	C6	109.507	H7	C4	H19	108.078
H7	C4	H20	108.078	H8	C1	H15	107.600
H8	C1	H16	107.600	H9	C5	H11	108.240
H9	C5	H13	108.047	H10	C6	H12	108.240
H10	C6	H14	108.047	H11	C5	H13	107.659
H12	C6	H14	107.659	H15	C1	H16	108.255
H17	C2	H18	106.604	H19	C4	H20	108.035

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-)