CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-41.539239
Energy at 298.15K	-41.554166
HF Energy	-40.989289
Nuclear repulsion energy	144.340757

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	2993	64.24
2	A	3063	2989	53.10
3	A	3062	2988	114.43
4	A	3057	2983	73.35
5	A	3054	2980	65.26
6	A	3046	2973	4.78
7	A	3028	2955	24.58
8	A	2995	2923	17.66
9	A	2963	2892	30.89
10	A	2956	2885	70.71
11	A	2952	2881	17.62
12	A	2951	2880	28.95
13	A	2947	2876	48.64
14	A	2934	2864	24.39
15	A	1537	1501	14.70
16	A	1535	1498	3.01
17	A	1529	1493	3.29
18	A	1526	1489	9.33
19	A	1520	1484	1.17
20	A	1518	1481	2.73
21	A	1516	1479	0.70
22	A	1504	1467	0.14
23	A	1450	1415	7.45
24	A	1445	1410	2.51
25	A	1432	1398	7.74
26	A	1406	1372	2.61
27	A	1373	1340	4.11
28	A	1370	1337	2.01
29	A	1324	1292	1.16
30	A	1312	1281	0.99
31	A	1284	1253	0.96
32	A	1233	1204	0.08
33	A	1203	1174	2.95
34	A	1175	1147	1.80
35	A	1091	1065	0.51
36	A	1053	1028	0.28
37	A	1023	998	0.14
38	A	978	954	0.62
39	A	968	945	1.83
40	A	926	904	0.97
41	A	897	876	1.06
42	A	865	844	0.62
43	A	805	786	0.39
44	A	733	715	1.61
45	A	442	431	0.01
46	A	427	417	0.08
47	A	368	359	0.11
48	A	313	306	0.00
49	A	231	226	0.00
50	A	227	222	0.00
51	A	200	195	0.01
52	A	171	167	0.01
53	A	97	95	0.02
54	A	67	65	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41073.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 40087.4 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/CEP-121G

A	B	C
0.21383	0.05503	0.04716

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.889	-0.235	0.119
H2	3.725	0.427	-0.165
H3	2.948	-0.417	1.207
H4	3.025	-1.202	-0.399
C5	-1.452	1.404	0.181
H6	-0.760	2.172	-0.204
H7	-2.475	1.687	-0.126
H8	-1.407	1.418	1.286
C9	1.510	0.398	-0.257
H10	1.421	1.385	0.232
H11	1.464	0.564	-1.351
C12	0.304	-0.507	0.161
H13	0.268	-0.579	1.269
C14	-1.093	-0.021	-0.355
H15	-1.038	0.028	-1.463
C16	-2.207	-1.048	0.034
H17	-1.969	-2.054	-0.355
H18	-2.298	-1.115	1.135
H19	-3.187	-0.742	-0.374
H20	0.484	-1.530	-0.228

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.1038	1.1048	1.1047	4.6409	4.3835	5.7034	4.7483	1.5633	2.1899	2.1977	2.5991	2.8823	4.0158	4.2418	5.1606	5.2083	5.3575	6.1165	2.7530
H2	1.1038		1.7884	1.7886	5.2797	4.8124	6.3267	5.4236	2.2170	2.5266	2.5566	3.5607	3.8748	4.8425	4.9529	6.1154	6.2135	6.3509	7.0128	3.7864
H3	1.1048	1.7884		1.7888	4.8713	4.7374	5.9675	4.7256	2.2077	2.5557	3.1157	2.8440	2.6848	4.3503	4.8181	5.3236	5.4119	5.2918	6.3431	3.0604
H4	1.1047	1.7886	1.7888		5.2128	5.0742	6.2188	5.4166	2.2080	3.1090	2.5422	2.8632	3.2813	4.2842	4.3765	5.2518	5.0659	5.5395	6.2287	2.5676
C5	4.6409	5.2797	4.8713	5.2128		1.1032	1.1046	1.1067	3.1588	2.8736	3.3996	2.5960	2.8424	1.5646	2.1836	2.5699	3.5374	2.8233	2.8148	3.5393
H6	4.3835	4.8124	4.7374	5.0742	1.1032		1.7839	1.7913	2.8814	2.3590	2.9744	2.9060	3.2860	2.2235	2.5020	3.5383	4.3981	3.8680	3.7962	3.9057
H7	5.7034	6.3267	5.9675	6.2188	1.1046	1.7839		1.7911	4.1904	3.9238	4.2756	3.5530	3.8222	2.2095	2.5707	2.7534	3.7826	3.0780	2.5439	4.3726
H8	4.7483	5.4236	4.7256	5.4166	1.1067	1.7913	1.7911		3.4533	3.0176	3.9906	2.8104	2.6065	2.2054	3.1029	2.8791	3.8814	2.6893	3.2544	3.8154
C9	1.5633	2.2170	2.2077	2.2080	3.1588	2.8814	4.1904	3.4533		1.1055	1.1080	1.5642	2.1962	2.6383	2.8434	3.9985	4.2568	4.3266	4.8344	2.1840
H10	2.1899	2.5266	2.5557	3.1090	2.8736	2.3590	3.9238	3.0176	1.1055		1.7838	2.1985	2.5027	2.9400	3.2807	4.3727	4.8645	4.5709	5.1111	3.0967
H11	2.1977	2.5566	3.1157	2.5422	3.3996	2.9744	4.2756	3.9906	1.1080	1.7838		2.1865	3.0987	2.8062	2.5617	4.2421	4.4308	4.8114	4.9289	2.5708
C12	2.5991	3.5607	2.8440	2.8632	2.5960	2.9060	3.5530	2.8104	1.5642	2.1985	2.1865		1.1106	1.5671	2.1742	2.5718	2.7975	2.8437	3.5396	1.1091
H13	2.8823	3.8748	2.6848	3.2813	2.8424	3.2860	3.8222	2.6065	2.1962	2.5027	3.0987	1.1106		2.1916	3.0887	2.8054	3.1332	2.6246	3.8292	1.7863
C14	4.0158	4.8425	4.3503	4.2842	1.5646	2.2235	2.2095	2.2054	2.6383	2.9400	2.8062	1.5671	2.1916		1.1104	1.5641	2.2134	2.2061	2.2144	2.1865
H15	4.2418	4.9529	4.8181	4.3765	2.1836	2.5020	2.5707	3.1029	2.8434	3.2807	2.5617	2.1742	3.0887	1.1104		2.1830	2.5352	3.1050	2.5291	2.5041
C16	5.1606	6.1154	5.3236	5.2518	2.5699	3.5383	2.7534	2.8791	3.9985	4.3727	4.2421	2.5718	2.8054	1.5641	2.1830		1.1047	1.1062	1.1047	2.7462
H17	5.2083	6.2135	5.4119	5.0659	3.5374	4.3981	3.7826	3.8814	4.2568	4.8645	4.4308	2.7975	3.1332	2.2134	2.5352	1.1047		1.7916	1.7903	2.5112
H18	5.3575	6.3509	5.2918	5.5395	2.8233	3.8680	3.0780	2.6893	4.3266	4.5709	4.8114	2.8437	2.6246	2.2061	3.1050	1.1062	1.7916		1.7902	3.1250
H19	6.1165	7.0128	6.3431	6.2287	2.8148	3.7962	2.5439	3.2544	4.8344	5.1111	4.9289	3.5396	3.8292	2.2144	2.5291	1.1047	1.7903	1.7902		3.7573
H20	2.7530	3.7864	3.0604	2.5676	3.5393	3.9057	4.3726	3.8154	2.1840	3.0967	2.5708	1.1091	1.7863	2.1865	2.5041	2.7462	2.5112	3.1250	3.7573

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.079	C1	C9	H11	109.538
C1	C9	C12	112.411	H2	C1	H3	108.142
H2	C1	H4	108.163	H2	C1	C9	111.291
H3	C1	H4	108.117	H3	C1	C9	110.496
H4	C1	C9	110.525	C5	C14	C12	111.981
C5	C14	H15	108.237	C5	C14	C16	110.452
H6	C5	H7	107.807	H6	C5	H8	108.304
H6	C5	C14	111.750	H7	C5	H8	108.189
H7	C5	C14	110.561	H8	C5	C14	110.117
C9	C12	H13	109.205	C9	C12	C14	114.818
C9	C12	H20	108.361	H10	C9	H11	107.392
H10	C9	C12	109.681	H11	C9	C12	108.612
C12	C14	H15	107.361	C12	C14	C16	110.438
H13	C12	C14	108.664	H13	C12	H20	107.174
C14	C12	H20	108.354	C14	C16	H17	110.888
C14	C16	H18	110.234	C14	C16	H19	110.968
H15	C14	C16	108.224	H17	C16	H18	108.264
H17	C16	H19	108.251	H18	C16	H19	108.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: MP2/CEP-121G

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 (Pentane, 2-methyl-)

using model chemistry: MP2/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)