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	-235.914797
Energy at 298.15K	-235.928389
HF Energy	-235.914797
Nuclear repulsion energy	252.366349

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	103.52
2	A	3092	2983	37.02
3	A	3088	2980	37.48
4	A	3083	2975	11.14
5	A	3077	2970	7.34
6	A	3069	2962	53.75
7	A	3055	2948	51.75
8	A	3042	2935	20.42
9	A	3022	2917	83.51
10	A	3017	2911	12.89
11	A	3014	2909	24.56
12	A	2992	2888	8.91
13	A	1527	1473	0.41
14	A	1513	1460	6.76
15	A	1508	1455	1.33
16	A	1503	1450	0.86
17	A	1502	1449	0.22
18	A	1492	1440	0.00
19	A	1415	1366	1.17
20	A	1386	1337	0.92
21	A	1350	1302	2.24
22	A	1335	1288	0.20
23	A	1327	1281	1.32
24	A	1319	1273	2.53
25	A	1296	1251	0.05
26	A	1263	1219	0.10
27	A	1245	1201	0.71
28	A	1212	1169	0.30
29	A	1201	1159	0.24
30	A	1157	1116	0.60
31	A	1099	1060	0.19
32	A	1044	1007	0.11
33	A	1012	977	0.71
34	A	993	958	1.58
35	A	967	933	0.62
36	A	924	891	0.01
37	A	914	882	0.14
38	A	890	859	0.67
39	A	849	820	0.75
40	A	808	780	0.19
41	A	748	722	0.58
42	A	616	594	0.33
43	A	519	501	0.52
44	A	407	392	0.12
45	A	291	281	0.03
46	A	226	218	0.00
47	A	171	165	0.00
48	A	26	25	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36853.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35563.6 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
0.20786	0.09720	0.07335

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)
H1	0.693	-0.002	-1.462
C2	0.758	-0.001	-0.364
H3	0.195	-2.138	-0.328
H4	0.162	-1.323	1.237
C5	-0.055	-1.194	0.167
H6	0.193	2.136	-0.336
H7	0.165	1.329	1.232
C8	-0.054	1.195	0.164
H9	-1.910	1.160	-0.984
H10	-2.175	1.191	0.751
C11	-1.530	0.779	-0.031
H12	-2.179	-1.196	0.741
H13	-1.903	-1.156	-0.992
C14	-1.529	-0.780	-0.035
H15	2.752	0.884	-0.339
H16	2.752	-0.885	-0.337
H17	2.330	0.001	1.137
C18	2.231	-0.000	0.044

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1004	2.4688	3.0516	2.1531	2.4679	3.0515	2.1534	2.8913	3.8140	2.7570	3.8116	2.8796	2.7536	2.5065	2.5063	3.0712	2.1522
C2	1.1004		2.2105	2.1604	1.5386	2.2104	2.1603	1.5387	2.9757	3.3561	2.4401	3.3579	2.9684	2.4387	2.1810	2.1810	2.1728	1.5277
H3	2.4688	2.2105		1.7646	1.0948	4.2740	3.8020	3.3778	3.9673	4.2259	3.4017	2.7685	2.4088	2.2141	3.9586	2.8471	3.3588	2.9755
H4	3.0516	2.1604	1.7646		1.0986	3.8006	2.6524	2.7454	3.9237	3.4663	2.9815	2.3958	3.0426	2.1841	3.7505	3.0622	2.5429	2.7302
C5	2.1531	1.5386	1.0948	1.0986		3.3773	2.7474	2.3886	3.2114	3.2437	2.4716	2.2002	2.1819	1.5447	3.5287	2.8680	2.8381	2.5814
H6	2.4679	2.2104	4.2740	3.8006	3.3773		1.7644	1.0948	2.4079	2.7718	2.2144	4.2296	3.9579	3.4000	2.8481	3.9591	3.3604	2.9764
H7	3.0515	2.1603	3.8020	2.6524	2.7474	1.7644		1.0986	3.0414	2.3928	2.1843	3.4799	3.9245	2.9869	3.0590	3.7492	2.5411	2.7283
C8	2.1534	1.5387	3.3778	2.7454	2.3886	1.0948	1.0986		2.1829	2.1998	1.5451	3.2495	3.2064	2.4722	2.8677	3.5286	2.8379	2.5812
H9	2.8913	2.9757	3.9673	3.9237	3.2114	2.4079	3.0414	2.1829		1.7555	1.0949	2.9325	2.3168	2.1934	4.7144	5.1320	4.8807	4.4217
H10	3.8140	3.3561	4.2259	3.4663	3.2437	2.7718	2.3928	2.1998	1.7555		1.0939	2.3865	2.9364	2.2173	5.0547	5.4554	4.6747	4.6177
C11	2.7570	2.4401	3.4017	2.9815	2.4716	2.2144	2.1843	1.5451	1.0949	1.0939		2.2176	2.1932	1.5589	4.2937	4.6037	4.1067	3.8410
H12	3.8116	3.3579	2.7685	2.3958	2.2002	4.2296	3.4799	3.2495	2.9325	2.3865	2.2176		1.7556	1.0939	5.4592	5.0564	4.6816	4.6215
H13	2.8796	2.9684	2.4088	3.0426	2.1819	3.9579	3.9245	3.2064	2.3168	2.9364	2.1932	1.7556		1.0950	5.1236	4.7078	4.8772	4.4152
C14	2.7536	2.4387	2.2141	2.1841	1.5447	3.4000	2.9869	2.4722	2.1934	2.2173	1.5589	1.0939	1.0950		4.6028	4.2926	4.1077	3.8404
H15	2.5065	2.1810	3.9586	3.7505	3.5287	2.8481	3.0590	2.8677	4.7144	5.0547	4.2937	5.4592	5.1236	4.6028		1.7697	1.7711	1.0958
H16	2.5063	2.1810	2.8471	3.0622	2.8680	3.9591	3.7492	3.5286	5.1320	5.4554	4.6037	5.0564	4.7078	4.2926	1.7697		1.7711	1.0958
H17	3.0712	2.1728	3.3588	2.5429	2.8381	3.3604	2.5411	2.8379	4.8807	4.6747	4.1067	4.6816	4.8772	4.1077	1.7711	1.7711		1.0971
C18	2.1522	1.5277	2.9755	2.7302	2.5814	2.9764	2.7283	2.5812	4.4217	4.6177	3.8410	4.6215	4.4152	3.8404	1.0958	1.0958	1.0971

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	108.195	H1	C2	C8	108.211
H1	C2	C18	108.867	C2	C5	H3	113.073
C2	C5	H4	108.858	C2	C5	C14	104.546
C2	C8	H6	113.055	C2	C8	H7	108.846
C2	C8	C11	104.604	C2	C18	H15	111.405
C2	C18	H16	111.405	C2	C18	H17	110.676
H3	C5	H4	107.118	H3	C5	C14	112.926
H4	C5	C14	110.290	C5	C2	C8	101.826
C5	C2	C18	114.668	C5	C14	C11	105.568
C5	C14	H12	111.853	C5	C14	H13	110.340
H6	C8	H7	107.103	H6	C8	C11	112.921
H7	C8	C11	110.281	C8	C2	C18	114.652
C8	C11	H9	110.393	C8	C11	H10	111.799
C8	C11	C14	105.586	H9	C11	H10	106.650
H9	C11	C14	110.258	H10	C11	C14	112.212
C11	C14	H12	112.243	C11	C14	H13	110.236
H12	C14	H13	106.657	H15	C18	H16	107.707
H15	C18	H17	107.738	H16	C18	H17	107.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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