CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-237.125122
Energy at 298.15K	-237.140074
HF Energy	-237.125122
Nuclear repulsion energy	252.851429

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	2994	52.60
2	A	3099	2991	33.27
3	A	3096	2987	83.81
4	A	3094	2986	37.27
5	A	3090	2982	66.54
6	A	3085	2977	5.51
7	A	3057	2950	34.13
8	A	3028	2922	14.85
9	A	3025	2920	33.78
10	A	3022	2916	32.33
11	A	3018	2912	43.06
12	A	3016	2910	33.76
13	A	2997	2892	25.00
14	A	2991	2886	6.95
15	A	1523	1470	7.38
16	A	1519	1466	1.67
17	A	1516	1463	1.64
18	A	1513	1460	6.83
19	A	1507	1454	0.86
20	A	1503	1450	0.67
21	A	1500	1447	0.45
22	A	1488	1436	0.09
23	A	1424	1374	1.97
24	A	1417	1367	1.08
25	A	1401	1352	3.19
26	A	1392	1343	1.39
27	A	1369	1321	3.19
28	A	1354	1307	1.21
29	A	1330	1283	0.59
30	A	1296	1251	3.89
31	A	1270	1226	2.82
32	A	1205	1163	0.20
33	A	1194	1152	2.93
34	A	1166	1125	2.12
35	A	1078	1040	0.23
36	A	1047	1010	0.16
37	A	1018	982	0.07
38	A	967	933	1.78
39	A	959	925	0.77
40	A	918	886	1.29
41	A	896	865	0.48
42	A	854	824	0.79
43	A	813	784	0.38
44	A	734	708	2.36
45	A	432	416	0.04
46	A	423	408	0.13
47	A	363	350	0.12
48	A	307	296	0.01
49	A	251	242	0.00
50	A	243	234	0.00
51	A	222	214	0.02
52	A	171	165	0.01
53	A	111	107	0.02
54	A	79	76	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41244.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39800.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.21996	0.05661	0.04872

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.839	-0.213	0.152
H2	3.674	0.405	-0.194
H3	2.894	-0.266	1.246
H4	2.990	-1.227	-0.235
C5	-1.443	1.379	0.197
H6	-0.726	2.144	-0.116
H7	-2.432	1.684	-0.163
H8	-1.475	1.377	1.294
C9	1.494	0.359	-0.306
H10	1.394	1.387	0.066
H11	1.479	0.426	-1.402
C12	0.304	-0.486	0.164
H13	0.292	-0.519	1.264
C14	-1.073	-0.013	-0.337
H15	-1.026	0.046	-1.435
C16	-2.156	-1.034	0.035
H17	-1.925	-2.026	-0.370
H18	-2.243	-1.131	1.125
H19	-3.136	-0.732	-0.350
H20	0.458	-1.523	-0.167

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		1.0950	1.0961	1.0962	4.5689	4.2823	5.6111	4.7375	1.5321	2.1573	2.1623	2.5502	2.7963	3.9475	4.1869	5.0638	5.1239	5.2550	6.0190	2.7368
H2	1.0950		1.7699	1.7703	5.2242	4.7324	6.2392	5.4475	2.1840	2.4961	2.5063	3.5049	3.7976	4.7676	4.8751	6.0099	6.1065	6.2539	6.9067	3.7503
H3	1.0961	1.7699		1.7682	4.7555	4.5571	5.8440	4.6677	2.1813	2.5244	3.0811	2.8153	2.6142	4.2782	4.7594	5.2494	5.3780	5.2102	6.2549	3.0838
H4	1.0962	1.7703	1.7682		5.1603	5.0186	6.1544	5.3903	2.1817	3.0771	2.5255	2.8149	3.1670	4.2414	4.3808	5.1567	4.9808	5.4073	6.1471	2.5502
C5	4.5689	5.2242	4.7555	5.1603		1.0946	1.0957	1.0975	3.1493	2.8406	3.4646	2.5554	2.7837	1.5356	2.1476	2.5210	3.4845	2.7924	2.7602	3.4879
H6	4.2823	4.7324	4.5571	5.0186	1.0946		1.7675	1.7713	2.8546	2.2589	3.0768	2.8384	3.1672	2.1953	2.4958	3.4882	4.3458	3.8163	3.7593	3.8536
H7	5.6111	6.2392	5.8440	6.1544	1.0957	1.7675		1.7700	4.1459	3.8448	4.2911	3.5073	3.7826	2.1810	2.5052	2.7393	3.7499	3.1012	2.5232	4.3170
H8	4.7375	5.4475	4.6677	5.3903	1.0975	1.7713	1.7700		3.5226	3.1211	4.1108	2.8127	2.5915	2.1804	3.0691	2.8040	3.8143	2.6283	3.1481	3.7790
C9	1.5321	2.1840	2.1813	2.1817	3.1493	2.8546	4.1459	3.5226		1.0970	1.0987	1.5337	2.1635	2.5935	2.7794	3.9218	4.1688	4.2696	4.7571	2.1531
H10	2.1573	2.4961	2.5244	3.0771	2.8406	2.2589	3.8448	3.1211	1.0970		1.7564	2.1695	2.5065	2.8647	3.1478	4.2973	4.7802	4.5484	5.0186	3.0656
H11	2.1623	2.5063	3.0811	2.5255	3.4646	3.0768	4.2911	4.1108	1.0987	1.7564		2.1604	3.0679	2.7994	2.5340	4.1727	4.3199	4.7603	4.8730	2.5233
C12	2.5502	3.5049	2.8153	2.8149	2.5554	2.8384	3.5073	2.8127	1.5337	2.1695	2.1604		1.1005	1.5396	2.1473	2.5235	2.7607	2.7969	3.4869	1.0994
H13	2.7963	3.7976	2.6142	3.1670	2.7837	3.1672	3.7826	2.5915	2.1635	2.5065	3.0679	1.1005		2.1641	3.0568	2.7873	3.1392	2.6113	3.7952	1.7565
C14	3.9475	4.7676	4.2782	4.2414	1.5356	2.1953	2.1810	2.1804	2.5935	2.8647	2.7994	1.5396	2.1641		1.1003	1.5350	2.1862	2.1811	2.1853	2.1570
H15	4.1869	4.8751	4.7594	4.3808	2.1476	2.4958	2.5052	3.0691	2.7794	3.1478	2.5340	2.1473	3.0568	1.1003		2.1461	2.4971	3.0689	2.4968	2.5047
C16	5.0638	6.0099	5.2494	5.1567	2.5210	3.4882	2.7393	2.8040	3.9218	4.2973	4.1727	2.5235	2.7873	1.5350	2.1461		1.0958	1.0972	1.0957	2.6669
H17	5.1239	6.1065	5.3780	4.9808	3.4845	4.3458	3.7499	3.8143	4.1688	4.7802	4.3199	2.7607	3.1392	2.1862	2.4971	1.0958		1.7706	1.7727	2.4433
H18	5.2550	6.2539	5.2102	5.4073	2.7924	3.8163	3.1012	2.6283	4.2696	4.5484	4.7603	2.7969	2.6113	2.1811	3.0689	1.0972	1.7706		1.7700	3.0192
H19	6.0190	6.9067	6.2549	6.1471	2.7602	3.7593	2.5232	3.1481	4.7571	5.0186	4.8730	3.4869	3.7952	2.1853	2.4968	1.0957	1.7727	1.7700		3.6846
H20	2.7368	3.7503	3.0838	2.5502	3.4879	3.8536	4.3170	3.7790	2.1531	3.0656	2.5233	1.0994	1.7565	2.1570	2.5047	2.6669	2.4433	3.0192	3.6846

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	109.162	C1	C9	H11	109.457
C1	C9	C12	112.576	H2	C1	H3	107.756
H2	C1	H4	107.779	H2	C1	C9	111.383
H3	C1	H4	107.515	H3	C1	C9	111.103
H4	C1	C9	111.129	C5	C14	C12	112.396
C5	C14	H15	107.981	C5	C14	C16	110.370
H6	C5	H7	107.603	H6	C5	H8	107.809
H6	C5	C14	112.070	H7	C5	H8	107.616
H7	C5	C14	110.856	H8	C5	C14	110.704
C9	C12	H13	109.330	C9	C12	C14	115.105
C9	C12	H20	108.590	H10	C9	H11	106.246
H10	C9	C12	110.006	H11	C9	C12	109.195
C12	C14	H15	107.697	C12	C14	C16	110.317
H13	C12	C14	108.973	H13	C12	H20	105.965
C14	C12	H20	108.486	C14	C16	H17	111.310
C14	C16	H18	110.821	C14	C16	H19	111.241
H15	C14	C16	107.913	H17	C16	H18	107.689
H17	C16	H19	107.978	H18	C16	H19	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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