CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-234.626716
Energy at 298.15K	-234.641994
HF Energy	-234.069505
Nuclear repulsion energy	251.714892

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3007	36.56
2	A	3155	3001	58.71
3	A	3152	2998	27.18
4	A	3146	2993	57.41
5	A	3145	2992	25.55
6	A	3139	2986	1.78
7	A	3128	2976	9.77
8	A	3095	2944	15.22
9	A	3081	2931	25.39
10	A	3078	2928	18.05
11	A	3073	2924	16.10
12	A	3069	2919	21.90
13	A	3067	2918	5.08
14	A	3050	2901	13.08
15	A	1611	1533	13.50
16	A	1606	1528	2.79
17	A	1605	1526	1.81
18	A	1603	1525	9.64
19	A	1596	1518	2.82
20	A	1593	1516	0.31
21	A	1592	1514	0.68
22	A	1577	1500	0.24
23	A	1497	1424	6.42
24	A	1492	1419	2.84
25	A	1479	1407	6.59
26	A	1435	1366	1.95
27	A	1424	1355	2.41
28	A	1415	1347	1.22
29	A	1394	1326	0.30
30	A	1365	1298	0.13
31	A	1339	1274	1.16
32	A	1264	1203	0.60
33	A	1237	1177	4.33
34	A	1202	1143	2.50
35	A	1108	1054	3.62
36	A	1084	1031	0.44
37	A	1044	994	1.05
38	A	1004	955	0.52
39	A	981	933	0.73
40	A	970	923	3.67
41	A	923	878	1.41
42	A	898	854	0.81
43	A	820	780	0.47
44	A	770	732	3.85
45	A	459	436	0.12
46	A	452	430	0.27
47	A	388	369	0.11
48	A	331	314	0.02
49	A	271	258	0.00
50	A	258	246	0.00
51	A	244	232	0.01
52	A	187	178	0.05
53	A	116	110	0.01
54	A	80	76	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42624.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 40548.4 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 MP2/3-21G*

A	B	C
0.21767	0.05608	0.04835

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.855	-0.216	0.165
H2	3.694	0.391	-0.191
H3	2.883	-0.236	1.261
H4	2.987	-1.240	-0.201
C5	-1.443	1.387	0.205
H6	-0.711	2.143	-0.098
H7	-2.429	1.698	-0.160
H8	-1.475	1.350	1.301
C9	1.501	0.360	-0.326
H10	1.396	1.391	0.029
H11	1.490	0.387	-1.424
C12	0.304	-0.491	0.167
H13	0.286	-0.492	1.267
C14	-1.078	-0.012	-0.351
H15	-1.029	0.046	-1.448
C16	-2.175	-1.036	0.040
H17	-1.944	-2.027	-0.370
H18	-2.235	-1.116	1.132
H19	-3.154	-0.720	-0.340
H20	0.461	-1.530	-0.159

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		1.0957	1.0959	1.0959	4.5871	4.2833	5.6292	4.7421	1.5508	2.1749	2.1800	2.5655	2.8090	3.9722	4.2140	5.0981	5.1575	5.2583	6.0511	2.7506
H2	1.0957		1.7779	1.7781	5.2480	4.7417	6.2615	5.4653	2.1973	2.5166	2.5257	3.5215	3.8114	4.7925	4.9001	6.0451	6.1380	6.2593	6.9396	3.7617
H3	1.0959	1.7779		1.7765	4.7391	4.5184	5.8286	4.6372	2.1866	2.5248	3.0880	2.8126	2.6095	4.2821	4.7664	5.2643	5.4006	5.1941	6.2639	3.0913
H4	1.0959	1.7781	1.7765		5.1663	5.0127	6.1616	5.3732	2.1869	3.0836	2.5266	2.8094	3.1638	4.2492	4.3975	5.1716	4.9965	5.3906	6.1644	2.5431
C5	4.5871	5.2480	4.7391	5.1663		1.0947	1.0965	1.0973	3.1633	2.8440	3.5009	2.5656	2.7657	1.5494	2.1683	2.5371	3.4982	2.7842	2.7686	3.5027
H6	4.2833	4.7417	4.5184	5.0127	1.0947		1.7761	1.7803	2.8504	2.2402	3.1123	2.8352	3.1304	2.2009	2.5142	3.5028	4.3567	3.8017	3.7714	3.8561
H7	5.6292	6.2615	5.8286	6.1616	1.0965	1.7761		1.7795	4.1554	3.8418	4.3216	3.5171	3.7687	2.1876	2.5192	2.7531	3.7618	3.1021	2.5305	4.3328
H8	4.7421	5.4653	4.6372	5.3732	1.0973	1.7803	1.7795		3.5337	3.1400	4.1406	2.8002	2.5484	2.1774	3.0749	2.7883	3.7964	2.5854	3.1298	3.7647
C9	1.5508	2.1973	2.1866	2.1869	3.1633	2.8504	4.1554	3.5337		1.0960	1.0982	1.5496	2.1778	2.6067	2.7859	3.9498	4.1920	4.2738	4.7791	2.1646
H10	2.1749	2.5166	2.5248	3.0836	2.8440	2.2402	3.8418	3.1400	1.0960		1.7693	2.1804	2.5123	2.8698	3.1421	4.3179	4.7957	4.5477	5.0293	3.0735
H11	2.1800	2.5257	3.0880	2.5266	3.5009	3.1123	4.3216	4.1406	1.0982	1.7693		2.1698	3.0764	2.8121	2.5424	4.1954	4.3281	4.7609	4.8957	2.5173
C12	2.5655	3.5215	2.8126	2.8094	2.5656	2.8352	3.5171	2.8002	1.5496	2.1804	2.1698		1.1003	1.5519	2.1618	2.5417	2.7752	2.7872	3.5025	1.1001
H13	2.8090	3.8114	2.6095	3.1638	2.7657	3.1304	3.7687	2.5484	2.1778	2.5123	3.0764	1.1003		2.1697	3.0640	2.8031	3.1633	2.5999	3.8032	1.7720
C14	3.9722	4.7925	4.2821	4.2492	1.5494	2.2009	2.1876	2.1774	2.6067	2.8698	2.8121	1.5519	2.1697		1.0997	1.5504	2.1928	2.1803	2.1930	2.1704
H15	4.2140	4.9001	4.7664	4.3975	2.1683	2.5142	2.5192	3.0749	2.7859	3.1421	2.5424	2.1618	3.0640	1.0997		2.1671	2.5091	3.0755	2.5157	2.5233
C16	5.0981	6.0451	5.2643	5.1716	2.5371	3.5028	2.7531	2.7883	3.9498	4.3179	4.1954	2.5417	2.8031	1.5504	2.1671		1.0963	1.0970	1.0964	2.6891
H17	5.1575	6.1380	5.4006	4.9965	3.4982	4.3567	3.7618	3.7964	4.1920	4.7957	4.3281	2.7752	3.1633	2.1928	2.5091	1.0963		1.7805	1.7809	2.4649
H18	5.2583	6.2593	5.1941	5.3906	2.7842	3.8017	3.1021	2.5854	4.2738	4.5477	4.7609	2.7872	2.5999	2.1803	3.0755	1.0970	1.7805		1.7799	3.0173
H19	6.0511	6.9396	6.2639	6.1644	2.7686	3.7714	2.5305	3.1298	4.7791	5.0293	4.8957	3.5025	3.8032	2.1930	2.5157	1.0964	1.7809	1.7799		3.7089
H20	2.7506	3.7617	3.0913	2.5431	3.5027	3.8561	4.3328	3.7647	2.1646	3.0735	2.5173	1.1001	1.7720	2.1704	2.5233	2.6891	2.4649	3.0173	3.7089

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	109.306	C1	C9	H11	109.581
C1	C9	C12	111.683	H2	C1	H3	108.442
H2	C1	H4	108.454	H2	C1	C9	111.090
H3	C1	H4	108.295	H3	C1	C9	110.232
H4	C1	C9	110.251	C5	C14	C12	111.640
C5	C14	H15	108.689	C5	C14	C16	109.869
H6	C5	H7	108.303	H6	C5	H8	108.624
H6	C5	C14	111.532	H7	C5	H8	108.416
H7	C5	C14	110.366	H8	C5	C14	109.526
C9	C12	H13	109.368	C9	C12	C14	114.376
C9	C12	H20	108.356	H10	C9	H11	107.487
H10	C9	C12	109.821	H11	C9	C12	108.867
C12	C14	H15	108.011	C12	C14	C16	110.025
H13	C12	C14	108.586	H13	C12	H20	107.281
C14	C12	H20	108.644	C14	C16	H17	110.716
C14	C16	H18	109.699	C14	C16	H19	110.727
H15	C14	C16	108.526	H17	C16	H18	108.542
H17	C16	H19	108.616	H18	C16	H19	108.479

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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