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	-236.159103
Energy at 298.15K	-236.174356
HF Energy	-235.365446
Nuclear repulsion energy	253.994750

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	3196	3014	32.09
2	A	3190	3008	26.67
3	A	3189	3007	46.27
4	A	3184	3003	31.98
5	A	3180	2999	51.42
6	A	3176	2995	3.86
7	A	3151	2972	24.58
8	A	3115	2938	16.94
9	A	3100	2923	30.06
10	A	3096	2919	24.44
11	A	3094	2918	22.05
12	A	3091	2915	21.38
13	A	3075	2899	17.89
14	A	3065	2891	11.70
15	A	1576	1486	14.00
16	A	1572	1482	1.98
17	A	1568	1478	2.45
18	A	1565	1475	9.31
19	A	1559	1470	2.19
20	A	1558	1469	1.05
21	A	1553	1465	0.67
22	A	1543	1455	0.14
23	A	1476	1392	5.74
24	A	1471	1387	3.30
25	A	1458	1375	7.25
26	A	1449	1366	1.67
27	A	1419	1338	1.75
28	A	1402	1322	0.43
29	A	1370	1291	0.41
30	A	1337	1261	0.52
31	A	1314	1240	1.71
32	A	1250	1179	0.23
33	A	1238	1167	2.24
34	A	1211	1142	1.63
35	A	1129	1064	0.57
36	A	1095	1033	0.63
37	A	1060	1000	0.15
38	A	1009	951	2.94
39	A	1002	945	1.00
40	A	958	903	1.81
41	A	937	884	0.75
42	A	893	842	1.11
43	A	848	800	0.63
44	A	765	721	2.75
45	A	463	437	0.04
46	A	454	428	0.20
47	A	389	367	0.12
48	A	333	314	0.01
49	A	271	255	0.00
50	A	260	245	0.00
51	A	241	227	0.01
52	A	186	176	0.02
53	A	115	108	0.01
54	A	77	73	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42635.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 40205.3 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
0.22201	0.05736	0.04926

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.818	-0.219	0.149
H2	3.653	0.408	-0.178
H3	2.866	-0.302	1.239
H4	2.964	-1.220	-0.268
C5	-1.417	1.371	0.196
H6	-0.698	2.129	-0.126
H7	-2.407	1.682	-0.152
H8	-1.433	1.361	1.291
C9	1.480	0.365	-0.293
H10	1.379	1.380	0.109
H11	1.463	0.460	-1.386
C12	0.299	-0.493	0.153
H13	0.281	-0.545	1.251
C14	-1.067	-0.014	-0.342
H15	-1.026	0.044	-1.439
C16	-2.150	-1.019	0.041
H17	-1.931	-2.011	-0.367
H18	-2.219	-1.110	1.131
H19	-3.129	-0.705	-0.333
H20	0.459	-1.521	-0.201

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		1.0940	1.0945	1.0945	4.5233	4.2360	5.5680	4.6765	1.5253	2.1509	2.1568	2.5331	2.7848	3.9205	4.1671	5.0326	5.1016	5.2088	5.9864	2.7170
H2	1.0940		1.7695	1.7699	5.1736	4.6785	6.1924	5.3787	2.1764	2.4891	2.5013	3.4878	3.7838	4.7409	4.8592	5.9793	6.0879	6.2048	6.8745	3.7310
H3	1.0945	1.7695		1.7681	4.7147	4.5243	5.8030	4.6095	2.1710	2.5130	3.0724	2.7934	2.5961	4.2480	4.7370	5.2062	5.3394	5.1501	6.2110	3.0586
H4	1.0945	1.7699	1.7681		5.1106	4.9639	6.1058	5.3318	2.1717	3.0679	2.5144	2.7935	3.1563	4.2076	4.3458	5.1269	4.9592	5.3700	6.1153	2.5236
C5	4.5233	5.1736	4.7147	5.1106		1.0933	1.0947	1.0961	3.1047	2.7972	3.4097	2.5346	2.7692	1.5263	2.1415	2.5050	3.4669	2.7709	2.7430	3.4705
H6	4.2360	4.6785	4.5243	4.9639	1.0933		1.7676	1.7719	2.8068	2.2201	3.0070	2.8195	3.1629	2.1852	2.4858	3.4711	4.3266	3.7935	3.7404	3.8301
H7	5.5680	6.1924	5.8030	6.1058	1.0947	1.7676		1.7710	4.1062	3.8074	4.2420	3.4858	3.7622	2.1698	2.4991	2.7199	3.7293	3.0785	2.5002	4.2986
H8	4.6765	5.3787	4.6095	5.3318	1.0961	1.7719	1.7710		3.4619	3.0506	4.0458	2.7819	2.5638	2.1663	3.0590	2.7828	3.7909	2.5988	3.1287	3.7577
C9	1.5253	2.1764	2.1710	2.1717	3.1047	2.8068	4.1062	3.4619		1.0956	1.0976	1.5260	2.1560	2.5748	2.7741	3.8989	4.1574	4.2294	4.7320	2.1470
H10	2.1509	2.4891	2.5130	3.0679	2.7972	2.2201	3.8074	3.0506	1.0956		1.7574	2.1625	2.4928	2.8507	3.1566	4.2675	4.7622	4.4938	4.9869	3.0592
H11	2.1568	2.5013	3.0724	2.5144	3.4097	3.0070	4.2420	4.0458	1.0976	1.7574		2.1518	3.0596	2.7775	2.5240	4.1566	4.3199	4.7289	4.8535	2.5171
C12	2.5331	3.4878	2.7934	2.7935	2.5346	2.8195	3.4858	2.7819	1.5260	2.1625	2.1518		1.0999	1.5299	2.1400	2.5075	2.7473	2.7718	3.4696	1.0989
H13	2.7848	3.7838	2.5961	3.1563	2.7692	3.1629	3.7622	2.5638	2.1560	2.4928	3.0596	1.0999		2.1530	3.0485	2.7564	3.1082	2.5664	3.7639	1.7595
C14	3.9205	4.7409	4.2480	4.2076	1.5263	2.1852	2.1698	2.1663	2.5748	2.8507	2.7775	1.5299	2.1530		1.0998	1.5266	2.1762	2.1681	2.1756	2.1495
H15	4.1671	4.8592	4.7370	4.3458	2.1415	2.4858	2.4991	3.0590	2.7741	3.1566	2.5240	2.1400	3.0485	1.0998		2.1415	2.4884	3.0601	2.4919	2.4876
C16	5.0326	5.9793	5.2062	5.1269	2.5050	3.4711	2.7199	2.7828	3.8989	4.2675	4.1566	2.5075	2.7564	1.5266	2.1415		1.0947	1.0958	1.0948	2.6680
H17	5.1016	6.0879	5.3394	4.9592	3.4669	4.3266	3.7293	3.7909	4.1574	4.7622	4.3199	2.7473	3.1082	2.1762	2.4884	1.0947		1.7716	1.7727	2.4453
H18	5.2088	6.2048	5.1501	5.3700	2.7709	3.7935	3.0785	2.5988	4.2294	4.4938	4.7289	2.7718	2.5664	2.1681	3.0601	1.0958	1.7716		1.7710	3.0200
H19	5.9864	6.8745	6.2110	6.1153	2.7430	3.7404	2.5002	3.1287	4.7320	4.9869	4.8535	3.4696	3.7639	2.1756	2.4919	1.0948	1.7727	1.7710		3.6826
H20	2.7170	3.7310	3.0586	2.5236	3.4705	3.8301	4.2986	3.7577	2.1470	3.0592	2.5171	1.0989	1.7595	2.1495	2.4876	2.6680	2.4453	3.0200	3.6826

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	109.207	C1	C9	H11	109.553
C1	C9	C12	112.231	H2	C1	H3	107.913
H2	C1	H4	107.942	H2	C1	C9	111.318
H3	C1	H4	107.750	H3	C1	C9	110.857
H4	C1	C9	110.915	C5	C14	C12	112.059
C5	C14	H15	108.172	C5	C14	C16	110.269
H6	C5	H7	107.777	H6	C5	H8	108.058
H6	C5	C14	111.997	H7	C5	H8	107.873
H7	C5	C14	110.671	H8	C5	C14	110.319
C9	C12	H13	109.311	C9	C12	C14	114.825
C9	C12	H20	108.662	H10	C9	H11	106.509
H10	C9	C12	110.066	H11	C9	C12	109.110
C12	C14	H15	107.815	C12	C14	C16	110.244
H13	C12	C14	108.809	H13	C12	H20	106.303
C14	C12	H20	108.592	C14	C16	H17	111.168
C14	C16	H18	110.456	C14	C16	H19	111.113
H15	C14	C16	108.148	H17	C16	H18	107.958
H17	C16	H19	108.124	H18	C16	H19	107.893

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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 (Pentane, 2-methyl-)

using model chemistry: MP2/6-31G*

States and conformations

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