CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-235.829830
Energy at 298.15K	-235.844773
HF Energy	-235.288665
Nuclear repulsion energy	261.781931

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3010	64.88
2	A'	3111	3003	90.44
3	A'	3106	2999	78.26
4	A'	3099	2991	3.09
5	A'	3022	2917	26.88
6	A'	3008	2903	11.40
7	A'	3003	2899	62.63
8	A'	2999	2895	28.67
9	A'	1556	1502	15.90
10	A'	1549	1495	13.13
11	A'	1541	1488	7.80
12	A'	1529	1476	1.38
13	A'	1511	1459	0.09
14	A'	1465	1415	4.04
15	A'	1453	1403	15.11
16	A'	1437	1387	10.64
17	A'	1404	1356	0.53
18	A'	1308	1263	4.93
19	A'	1263	1220	7.16
20	A'	1115	1076	3.20
21	A'	1042	1006	3.94
22	A'	1034	998	2.77
23	A'	950	917	0.94
24	A'	882	851	0.30
25	A'	699	675	0.34
26	A'	486	469	0.46
27	A'	410	395	0.02
28	A'	357	345	0.03
29	A'	265	256	0.02
30	A'	237	229	0.02
31	A"	3128	3019	46.63
32	A"	3110	3002	50.97
33	A"	3101	2994	27.56
34	A"	3097	2990	2.03
35	A"	3057	2951	20.56
36	A"	3003	2899	49.70
37	A"	1553	1499	0.12
38	A"	1541	1488	16.88
39	A"	1527	1474	0.38
40	A"	1522	1469	0.07
41	A"	1438	1388	15.35
42	A"	1354	1307	1.65
43	A"	1278	1234	2.91
44	A"	1131	1092	0.49
45	A"	1024	988	1.06
46	A"	982	948	0.01
47	A"	951	918	0.04
48	A"	806	778	3.61
49	A"	420	405	0.01
50	A"	335	323	0.01
51	A"	268	259	0.00
52	A"	232	224	0.00
53	A"	169	163	0.00
54	A"	54	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41519.1 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 40078.4 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 MP2/SDD

A	B	C
0.13861	0.08052	0.08028

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	-2.217	0.000
C2	0.848	-0.882	0.000
C3	0.000	0.441	0.000
C4	0.993	1.650	0.000
C5	-0.898	0.525	1.277
C6	-0.898	0.525	-1.277
H7	0.439	2.608	0.000
H8	0.727	-3.080	0.000
H9	-0.286	0.414	2.193
H10	-0.286	0.414	-2.193
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	-2.300	0.895
H16	-0.605	-2.300	-0.895
H17	1.508	-0.865	0.893
H18	1.508	-0.865	-0.893
H19	1.641	1.623	0.897
H20	1.641	1.623	-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		1.5623	2.6577	3.9832	3.1654	3.1654	4.8420	1.1058	3.4403	3.4403	2.8935	2.8935	4.2056	4.2056	1.1044	1.1044	2.1890	2.1890	4.2572	4.2572
C2	1.5623		1.5712	2.5360	2.5805	2.5805	3.5143	2.2015	2.7885	2.7885	2.8937	2.8937	3.5413	3.5413	2.2186	2.2186	1.1105	1.1105	2.7765	2.7765
C3	2.6577	1.5712		1.5645	1.5637	1.5637	2.2118	3.5952	2.2120	2.2120	2.2204	2.2204	2.2055	2.2055	2.9456	2.9456	2.1851	2.1851	2.2125	2.2125
C4	3.9832	2.5360	1.5645		2.5443	2.5443	1.1069	4.7374	2.8236	2.8236	3.5218	3.5218	2.7457	2.7457	4.3534	4.3534	2.7175	2.7175	1.1071	1.1071
C5	3.1654	2.5805	1.5637	2.5443		2.5545	2.7862	4.1555	1.1074	3.5260	1.1052	2.7848	1.1071	2.8228	2.8649	3.5753	2.8047	3.5255	2.7923	3.5188
C6	3.1654	2.5805	1.5637	2.5443	2.5545		2.7862	4.1555	3.5260	1.1074	2.7848	1.1052	2.8228	1.1071	3.5753	2.8649	3.5255	2.8047	3.5188	2.7923
H7	4.8420	3.5143	2.2118	1.1069	2.7862	2.7862		5.6959	3.1862	3.1862	3.7876	3.7876	2.5262	2.5262	5.0971	5.0971	3.7418	3.7418	1.7943	1.7943
H8	1.1058	2.2015	3.5952	4.7374	4.1555	4.1555	5.6959		4.2481	4.2481	3.9154	3.9154	5.2284	5.2284	1.7848	1.7848	2.5131	2.5131	4.8744	4.8744
H9	3.4403	2.7885	2.2120	2.8236	1.1074	3.5260	3.1862	4.2481		4.3867	1.7944	3.7999	1.7940	3.8467	3.0249	4.1238	2.5578	3.7919	2.6178	3.8374
H10	3.4403	2.7885	2.2120	2.8236	3.5260	1.1074	3.1862	4.2481	4.3867		3.7999	1.7944	3.8467	1.7940	4.1238	3.0249	3.7919	2.5578	3.8374	2.6178
H11	2.8935	2.8937	2.2204	3.5218	1.1052	2.7848	3.7876	3.9154	1.7944	3.7999		2.5575	1.7884	3.1542	2.3310	3.1645	3.2601	3.8983	3.8322	4.3904
H12	2.8935	2.8937	2.2204	3.5218	2.7848	1.1052	3.7876	3.9154	3.7999	1.7944	2.5575		3.1542	1.7884	3.1645	2.3310	3.8983	3.2601	4.3904	3.8322
H13	4.2056	3.5413	2.2055	2.7457	1.1071	2.8228	2.5262	5.2284	1.7940	3.8467	1.7884	3.1542		2.6395	3.9121	4.4757	3.7834	4.3622	3.0826	3.7736
H14	4.2056	3.5413	2.2055	2.7457	2.8228	1.1071	2.5262	5.2284	3.8467	1.7940	3.1542	1.7884	2.6395		4.4757	3.9121	4.3622	3.7834	3.7736	3.0826
H15	1.1044	2.2186	2.9456	4.3534	2.8649	3.5753	5.0971	1.7848	3.0249	4.1238	2.3310	3.1645	3.9121	4.4757		1.7909	2.5539	3.1179	4.5198	4.8624
H16	1.1044	2.2186	2.9456	4.3534	3.5753	2.8649	5.0971	1.7848	4.1238	3.0249	3.1645	2.3310	4.4757	3.9121	1.7909		3.1179	2.5539	4.8624	4.5198
H17	2.1890	1.1105	2.1851	2.7175	2.8047	3.5255	3.7418	2.5131	2.5578	3.7919	3.2601	3.8983	3.7834	4.3622	2.5539	3.1179		1.7863	2.4912	3.0679
H18	2.1890	1.1105	2.1851	2.7175	3.5255	2.8047	3.7418	2.5131	3.7919	2.5578	3.8983	3.2601	4.3622	3.7834	3.1179	2.5539	1.7863		3.0679	2.4912
H19	4.2572	2.7765	2.2125	1.1071	2.7923	3.5188	1.7943	4.8744	2.6178	3.8374	3.8322	4.3904	3.0826	3.7736	4.5198	4.8624	2.4912	3.0679		1.7948
H20	4.2572	2.7765	2.2125	1.1071	3.5188	2.7923	1.7943	4.8744	3.8374	2.6178	4.3904	3.8322	3.7736	3.0826	4.8624	4.5198	3.0679	2.4912	1.7948

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	116.029	C1	C2	H17	108.790
C1	C2	H18	108.790	C2	C1	H8	110.021
C2	C1	H15	111.447	C2	C1	H16	111.447
C2	C3	C4	107.945	C2	C3	C5	110.806
C2	C3	C6	110.806	C3	C2	H17	107.906
C3	C2	H18	107.906	C3	C4	H7	110.609
C3	C4	H19	110.649	C3	C4	H20	110.649
C3	C5	H9	110.652	C3	C5	H11	111.441
C3	C5	H13	110.165	C3	C6	H10	110.652
C3	C6	H12	111.441	C3	C6	H14	110.165
C4	C3	C5	108.846	C4	C3	C6	108.846
C5	C3	C6	109.534	H7	C4	H19	108.273
H7	C4	H20	108.273	H8	C1	H15	107.711
H8	C1	H16	107.711	H9	C5	H11	108.382
H9	C5	H13	108.217	H10	C6	H12	108.382
H10	C6	H14	108.217	H11	C5	H13	107.878
H12	C6	H14	107.878	H15	C1	H16	108.355
H17	C2	H18	107.072	H19	C4	H20	108.300

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/SDD

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/SDD

States and conformations

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