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	-235.826617
Energy at 298.15K	-235.841821
Nuclear repulsion energy	251.188786

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	3144	3009	43.01
2	A	3138	3002	36.11
3	A	3136	3001	71.45
4	A	3133	2997	43.35
5	A	3129	2994	61.23
6	A	3123	2988	3.60
7	A	3096	2963	30.46
8	A	3060	2928	18.11
9	A	3052	2920	28.19
10	A	3047	2915	25.49
11	A	3044	2913	45.06
12	A	3043	2912	19.67
13	A	3019	2889	29.05
14	A	3013	2883	8.76
15	A	1583	1515	11.25
16	A	1580	1512	3.62
17	A	1576	1508	3.23
18	A	1573	1505	8.26
19	A	1568	1501	0.52
20	A	1568	1500	2.62
21	A	1565	1497	0.88
22	A	1554	1487	0.18
23	A	1488	1424	5.34
24	A	1483	1419	2.13
25	A	1469	1405	5.61
26	A	1438	1376	1.96
27	A	1420	1359	3.80
28	A	1412	1351	1.35
29	A	1373	1313	0.45
30	A	1358	1300	0.66
31	A	1327	1269	1.10
32	A	1267	1212	0.20
33	A	1239	1186	3.32
34	A	1207	1155	1.96
35	A	1119	1070	1.20
36	A	1080	1033	0.37
37	A	1065	1019	0.67
38	A	1006	963	0.39
39	A	994	951	2.11
40	A	968	926	1.88
41	A	926	886	0.89
42	A	900	862	0.83
43	A	830	794	0.47
44	A	768	735	2.58
45	A	459	440	0.04
46	A	454	434	0.18
47	A	387	370	0.11
48	A	329	315	0.01
49	A	257	246	0.00
50	A	247	236	0.00
51	A	229	219	0.01
52	A	185	177	0.03
53	A	110	105	0.01
54	A	73	70	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42305.9 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 40478.3 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
0.21713	0.05584	0.04799

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	2.864	-0.221	0.145
H2	3.700	0.408	-0.192
H3	2.918	-0.301	1.240
H4	3.004	-1.228	-0.276
C5	-1.450	1.392	0.194
H6	-0.733	2.154	-0.136
H7	-2.448	1.689	-0.161
H8	-1.467	1.388	1.296
C9	1.504	0.371	-0.294
H10	1.407	1.391	0.108
H11	1.478	0.460	-1.393
C12	0.306	-0.492	0.167
H13	0.286	-0.532	1.272
C14	-1.082	-0.015	-0.339
H15	-1.031	0.041	-1.442
C16	-2.178	-1.042	0.036
H17	-1.943	-2.035	-0.373
H18	-2.260	-1.131	1.131
H19	-3.159	-0.732	-0.355
H20	0.466	-1.528	-0.181

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		1.0992	1.1000	1.0999	4.6064	4.3197	5.6537	4.7614	1.5464	2.1736	2.1794	2.5730	2.8306	3.9810	4.2137	5.1103	5.1641	5.2969	6.0651	2.7506
H2	1.0992		1.7798	1.7800	5.2581	4.7650	6.2807	5.4656	2.1986	2.5133	2.5266	3.5304	3.8316	4.8033	4.9071	6.0594	6.1522	6.2964	6.9550	3.7696
H3	1.1000	1.7798		1.7790	4.7999	4.6098	5.8920	4.6987	2.1913	2.5355	3.0963	2.8303	2.6414	4.3095	4.7853	5.2885	5.4068	5.2447	6.2969	3.0881
H4	1.0999	1.7800	1.7790		5.1886	5.0418	6.1844	5.4126	2.1918	3.0914	2.5347	2.8315	3.2038	4.2625	4.3868	5.1950	5.0131	5.4492	6.1828	2.5572
C5	4.6064	5.2581	4.7999	5.1886		1.0983	1.1000	1.1016	3.1641	2.8588	3.4589	2.5755	2.8064	1.5484	2.1630	2.5449	3.5083	2.8102	2.7801	3.5127
H6	4.3197	4.7650	4.6098	5.0418	1.0983		1.7775	1.7826	2.8654	2.2848	3.0558	2.8592	3.1994	2.2063	2.5023	3.5123	4.3674	3.8385	3.7767	3.8730
H7	5.6537	6.2807	5.8920	6.1844	1.1000	1.7775		1.7819	4.1689	3.8760	4.2949	3.5285	3.8029	2.1914	2.5239	2.7516	3.7649	3.1081	2.5309	4.3412
H8	4.7614	5.4656	4.6987	5.4126	1.1016	1.7826	1.7819		3.5197	3.1096	4.0942	2.8195	2.5996	2.1877	3.0822	2.8277	3.8378	2.6462	3.1751	3.7974
C9	1.5464	2.1986	2.1913	2.1918	3.1641	2.8654	4.1689	3.5197		1.1010	1.1033	1.5474	2.1792	2.6154	2.8025	3.9584	4.2048	4.2960	4.7921	2.1673
H10	2.1736	2.5133	2.5355	3.0914	2.8588	2.2848	3.8760	3.1096	1.1010		1.7679	2.1827	2.5116	2.8934	3.1889	4.3338	4.8162	4.5668	5.0565	3.0810
H11	2.1794	2.5266	3.0963	2.5347	3.4589	3.0558	4.2949	4.0942	1.1033	1.7679		2.1717	3.0832	2.8092	2.5441	4.2036	4.3557	4.7828	4.8987	2.5389
C12	2.5730	3.5304	2.8303	2.8315	2.5755	2.8592	3.5285	2.8195	1.5474	2.1827	2.1717		1.1056	1.5521	2.1583	2.5476	2.7800	2.8140	3.5116	1.1047
H13	2.8306	3.8316	2.6414	3.2038	2.8064	3.1994	3.8029	2.5996	2.1792	2.5116	3.0832	1.1056		2.1756	3.0702	2.8041	3.1521	2.6197	3.8152	1.7712
C14	3.9810	4.8033	4.3095	4.2625	1.5484	2.2063	2.1914	2.1877	2.6154	2.8934	2.8092	1.5521	2.1756		1.1058	1.5485	2.1967	2.1893	2.1971	2.1706
H15	4.2137	4.9071	4.7853	4.3868	2.1630	2.5023	2.5239	3.0822	2.8025	3.1889	2.5441	2.1583	3.0702	1.1058		2.1618	2.5068	3.0826	2.5110	2.5079
C16	5.1103	6.0594	5.2885	5.1950	2.5449	3.5123	2.7516	2.8277	3.9584	4.3338	4.2036	2.5476	2.8041	1.5485	2.1618		1.0999	1.1012	1.1000	2.6977
H17	5.1641	6.1522	5.4068	5.0131	3.5083	4.3674	3.7649	3.8378	4.2048	4.8162	4.3557	2.7800	3.1521	2.1967	2.5068	1.0999		1.7827	1.7825	2.4692
H18	5.2969	6.2964	5.2447	5.4492	2.8102	3.8385	3.1081	2.6462	4.2960	4.5668	4.7828	2.8140	2.6197	2.1893	3.0826	1.1012	1.7827		1.7820	3.0511
H19	6.0651	6.9550	6.2969	6.1828	2.7801	3.7767	2.5309	3.1751	4.7921	5.0565	4.8987	3.5116	3.8152	2.1971	2.5110	1.1000	1.7825	1.7820		3.7152
H20	2.7506	3.7696	3.0881	2.5572	3.5127	3.8730	4.3412	3.7974	2.1673	3.0810	2.5389	1.1047	1.7712	2.1706	2.5079	2.6977	2.4692	3.0511	3.7152

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	109.216	C1	C9	H11	109.536
C1	C9	C12	112.542	H2	C1	H3	108.053
H2	C1	H4	108.075	H2	C1	C9	111.288
H3	C1	H4	107.935	H3	C1	C9	110.665
H4	C1	C9	110.701	C5	C14	C12	112.334
C5	C14	H15	108.004	C5	C14	C16	110.525
H6	C5	H7	107.905	H6	C5	H8	108.246
H6	C5	C14	111.820	H7	C5	H8	108.065
H7	C5	C14	110.532	H8	C5	C14	110.153
C9	C12	H13	109.324	C9	C12	C14	115.087
C9	C12	H20	108.458	H10	C9	H11	106.643
H10	C9	C12	109.861	H11	C9	C12	108.869
C12	C14	H15	107.393	C12	C14	C16	110.497
H13	C12	C14	108.719	H13	C12	H20	106.517
C14	C12	H20	108.395	C14	C16	H17	110.944
C14	C16	H18	110.292	C14	C16	H19	110.974
H15	C14	C16	107.906	H17	C16	H18	108.173
H17	C16	H19	108.245	H18	C16	H19	108.111

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-)