CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-235.824914
Energy at 298.15K	-235.839852
HF Energy	-235.287154
Nuclear repulsion energy	261.709879

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3004	65.63
2	A'	3112	2997	91.70
3	A'	3107	2993	79.31
4	A'	3100	2985	3.16
5	A'	3023	2912	26.98
6	A'	3009	2898	12.19
7	A'	3004	2893	61.89
8	A'	3000	2889	29.86
9	A'	1556	1498	15.93
10	A'	1549	1492	13.08
11	A'	1541	1484	7.74
12	A'	1530	1473	1.38
13	A'	1512	1456	0.08
14	A'	1466	1412	4.05
15	A'	1454	1400	15.16
16	A'	1437	1384	10.63
17	A'	1405	1353	0.53
18	A'	1308	1260	4.82
19	A'	1264	1217	7.04
20	A'	1115	1074	3.19
21	A'	1042	1003	4.01
22	A'	1034	996	2.65
23	A'	950	915	0.94
24	A'	882	849	0.30
25	A'	699	673	0.34
26	A'	487	469	0.46
27	A'	410	395	0.02
28	A'	358	344	0.03
29	A'	265	255	0.02
30	A'	237	228	0.02
31	A"	3129	3013	47.47
32	A"	3111	2996	51.77
33	A"	3102	2988	27.94
34	A"	3098	2984	2.08
35	A"	3059	2946	20.80
36	A"	3004	2893	50.18
37	A"	1553	1496	0.11
38	A"	1541	1484	16.84
39	A"	1527	1471	0.39
40	A"	1522	1466	0.06
41	A"	1438	1385	15.36
42	A"	1354	1304	1.62
43	A"	1278	1231	2.86
44	A"	1132	1090	0.48
45	A"	1025	987	1.05
46	A"	982	946	0.01
47	A"	951	916	0.04
48	A"	806	777	3.59
49	A"	420	405	0.01
50	A"	335	323	0.01
51	A"	268	258	0.00
52	A"	231	223	0.00
53	A"	168	162	0.00
54	A"	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41529.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 39997.0 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/LANL2DZ

A	B	C
0.13853	0.08047	0.08023

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	-2.218	0.000
C2	0.848	-0.882	0.000
C3	0.000	0.441	0.000
C4	0.993	1.651	0.000
C5	-0.899	0.525	1.278
C6	-0.899	0.525	-1.278
H7	0.439	2.609	0.000
H8	0.728	-3.081	0.000
H9	-0.286	0.414	2.194
H10	-0.286	0.414	-2.194
H11	-1.673	-0.264	1.279
H12	-1.673	-0.264	-1.279
H13	-1.411	1.505	1.320
H14	-1.411	1.505	-1.320
H15	-0.605	-2.301	0.895
H16	-0.605	-2.301	-0.895
H17	1.508	-0.865	0.893
H18	1.508	-0.865	-0.893
H19	1.641	1.624	0.897
H20	1.641	1.624	-0.897

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		1.5627	2.6587	3.9846	3.1664	3.1664	4.8436	1.1059	3.4413	3.4413	2.8944	2.8944	4.2067	4.2067	1.1045	1.1045	2.1894	2.1894	4.2587	4.2587
C2	1.5627		1.5717	2.5370	2.5814	2.5814	3.5154	2.2019	2.7894	2.7894	2.8945	2.8945	3.5423	3.5423	2.2191	2.2191	1.1106	1.1106	2.7775	2.7775
C3	2.6587	1.5717		1.5651	1.5642	1.5642	2.2125	3.5961	2.2126	2.2126	2.2210	2.2210	2.2061	2.2061	2.9466	2.9466	2.1857	2.1857	2.2131	2.2131
C4	3.9846	2.5370	1.5651		2.5452	2.5452	1.1070	4.7389	2.8246	2.8246	3.5228	3.5228	2.7467	2.7467	4.3549	4.3549	2.7186	2.7186	1.1072	1.1072
C5	3.1664	2.5814	1.5642	2.5452		2.5553	2.7871	4.1565	1.1075	3.5269	1.1053	2.7855	1.1072	2.8237	2.8660	3.5764	2.8055	3.5264	2.7932	3.5197
C6	3.1664	2.5814	1.5642	2.5452	2.5553		2.7871	4.1565	3.5269	1.1075	2.7855	1.1053	2.8237	1.1072	3.5764	2.8660	3.5264	2.8055	3.5197	2.7932
H7	4.8436	3.5154	2.2125	1.1070	2.7871	2.7871		5.6974	3.1872	3.1872	3.7886	3.7886	2.5273	2.5273	5.0988	5.0988	3.7429	3.7429	1.7944	1.7944
H8	1.1059	2.2019	3.5961	4.7389	4.1565	4.1565	5.6974		4.2492	4.2492	3.9164	3.9164	5.2296	5.2296	1.7849	1.7849	2.5135	2.5135	4.8759	4.8759
H9	3.4413	2.7894	2.2126	2.8246	1.1075	3.5269	3.1872	4.2492		4.3878	1.7945	3.8007	1.7941	3.8477	3.0259	4.1249	2.5588	3.7928	2.6189	3.8385
H10	3.4413	2.7894	2.2126	2.8246	3.5269	1.1075	3.1872	4.2492	4.3878		3.8007	1.7945	3.8477	1.7941	4.1249	3.0259	3.7928	2.5588	3.8385	2.6189
H11	2.8944	2.8945	2.2210	3.5228	1.1053	2.7855	3.7886	3.9164	1.7945	3.8007		2.5583	1.7885	3.1550	2.3320	3.1654	3.2608	3.8991	3.8332	4.3915
H12	2.8944	2.8945	2.2210	3.5228	2.7855	1.1053	3.7886	3.9164	3.8007	1.7945	2.5583		3.1550	1.7885	3.1654	2.3320	3.8991	3.2608	4.3915	3.8332
H13	4.2067	3.5423	2.2061	2.7467	1.1072	2.8237	2.5273	5.2296	1.7941	3.8477	1.7885	3.1550		2.6405	3.9132	4.4769	3.7844	4.3633	3.0836	3.7746
H14	4.2067	3.5423	2.2061	2.7467	2.8237	1.1072	2.5273	5.2296	3.8477	1.7941	3.1550	1.7885	2.6405		4.4769	3.9132	4.3633	3.7844	3.7746	3.0836
H15	1.1045	2.2191	2.9466	4.3549	2.8660	3.5764	5.0988	1.7849	3.0259	4.1249	2.3320	3.1654	3.9132	4.4769		1.7910	2.5544	3.1184	4.5215	4.8640
H16	1.1045	2.2191	2.9466	4.3549	3.5764	2.8660	5.0988	1.7849	4.1249	3.0259	3.1654	2.3320	4.4769	3.9132	1.7910		3.1184	2.5544	4.8640	4.5215
H17	2.1894	1.1106	2.1857	2.7186	2.8055	3.5264	3.7429	2.5135	2.5588	3.7928	3.2608	3.8991	3.7844	4.3633	2.5544	3.1184		1.7863	2.4924	3.0689
H18	2.1894	1.1106	2.1857	2.7186	3.5264	2.8055	3.7429	2.5135	3.7928	2.5588	3.8991	3.2608	4.3633	3.7844	3.1184	2.5544	1.7863		3.0689	2.4924
H19	4.2587	2.7775	2.2131	1.1072	2.7932	3.5197	1.7944	4.8759	2.6189	3.8385	3.8332	4.3915	3.0836	3.7746	4.5215	4.8640	2.4924	3.0689		1.7949
H20	4.2587	2.7775	2.2131	1.1072	3.5197	2.7932	1.7944	4.8759	3.8385	2.6189	4.3915	3.8332	3.7746	3.0836	4.8640	4.5215	3.0689	2.4924	1.7949

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	116.033	C1	C2	H17	108.785
C1	C2	H18	108.785	C2	C1	H8	110.019
C2	C1	H15	111.453	C2	C1	H16	111.453
C2	C3	C4	107.952	C2	C3	C5	110.802
C2	C3	C6	110.802	C3	C2	H17	107.910
C3	C2	H18	107.910	C3	C4	H7	110.614
C3	C4	H19	110.653	C3	C4	H20	110.653
C3	C5	H9	110.658	C3	C5	H11	111.442
C3	C5	H13	110.172	C3	C6	H10	110.658
C3	C6	H12	111.442	C3	C6	H14	110.172
C4	C3	C5	108.848	C4	C3	C6	108.848
C5	C3	C6	109.532	H7	C4	H19	108.269
H7	C4	H20	108.269	H8	C1	H15	107.709
H8	C1	H16	107.709	H9	C5	H11	108.375
H9	C5	H13	108.213	H10	C6	H12	108.375
H10	C6	H14	108.213	H11	C5	H13	107.873
H12	C6	H14	107.873	H15	C1	H16	108.348
H17	C2	H18	107.068	H19	C4	H20	108.294

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/LANL2DZ

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/LANL2DZ

States and conformations

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