CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-235.069753
Energy at 298.15K	-235.083613
HF Energy	-234.198904
Nuclear repulsion energy	253.092358

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	2976	92.59
2	A'	3166	2970	17.96
3	A'	3150	2956	6.18
4	A'	3121	2928	39.46
5	A'	3094	2903	64.15
6	A'	3089	2898	8.49
7	A'	3065	2876	9.25
8	A'	1587	1489	1.12
9	A'	1564	1468	11.17
10	A'	1559	1463	1.59
11	A'	1475	1384	4.67
12	A'	1451	1362	0.45
13	A'	1378	1293	0.04
14	A'	1367	1282	1.21
15	A'	1295	1215	0.51
16	A'	1262	1184	0.32
17	A'	1150	1079	0.00
18	A'	1094	1027	0.21
19	A'	1058	993	0.82
20	A'	965	906	0.02
21	A'	926	869	0.95
22	A'	885	830	1.00
23	A'	783	735	0.69
24	A'	546	513	0.43
25	A'	443	416	0.14
26	A'	185	174	0.01
27	A"	3171	2975	27.82
28	A"	3155	2960	8.07
29	A"	3143	2949	38.11
30	A"	3110	2918	18.86
31	A"	3086	2896	18.80
32	A"	1561	1465	1.65
33	A"	1558	1462	3.28
34	A"	1549	1453	0.04
35	A"	1410	1323	1.30
36	A"	1387	1301	0.03
37	A"	1338	1256	0.01
38	A"	1303	1223	0.34
39	A"	1245	1168	0.55
40	A"	1210	1136	0.63
41	A"	1034	970	2.39
42	A"	1008	946	0.99
43	A"	952	893	0.21
44	A"	848	795	0.22
45	A"	641	601	0.35
46	A"	311	292	0.04
47	A"	248	233	0.00
48	A"	37	35	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38066.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 35717.7 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 MP3=FULL/6-31G*

A	B	C
0.20892	0.09793	0.07388

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.244	2.208	0.000
C2	0.459	0.701	0.000
C3	-0.169	-0.031	1.192
C4	-0.169	-0.031	-1.192
C5	-0.169	-1.515	-0.777
C6	-0.169	-1.515	0.777
H7	0.692	2.672	-0.886
H8	0.692	2.672	0.886
H9	-0.826	2.443	0.000
H10	1.539	0.494	0.000
H11	0.363	0.150	2.133
H12	0.363	0.150	-2.133
H13	-1.198	0.329	1.324
H14	-1.198	0.329	-1.324
H15	0.729	-2.015	-1.157
H16	0.729	-2.015	1.157
H17	-1.028	-2.052	-1.190
H18	-1.028	-2.052	1.190

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5228	2.5701	2.5701	3.8263	3.8263	1.0955	1.0955	1.0963	2.1482	2.9663	2.9663	2.7136	2.7136	4.4056	4.4056	4.6032	4.6032
C2	1.5228		1.5328	1.5328	2.4307	2.4307	2.1736	2.1736	2.1649	1.1001	2.2046	2.2046	2.1527	2.1527	2.9642	2.9642	3.3476	3.3476
C3	2.5701	1.5328		2.3839	2.4661	1.5412	3.5161	2.8528	2.8237	2.1478	1.0955	3.3716	1.0982	2.7419	3.2032	2.1777	3.2403	2.1965
C4	2.5701	1.5328	2.3839		1.5412	2.4661	2.8528	3.5161	2.8237	2.1478	3.3716	1.0955	2.7419	1.0982	2.1777	3.2032	2.1965	3.2403
C5	3.8263	2.4307	2.4661	1.5412		1.5548	4.2760	4.5868	4.0871	2.7493	3.3946	2.2118	2.9793	2.1817	1.0951	2.1905	1.0943	2.2134
C6	3.8263	2.4307	1.5412	2.4661	1.5548		4.5868	4.2760	4.0871	2.7493	2.2118	3.3946	2.1817	2.9793	2.1905	1.0951	2.2134	1.0943
H7	1.0955	2.1736	3.5161	2.8528	4.2760	4.5868		1.7720	1.7729	2.4990	3.9471	2.8323	3.7339	3.0414	4.6946	5.1128	5.0367	5.4393
H8	1.0955	2.1736	2.8528	3.5161	4.5868	4.2760	1.7720		1.7729	2.4990	2.8323	3.9471	3.0414	3.7339	5.1128	4.6946	5.4393	5.0367
H9	1.0963	2.1649	2.8237	2.8237	4.0871	4.0871	1.7729	1.7729		3.0650	3.3496	3.3496	2.5216	2.5216	4.8610	4.8610	4.6545	4.6545
H10	2.1482	1.1001	2.1478	2.1478	2.7493	2.7493	2.4990	2.4990	3.0650		2.4597	2.4597	3.0447	3.0447	2.8794	2.8794	3.8068	3.8068
H11	2.9663	2.2046	1.0955	3.3716	3.3946	2.2118	3.9471	2.8323	3.3496	2.4597		4.2652	1.7668	3.7967	3.9553	2.4023	4.2221	2.7700
H12	2.9663	2.2046	3.3716	1.0955	2.2118	3.3946	2.8323	3.9471	3.3496	2.4597	4.2652		3.7967	1.7668	2.4023	3.9553	2.7700	4.2221
H13	2.7136	2.1527	1.0982	2.7419	2.9793	2.1817	3.7339	3.0414	2.5216	3.0447	1.7668	3.7967		2.6477	3.9195	3.0386	3.4672	2.3912
H14	2.7136	2.1527	2.7419	1.0982	2.1817	2.9793	3.0414	3.7339	2.5216	3.0447	3.7967	1.7668	2.6477		3.0386	3.9195	2.3912	3.4672
H15	4.4056	2.9642	3.2032	2.1777	1.0951	2.1905	4.6946	5.1128	4.8610	2.8794	3.9553	2.4023	3.9195	3.0386		2.3148	1.7576	2.9325
H16	4.4056	2.9642	2.1777	3.2032	2.1905	1.0951	5.1128	4.6946	4.8610	2.8794	2.4023	3.9553	3.0386	3.9195	2.3148		2.9325	1.7576
H17	4.6032	3.3476	3.2403	2.1965	1.0943	2.2134	5.0367	5.4393	4.6545	3.8068	4.2221	2.7700	3.4672	2.3912	1.7576	2.9325		2.3806
H18	4.6032	3.3476	2.1965	3.2403	2.2134	1.0943	5.4393	5.0367	4.6545	3.8068	2.7700	4.2221	2.3912	3.4672	2.9325	1.7576	2.3806

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	150.028	H1	C2	C8	28.030
H1	C2	C18	138.739	C2	C5	H3	36.473
C2	C5	H4	37.625	C2	C5	C14	55.326
C2	C8	H6	23.085	C2	C8	H7	65.945
C2	C8	C11	50.172	C2	C18	H15	55.857
C2	C18	H16	62.085	C2	C18	H17	69.171
H3	C5	H4	68.596	H3	C5	C14	72.009
H4	C5	C14	28.157	C5	C2	C8	169.988
C5	C2	C18	41.356	C5	C14	C11	62.495
C5	C14	H12	67.186	C5	C14	H13	75.494
H6	C8	H7	88.545	H6	C8	C11	27.862
H7	C8	C11	116.113	C8	C2	C18	130.428
C8	C11	H9	31.956	C8	C11	H10	55.823
C8	C11	C14	66.736	H9	C11	H10	61.447
H9	C11	C14	40.723	H10	C11	C14	53.176
C11	C14	H12	92.801	C11	C14	H13	24.440
H12	C14	H13	117.241	H15	C18	H16	52.111
H15	C18	H17	36.815	H16	C18	H17	88.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: MP3=FULL/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 C6H12 (Cyclopentane, methyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)