CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-236.249212
Energy at 298.15K	-236.264421
HF Energy	-235.406250
Nuclear repulsion energy	254.027021

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3010	34.48
2	A	3161	3004	34.06
3	A	3160	3003	53.02
4	A	3155	2998	35.83
5	A	3151	2994	59.19
6	A	3146	2989	4.77
7	A	3127	2972	20.14
8	A	3093	2939	17.30
9	A	3071	2919	54.46
10	A	3071	2918	12.45
11	A	3065	2913	24.68
12	A	3061	2909	27.45
13	A	3055	2903	13.08
14	A	3042	2891	14.72
15	A	1553	1476	18.98
16	A	1546	1469	5.40
17	A	1542	1465	4.02
18	A	1540	1464	13.78
19	A	1533	1457	3.35
20	A	1532	1455	1.43
21	A	1526	1450	0.68
22	A	1515	1440	0.23
23	A	1453	1381	9.67
24	A	1447	1375	5.78
25	A	1435	1364	11.84
26	A	1423	1352	2.24
27	A	1396	1327	1.49
28	A	1379	1310	0.58
29	A	1357	1289	0.57
30	A	1318	1252	0.23
31	A	1298	1234	1.02
32	A	1230	1169	0.24
33	A	1220	1159	2.20
34	A	1195	1136	1.69
35	A	1116	1060	0.62
36	A	1083	1029	0.55
37	A	1047	995	0.16
38	A	998	948	3.48
39	A	990	941	0.68
40	A	944	897	1.70
41	A	927	881	0.96
42	A	878	835	1.14
43	A	839	798	0.65
44	A	749	712	2.86
45	A	461	438	0.05
46	A	448	426	0.17
47	A	386	367	0.12
48	A	330	314	0.01
49	A	265	251	0.00
50	A	254	242	0.00
51	A	234	223	0.00
52	A	183	174	0.01
53	A	112	106	0.02
54	A	81	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42143.3 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 40048.8 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 MP2/6-311G*

A	B	C
0.22194	0.05751	0.04926

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.819	-0.223	0.145
H2	3.654	0.410	-0.168
H3	2.870	-0.332	1.232
H4	2.966	-1.213	-0.296
C5	-1.412	1.373	0.194
H6	-0.699	2.131	-0.138
H7	-2.406	1.683	-0.143
H8	-1.416	1.368	1.289
C9	1.479	0.372	-0.282
H10	1.379	1.377	0.143
H11	1.458	0.490	-1.372
C12	0.299	-0.497	0.148
H13	0.277	-0.564	1.245
C14	-1.068	-0.015	-0.344
H15	-1.030	0.042	-1.442
C16	-2.153	-1.018	0.044
H17	-1.939	-2.011	-0.363
H18	-2.219	-1.109	1.134
H19	-3.133	-0.704	-0.326
H20	0.462	-1.520	-0.219

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		1.0932	1.0939	1.0939	4.5225	4.2427	5.5693	4.6661	1.5270	2.1523	2.1589	2.5349	2.7909	3.9232	4.1719	5.0360	5.1081	5.2104	5.9903	2.7147
H2	1.0932		1.7674	1.7677	5.1696	4.6813	6.1925	5.3611	2.1785	2.4914	2.5056	3.4897	3.7878	4.7443	4.8686	5.9836	6.0975	6.2045	6.8800	3.7303
H3	1.0939	1.7674		1.7666	4.7245	4.5478	5.8124	4.6105	2.1728	2.5154	3.0740	2.7950	2.6031	4.2534	4.7435	5.2065	5.3373	5.1490	6.2131	3.0520
H4	1.0939	1.7677	1.7666		5.1084	4.9642	6.1049	5.3266	2.1737	3.0690	2.5164	2.7968	3.1666	4.2084	4.3426	5.1337	4.9697	5.3798	6.1205	2.5238
C5	4.5225	5.1696	4.7245	5.1084		1.0925	1.0940	1.0957	3.0961	2.7917	3.3871	2.5352	2.7766	1.5277	2.1431	2.5076	3.4693	2.7740	2.7471	3.4711
H6	4.2427	4.6813	4.5478	4.9642	1.0925		1.7648	1.7705	2.8033	2.2288	2.9784	2.8259	3.1826	2.1871	2.4848	3.4734	4.3292	3.7983	3.7415	3.8317
H7	5.5693	6.1925	5.8124	6.1049	1.0940	1.7648		1.7693	4.1025	3.8082	4.2273	3.4862	3.7644	2.1710	2.5049	2.7192	3.7294	3.0753	2.5020	4.2995
H8	4.6661	5.3611	4.6105	5.3266	1.0957	1.7705	1.7693		3.4405	3.0206	4.0143	2.7786	2.5684	2.1682	3.0605	2.7902	3.7970	2.6083	3.1387	3.7599
C9	1.5270	2.1785	2.1728	2.1737	3.0961	2.8033	4.1025	3.4405		1.0951	1.0972	1.5270	2.1566	2.5768	2.7842	3.9023	4.1673	4.2277	4.7364	2.1486
H10	2.1523	2.4914	2.5154	3.0690	2.7917	2.2288	3.8082	3.0206	1.0951		1.7573	2.1626	2.4886	2.8568	3.1779	4.2682	4.7685	4.4841	4.9910	3.0594
H11	2.1589	2.5056	3.0740	2.5164	3.3871	2.9784	4.2273	4.0143	1.0972	1.7573		2.1515	3.0589	2.7739	2.5299	4.1621	4.3377	4.7291	4.8586	2.5221
C12	2.5349	3.4897	2.7950	2.7968	2.5352	2.8259	3.4862	2.7786	1.5270	2.1626	2.1515		1.0998	1.5308	2.1411	2.5087	2.7496	2.7729	3.4710	1.0985
H13	2.7909	3.7878	2.6031	3.1666	2.7766	3.1826	3.7644	2.5684	2.1566	2.4886	3.0589	1.0998		2.1533	3.0490	2.7482	3.0970	2.5576	3.7574	1.7586
C14	3.9232	4.7443	4.2534	4.2084	1.5277	2.1871	2.1710	2.1682	2.5768	2.8568	2.7739	1.5308	2.1533		1.0997	1.5280	2.1777	2.1699	2.1775	2.1494
H15	4.1719	4.8686	4.7435	4.3426	2.1431	2.4848	2.5049	3.0605	2.7842	3.1779	2.5299	2.1411	3.0490	1.0997		2.1431	2.4904	3.0616	2.4950	2.4817
C16	5.0360	5.9836	5.2065	5.1337	2.5076	3.4734	2.7192	2.7902	3.9023	4.2682	4.1621	2.5087	2.7482	1.5280	2.1431		1.0940	1.0954	1.0941	2.6753
H17	5.1081	6.0975	5.3373	4.9697	3.4693	4.3292	3.7294	3.7970	4.1673	4.7685	4.3377	2.7496	3.0970	2.1777	2.4904	1.0940		1.7700	1.7705	2.4548
H18	5.2104	6.2045	5.1490	5.3798	2.7740	3.7983	3.0753	2.6083	4.2277	4.4841	4.7291	2.7729	2.5576	2.1699	3.0616	1.0954	1.7700		1.7693	3.0313
H19	5.9903	6.8800	6.2131	6.1205	2.7471	3.7415	2.5020	3.1387	4.7364	4.9910	4.8586	3.4710	3.7574	2.1775	2.4950	1.0941	1.7705	1.7693		3.6880
H20	2.7147	3.7303	3.0520	2.5238	3.4711	3.8317	4.2995	3.7599	2.1486	3.0594	2.5221	1.0985	1.7586	2.1494	2.4817	2.6753	2.4548	3.0313	3.6880

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	109.226	C1	C9	H11	109.614
C1	C9	C12	112.200	H2	C1	H3	107.824
H2	C1	H4	107.846	H2	C1	C9	111.408
H3	C1	H4	107.702	H3	C1	C9	110.915
H4	C1	C9	110.987	C5	C14	C12	111.975
C5	C14	H15	108.212	C5	C14	C16	110.296
H6	C5	H7	107.638	H6	C5	H8	108.017
H6	C5	C14	112.107	H7	C5	H8	107.802
H7	C5	C14	110.721	H8	C5	C14	110.396
C9	C12	H13	109.290	C9	C12	C14	114.855
C9	C12	H20	108.744	H10	C9	H11	106.564
H10	C9	C12	110.035	H11	C9	C12	109.041
C12	C14	H15	107.847	C12	C14	C16	110.201
H13	C12	C14	108.786	H13	C12	H20	106.263
C14	C12	H20	108.558	C14	C16	H17	111.234
C14	C16	H18	110.523	C14	C16	H19	111.207
H15	C14	C16	108.182	H17	C16	H18	107.893
H17	C16	H19	108.026	H18	C16	H19	107.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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