CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-236.191588
Energy at 298.15K	-236.206945
HF Energy	-235.363581
Nuclear repulsion energy	266.758984

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3010	37.59
2	A'	3188	3003	46.28
3	A'	3180	2996	58.76
4	A'	3174	2991	1.34
5	A'	3111	2931	16.96
6	A'	3094	2915	7.30
7	A'	3086	2908	26.56
8	A'	3076	2898	24.51
9	A'	1582	1491	13.29
10	A'	1574	1483	7.63
11	A'	1570	1479	5.23
12	A'	1553	1463	0.10
13	A'	1543	1454	0.07
14	A'	1485	1399	4.15
15	A'	1471	1386	7.07
16	A'	1454	1370	7.64
17	A'	1418	1336	0.11
18	A'	1335	1258	2.19
19	A'	1291	1216	5.45
20	A'	1135	1069	1.77
21	A'	1075	1013	2.11
22	A'	1046	986	3.44
23	A'	978	921	1.19
24	A'	916	863	0.25
25	A'	737	694	0.39
26	A'	498	469	0.50
27	A'	421	396	0.02
28	A'	370	349	0.02
29	A'	293	276	0.05
30	A'	266	251	0.04
31	A"	3207	3021	24.08
32	A"	3186	3002	18.53
33	A"	3178	2994	29.24
34	A"	3174	2991	2.15
35	A"	3125	2944	19.33
36	A"	3090	2911	27.04
37	A"	1578	1487	0.13
38	A"	1566	1476	11.78
39	A"	1549	1459	0.18
40	A"	1544	1455	0.09
41	A"	1455	1371	10.49
42	A"	1383	1304	0.23
43	A"	1299	1224	0.94
44	A"	1141	1075	0.20
45	A"	1036	976	0.34
46	A"	990	933	0.04
47	A"	980	923	0.45
48	A"	810	763	2.66
49	A"	432	407	0.02
50	A"	350	329	0.01
51	A"	307	289	0.00
52	A"	270	255	0.00
53	A"	222	209	0.01
54	A"	80	75	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42531.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 40073.2 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=FULL/6-31G*

A	B	C
0.14439	0.08381	0.08354

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.035	-2.173	0.000
C2	0.824	-0.866	0.000
C3	0.000	0.432	0.000
C4	0.975	1.611	0.000
C5	-0.878	0.518	1.248
C6	-0.878	0.518	-1.248
H7	0.435	2.564	0.000
H8	0.720	-3.026	0.000
H9	-0.274	0.431	2.158
H10	-0.274	0.431	-2.158
H11	-1.635	-0.271	1.267
H12	-1.635	-0.271	-1.267
H13	-1.402	1.479	1.282
H14	-1.402	1.479	-1.282
H15	-0.600	-2.264	0.884
H16	-0.600	-2.264	-0.884
H17	1.484	-0.849	0.878
H18	1.484	-0.849	-0.878
H19	1.618	1.586	0.886
H20	1.618	1.586	-0.886

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		1.5263	2.6049	3.8983	3.1032	3.1032	4.7534	1.0939	3.3960	3.3960	2.8300	2.8300	4.1283	4.1283	1.0927	1.0927	2.1497	2.1497	4.1738	4.1738
C2	1.5263		1.5373	2.4813	2.5237	2.5237	3.4518	2.1624	2.7466	2.7466	2.8293	2.8293	3.4777	3.4777	2.1826	2.1826	1.0983	1.0983	2.7257	2.7257
C3	2.6049	1.5373		1.5295	1.5287	1.5287	2.1758	3.5320	2.1752	2.1752	2.1848	2.1848	2.1689	2.1689	2.8997	2.8997	2.1479	2.1479	2.1761	2.1761
C4	3.8983	2.4813	1.5295		2.4871	2.4871	1.0952	4.6436	2.7578	2.7578	3.4581	3.4581	2.7031	2.7031	4.2747	4.2747	2.6609	2.6609	1.0953	1.0953
C5	3.1032	2.5237	1.5287	2.4871		2.4967	2.7331	4.0826	1.0956	3.4606	1.0936	2.7426	1.0952	2.7571	2.8186	3.5157	2.7540	3.4593	2.7393	3.4537
C6	3.1032	2.5237	1.5287	2.4871	2.4967		2.7331	4.0826	3.4606	1.0956	2.7426	1.0936	2.7571	1.0952	3.5157	2.8186	3.4593	2.7540	3.4537	2.7393
H7	4.7534	3.4518	2.1758	1.0952	2.7331	2.7331		5.5970	3.1156	3.1156	3.7323	3.7323	2.4887	2.4887	5.0158	5.0158	3.6768	3.6768	1.7720	1.7720
H8	1.0939	2.1624	3.5320	4.6436	4.0826	4.0826	5.5970		4.1947	4.1947	3.8389	3.8389	5.1417	5.1417	1.7623	1.7623	2.4683	2.4683	4.7817	4.7817
H9	3.3960	2.7466	2.1752	2.7578	1.0956	3.4606	3.1156	4.1947		4.3159	1.7725	3.7520	1.7712	3.7688	2.9986	4.0773	2.5234	3.7340	2.5553	3.7654
H10	3.3960	2.7466	2.1752	2.7578	3.4606	1.0956	3.1156	4.1947	4.3159		3.7520	1.7725	3.7688	1.7712	4.0773	2.9986	3.7340	2.5234	3.7654	2.5553
H11	2.8300	2.8293	2.1848	3.4581	1.0936	2.7426	3.7323	3.8389	1.7725	3.7520		2.5338	1.7661	3.1010	2.2771	3.1091	3.1959	3.8290	3.7654	4.3208
H12	2.8300	2.8293	2.1848	3.4581	2.7426	1.0936	3.7323	3.8389	3.7520	1.7725	2.5338		3.1010	1.7661	3.1091	2.2771	3.8290	3.1959	4.3208	3.7654
H13	4.1283	3.4777	2.1689	2.7031	1.0952	2.7571	2.4887	5.1417	1.7712	3.7688	1.7661	3.1010		2.5642	3.8480	4.3979	3.7295	4.2907	3.0471	3.7188
H14	4.1283	3.4777	2.1689	2.7031	2.7571	1.0952	2.4887	5.1417	3.7688	1.7712	3.1010	1.7661	2.5642		4.3979	3.8480	4.2907	3.7295	3.7188	3.0471
H15	1.0927	2.1826	2.8997	4.2747	2.8186	3.5157	5.0158	1.7623	2.9986	4.0773	2.2771	3.1091	3.8480	4.3979		1.7686	2.5190	3.0740	4.4433	4.7830
H16	1.0927	2.1826	2.8997	4.2747	3.5157	2.8186	5.0158	1.7623	4.0773	2.9986	3.1091	2.2771	4.3979	3.8480	1.7686		3.0740	2.5190	4.7830	4.4433
H17	2.1497	1.0983	2.1479	2.6609	2.7540	3.4593	3.6768	2.4683	2.5234	3.7340	3.1959	3.8290	3.7295	4.2907	2.5190	3.0740		1.7552	2.4391	3.0100
H18	2.1497	1.0983	2.1479	2.6609	3.4593	2.7540	3.6768	2.4683	3.7340	2.5234	3.8290	3.1959	4.2907	3.7295	3.0740	2.5190	1.7552		3.0100	2.4391
H19	4.1738	2.7257	2.1761	1.0953	2.7393	3.4537	1.7720	4.7817	2.5553	3.7654	3.7654	4.3208	3.0471	3.7188	4.4433	4.7830	2.4391	3.0100		1.7722
H20	4.1738	2.7257	2.1761	1.0953	3.4537	2.7393	1.7720	4.7817	3.7654	2.5553	4.3208	3.7654	3.7188	3.0471	4.7830	4.4433	3.0100	2.4391	1.7722

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	116.482	C1	C2	H17	108.887
C1	C2	H18	108.887	C2	C1	H8	110.142
C2	C1	H15	111.821	C2	C1	H16	111.821
C2	C3	C4	108.015	C2	C3	C5	110.800
C2	C3	C6	110.800	C3	C2	H17	108.007
C3	C2	H18	108.007	C3	C4	H7	110.905
C3	C4	H19	110.920	C3	C4	H20	110.920
C3	C5	H9	110.893	C3	C5	H11	111.783
C3	C5	H13	110.417	C3	C6	H10	110.893
C3	C6	H12	111.783	C3	C6	H14	110.417
C4	C3	C5	108.837	C4	C3	C6	108.837
C5	C3	C6	109.497	H7	C4	H19	107.984
H7	C4	H20	107.984	H8	C1	H15	107.404
H8	C1	H16	107.404	H9	C5	H11	108.124
H9	C5	H13	107.893	H10	C6	H12	108.124
H10	C6	H14	107.893	H11	C5	H13	107.582
H12	C6	H14	107.582	H15	C1	H16	108.045
H17	C2	H18	106.085	H19	C4	H20	108.001

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=FULL/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=FULL/6-31G*

States and conformations

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