CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-236.357934
Energy at 298.15K	-236.373112
HF Energy	-235.423793
Nuclear repulsion energy	266.385418

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3004	37.90
2	A'	3154	2997	52.59
3	A'	3146	2990	64.52
4	A'	3141	2985	1.54
5	A'	3077	2924	20.22
6	A'	3060	2908	7.93
7	A'	3052	2900	38.69
8	A'	3048	2896	22.93
9	A'	1538	1462	12.45
10	A'	1528	1452	6.75
11	A'	1524	1448	7.09
12	A'	1505	1430	0.25
13	A'	1493	1419	0.09
14	A'	1439	1367	4.79
15	A'	1425	1354	5.97
16	A'	1410	1340	8.41
17	A'	1381	1313	0.32
18	A'	1304	1240	1.47
19	A'	1262	1199	4.68
20	A'	1112	1057	0.99
21	A'	1056	1004	2.12
22	A'	1024	973	2.34
23	A'	962	914	0.72
24	A'	903	858	0.21
25	A'	730	694	0.31
26	A'	486	462	0.23
27	A'	408	387	0.13
28	A'	360	342	0.01
29	A'	283	269	0.03
30	A'	257	244	0.03
31	A"	3171	3013	27.17
32	A"	3151	2994	22.21
33	A"	3144	2987	29.90
34	A"	3141	2984	1.96
35	A"	3098	2943	18.45
36	A"	3055	2903	33.36
37	A"	1532	1456	0.08
38	A"	1521	1446	12.60
39	A"	1501	1427	0.10
40	A"	1497	1422	0.07
41	A"	1411	1341	10.50
42	A"	1354	1287	0.09
43	A"	1268	1205	0.97
44	A"	1116	1060	0.05
45	A"	1012	962	0.26
46	A"	968	920	0.08
47	A"	962	914	0.18
48	A"	791	752	1.76
49	A"	419	398	0.14
50	A"	341	324	0.01
51	A"	293	279	0.00
52	A"	255	242	0.00
53	A"	197	187	0.00
54	A"	60	57	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41743.0 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 39664.2 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 MP2/6-311G**

A	B	C
0.14382	0.08364	0.08339

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.885	-1.082	0.000
C2	1.168	0.271	0.000
C3	-0.371	0.222	0.000
C4	-0.892	1.664	0.000
C5	-0.892	-0.493	1.252
C6	-0.892	-0.493	-1.252
H7	-1.988	1.682	0.000
H8	2.969	-0.933	0.000
H9	-0.500	-0.021	2.160
H10	-0.500	-0.021	-2.160
H11	-0.605	-1.549	1.263
H12	-0.605	-1.549	-1.263
H13	-1.986	-0.445	1.289
H14	-1.986	-0.445	-1.289
H15	1.633	-1.671	0.886
H16	1.633	-1.671	-0.886
H17	1.489	0.846	0.880
H18	1.489	0.846	-0.880
H19	-0.541	2.203	0.888
H20	-0.541	2.203	-0.888

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		1.5304	2.6055	3.9045	3.1019	3.1019	4.7572	1.0944	3.3876	3.3876	2.8302	2.8302	4.1292	4.1292	1.0935	1.0935	2.1552	2.1552	4.1788	4.1788
C2	1.5304		1.5403	2.4867	2.5287	2.5287	3.4569	2.1663	2.7447	2.7447	2.8373	2.8373	3.4820	3.4820	2.1843	2.1843	1.0988	1.0988	2.7284	2.7284
C3	2.6055	1.5403		1.5330	1.5327	1.5327	2.1780	3.5345	2.1776	2.1776	2.1876	2.1876	2.1712	2.1712	2.8953	2.8953	2.1504	2.1504	2.1776	2.1776
C4	3.9045	2.4867	1.5330		2.4939	2.4939	1.0960	4.6530	2.7675	2.7675	3.4642	3.4642	2.7032	2.7032	4.2752	4.2752	2.6667	2.6667	1.0961	1.0961
C5	3.1019	2.5287	1.5327	2.4939		2.5035	2.7383	4.0824	1.0964	3.4667	1.0944	2.7422	1.0960	2.7670	2.8095	3.5112	2.7568	3.4647	2.7432	3.4597
C6	3.1019	2.5287	1.5327	2.4939	2.5035		2.7383	4.0824	3.4667	1.0964	2.7422	1.0944	2.7670	1.0960	3.5112	2.8095	3.4647	2.7568	3.4597	2.7432
H7	4.7572	3.4569	2.1780	1.0960	2.7383	2.7383		5.6042	3.1274	3.1274	3.7345	3.7345	2.4871	2.4871	5.0131	5.0131	3.6823	3.6823	1.7751	1.7751
H8	1.0944	2.1663	3.5345	4.6530	4.0824	4.0824	5.6042		4.1869	4.1869	3.8399	3.8399	5.1433	5.1433	1.7650	1.7650	2.4758	2.4758	4.7904	4.7904
H9	3.3876	2.7447	2.1776	2.7675	1.0964	3.4667	3.1274	4.1869		4.3204	1.7753	3.7500	1.7742	3.7800	2.9820	4.0677	2.5192	3.7346	2.5629	3.7734
H10	3.3876	2.7447	2.1776	2.7675	3.4667	1.0964	3.1274	4.1869	4.3204		3.7500	1.7753	3.7800	1.7742	4.0677	2.9820	3.7346	2.5192	3.7734	2.5629
H11	2.8302	2.8373	2.1876	3.4642	1.0944	2.7422	3.7345	3.8399	1.7753	3.7500		2.5253	1.7687	3.1048	2.2719	3.1041	3.2042	3.8353	3.7716	4.3253
H12	2.8302	2.8373	2.1876	3.4642	2.7422	1.0944	3.7345	3.8399	3.7500	1.7753	2.5253		3.1048	1.7687	3.1041	2.2719	3.8353	3.2042	4.3253	3.7716
H13	4.1292	3.4820	2.1712	2.7032	1.0960	2.7670	2.4871	5.1433	1.7742	3.7800	1.7687	3.1048		2.5785	3.8418	4.3963	3.7297	4.2950	3.0432	3.7200
H14	4.1292	3.4820	2.1712	2.7032	2.7670	1.0960	2.4871	5.1433	3.7800	1.7742	3.1048	1.7687	2.5785		4.3963	3.8418	4.2950	3.7297	3.7200	3.0432
H15	1.0935	2.1843	2.8953	4.2752	2.8095	3.5112	5.0131	1.7650	2.9820	4.0677	2.2719	3.1041	3.8418	4.3963		1.7716	2.5210	3.0777	4.4423	4.7832
H16	1.0935	2.1843	2.8953	4.2752	3.5112	2.8095	5.0131	1.7650	4.0677	2.9820	3.1041	2.2719	4.3963	3.8418	1.7716		3.0777	2.5210	4.7832	4.4423
H17	2.1552	1.0988	2.1504	2.6667	2.7568	3.4647	3.6823	2.4758	2.5192	3.7346	3.2042	3.8353	3.7297	4.2950	2.5210	3.0777		1.7593	2.4423	3.0147
H18	2.1552	1.0988	2.1504	2.6667	3.4647	2.7568	3.6823	2.4758	3.7346	2.5192	3.8353	3.2042	4.2950	3.7297	3.0777	2.5210	1.7593		3.0147	2.4423
H19	4.1788	2.7284	2.1776	1.0961	2.7432	3.4597	1.7751	4.7904	2.5629	3.7734	3.7716	4.3253	3.0432	3.7200	4.4423	4.7832	2.4423	3.0147		1.7753
H20	4.1788	2.7284	2.1776	1.0961	3.4597	2.7432	1.7751	4.7904	3.7734	2.5629	4.3253	3.7716	3.7200	3.0432	4.7832	4.4423	3.0147	2.4423	1.7753

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	116.096	C1	C2	H17	109.007
C1	C2	H18	109.007	C2	C1	H8	110.141
C2	C1	H15	111.617	C2	C1	H16	111.617
C2	C3	C4	108.023	C2	C3	C5	110.747
C2	C3	C6	110.747	C3	C2	H17	107.968
C3	C2	H18	107.968	C3	C4	H7	110.787
C3	C4	H19	110.748	C3	C4	H20	110.748
C3	C5	H9	110.755	C3	C5	H11	111.670
C3	C5	H13	110.275	C3	C6	H10	110.755
C3	C6	H12	111.670	C3	C6	H14	110.275
C4	C3	C5	108.880	C4	C3	C6	108.880
C5	C3	C6	109.512	H7	C4	H19	108.150
H7	C4	H20	108.150	H8	C1	H15	107.548
H8	C1	H16	107.548	H9	C5	H11	108.261
H9	C5	H13	108.052	H10	C6	H12	108.261
H10	C6	H14	108.052	H11	C5	H13	107.699
H12	C6	H14	107.699	H15	C1	H16	108.195
H17	C2	H18	106.367	H19	C4	H20	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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