CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-236.276734
Energy at 298.15K	-236.292059
HF Energy	-235.385809
Nuclear repulsion energy	266.951657

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3017	37.00
2	A'	3214	3010	51.20
3	A'	3207	3003	62.34
4	A'	3201	2998	1.21
5	A'	3132	2933	18.61
6	A'	3115	2917	7.48
7	A'	3107	2910	29.82
8	A'	3099	2902	25.52
9	A'	1577	1477	9.86
10	A'	1568	1469	5.32
11	A'	1564	1464	4.06
12	A'	1546	1448	0.12
13	A'	1535	1437	0.04
14	A'	1477	1383	3.26
15	A'	1463	1370	4.20
16	A'	1446	1354	4.76
17	A'	1412	1322	0.09
18	A'	1330	1246	1.97
19	A'	1287	1205	5.37
20	A'	1132	1060	1.25
21	A'	1071	1003	1.56
22	A'	1041	975	2.57
23	A'	975	913	0.79
24	A'	914	856	0.17
25	A'	736	689	0.33
26	A'	494	463	0.32
27	A'	415	389	0.07
28	A'	366	343	0.01
29	A'	290	271	0.05
30	A'	262	245	0.03
31	A"	3232	3027	26.07
32	A"	3212	3008	20.88
33	A"	3205	3001	29.13
34	A"	3201	2998	2.18
35	A"	3152	2952	20.01
36	A"	3110	2913	29.22
37	A"	1572	1472	0.05
38	A"	1561	1462	8.87
39	A"	1543	1445	0.09
40	A"	1539	1441	0.09
41	A"	1446	1355	6.67
42	A"	1378	1291	0.18
43	A"	1295	1213	0.98
44	A"	1137	1065	0.10
45	A"	1031	965	0.25
46	A"	986	923	0.04
47	A"	977	915	0.26
48	A"	804	753	1.91
49	A"	427	400	0.07
50	A"	346	324	0.01
51	A"	303	284	0.00
52	A"	266	249	0.00
53	A"	217	204	0.01
54	A"	77	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42607.2 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 39901.7 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 MP2/6-31G**

A	B	C
0.14444	0.08386	0.08359

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.037	-2.172	0.000
C2	0.826	-0.865	0.000
C3	0.000	0.432	0.000
C4	0.973	1.613	0.000
C5	-0.879	0.516	1.249
C6	-0.879	0.516	-1.249
H7	0.433	2.562	0.000
H8	0.718	-3.022	0.000
H9	-0.276	0.429	2.155
H10	-0.276	0.429	-2.155
H11	-1.632	-0.272	1.266
H12	-1.632	-0.272	-1.266
H13	-1.401	1.473	1.283
H14	-1.401	1.473	-1.283
H15	-0.597	-2.260	0.881
H16	-0.597	-2.260	-0.881
H17	1.483	-0.848	0.875
H18	1.483	-0.848	-0.875
H19	1.614	1.589	0.883
H20	1.614	1.589	-0.883

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		1.5261	2.6041	3.8990	3.1016	3.1016	4.7497	1.0898	3.3916	3.3916	2.8279	2.8279	4.1230	4.1230	1.0890	1.0890	2.1470	2.1470	4.1725	4.1725
C2	1.5261		1.5383	2.4831	2.5247	2.5247	3.4495	2.1597	2.7446	2.7446	2.8279	2.8279	3.4750	3.4750	2.1786	2.1786	1.0946	1.0946	2.7249	2.7249
C3	2.6041	1.5383		1.5302	1.5295	1.5295	2.1729	3.5285	2.1724	2.1724	2.1820	2.1820	2.1663	2.1663	2.8952	2.8952	2.1460	2.1460	2.1730	2.1730
C4	3.8990	2.4831	1.5302		2.4888	2.4888	1.0912	4.6427	2.7579	2.7579	3.4556	3.4556	2.7021	2.7021	4.2713	4.2713	2.6618	2.6618	1.0913	1.0913
C5	3.1016	2.5247	1.5295	2.4888		2.4981	2.7325	4.0777	1.0916	3.4579	1.0898	2.7405	1.0912	2.7571	2.8143	3.5104	2.7531	3.4571	2.7383	3.4512
C6	3.1016	2.5247	1.5295	2.4888	2.4981		2.7325	4.0777	3.4579	1.0916	2.7405	1.0898	2.7571	1.0912	3.5104	2.8143	3.4571	2.7531	3.4512	2.7383
H7	4.7497	3.4495	2.1729	1.0912	2.7325	2.7325		5.5912	3.1136	3.1136	3.7274	3.7274	2.4887	2.4887	5.0086	5.0086	3.6736	3.6736	1.7662	1.7662
H8	1.0898	2.1597	3.5285	4.6427	4.0777	4.0777	5.5912		4.1883	4.1883	3.8328	3.8328	5.1329	5.1329	1.7566	1.7566	2.4656	2.4656	4.7800	4.7800
H9	3.3916	2.7446	2.1724	2.7579	1.0916	3.4579	3.1136	4.1883		4.3097	1.7666	3.7455	1.7654	3.7651	2.9926	4.0683	2.5224	3.7291	2.5561	3.7611
H10	3.3916	2.7446	2.1724	2.7579	3.4579	1.0916	3.1136	4.1883	4.3097		3.7455	1.7666	3.7651	1.7654	4.0683	2.9926	3.7291	2.5224	3.7611	2.5561
H11	2.8279	2.8279	2.1820	3.4556	1.0898	2.7405	3.7274	3.8328	1.7666	3.7455		2.5311	1.7603	3.0974	2.2746	3.1040	3.1923	3.8237	3.7608	4.3144
H12	2.8279	2.8279	2.1820	3.4556	2.7405	1.0898	3.7274	3.8328	3.7455	1.7666	2.5311		3.0974	1.7603	3.1040	2.2746	3.8237	3.1923	4.3144	3.7608
H13	4.1230	3.4750	2.1663	2.7021	1.0912	2.7571	2.4887	5.1329	1.7654	3.7651	1.7603	3.0974		2.5662	3.8402	4.3897	3.7248	4.2855	3.0431	3.7139
H14	4.1230	3.4750	2.1663	2.7021	2.7571	1.0912	2.4887	5.1329	3.7651	1.7654	3.0974	1.7603	2.5662		4.3897	3.8402	4.2855	3.7248	3.7139	3.0431
H15	1.0890	2.1786	2.8952	4.2713	2.8143	3.5104	5.0086	1.7566	2.9926	4.0683	2.2746	3.1040	3.8402	4.3897		1.7625	2.5140	3.0668	4.4388	4.7766
H16	1.0890	2.1786	2.8952	4.2713	3.5104	2.8143	5.0086	1.7566	4.0683	2.9926	3.1040	2.2746	4.3897	3.8402	1.7625		3.0668	2.5140	4.7766	4.4388
H17	2.1470	1.0946	2.1460	2.6618	2.7531	3.4571	3.6736	2.4656	2.5224	3.7291	3.1923	3.8237	3.7248	4.2855	2.5140	3.0668		1.7503	2.4408	3.0082
H18	2.1470	1.0946	2.1460	2.6618	3.4571	2.7531	3.6736	2.4656	3.7291	2.5224	3.8237	3.1923	4.2855	3.7248	3.0668	2.5140	1.7503		3.0082	2.4408
H19	4.1725	2.7249	2.1730	1.0913	2.7383	3.4512	1.7662	4.7800	2.5561	3.7611	3.7608	4.3144	3.0431	3.7139	4.4388	4.7766	2.4408	3.0082		1.7664
H20	4.1725	2.7249	2.1730	1.0913	3.4512	2.7383	1.7662	4.7800	3.7611	2.5561	4.3144	3.7608	3.7139	3.0431	4.7766	4.4388	3.0082	2.4408	1.7664

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	116.379	C1	C2	H17	108.907
C1	C2	H18	108.907	C2	C1	H8	110.182
C2	C1	H15	111.747	C2	C1	H16	111.747
C2	C3	C4	108.041	C2	C3	C5	110.766
C2	C3	C6	110.766	C3	C2	H17	108.004
C3	C2	H18	108.004	C3	C4	H7	110.859
C3	C4	H19	110.864	C3	C4	H20	110.864
C3	C5	H9	110.847	C3	C5	H11	111.727
C3	C5	H13	110.380	C3	C6	H10	110.847
C3	C6	H12	111.727	C3	C6	H14	110.380
C4	C3	C5	108.861	C4	C3	C6	108.861
C5	C3	C6	109.494	H7	C4	H19	108.042
H7	C4	H20	108.042	H8	C1	H15	107.463
H8	C1	H16	107.463	H9	C5	H11	108.165
H9	C5	H13	107.950	H10	C6	H12	108.165
H10	C6	H14	107.950	H11	C5	H13	107.630
H12	C6	H14	107.630	H15	C1	H16	108.045
H17	C2	H18	106.174	H19	C4	H20	108.051

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: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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