CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-235.526863
Energy at 298.15K	-235.540385
Nuclear repulsion energy	251.459684

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3008	90.24
2	A	3049	3006	29.40
3	A	3043	2999	26.55
4	A	3034	2990	10.84
5	A	3029	2985	6.17
6	A	3022	2979	45.93
7	A	3002	2959	47.97
8	A	2990	2947	17.76
9	A	2973	2930	68.62
10	A	2967	2924	17.76
11	A	2962	2920	22.01
12	A	2936	2894	9.78
13	A	1499	1477	1.05
14	A	1483	1462	9.82
15	A	1478	1457	2.42
16	A	1474	1453	1.54
17	A	1473	1452	1.39
18	A	1463	1442	0.07
19	A	1388	1368	2.67
20	A	1359	1340	0.82
21	A	1320	1301	2.17
22	A	1306	1287	0.02
23	A	1299	1281	0.04
24	A	1291	1273	1.87
25	A	1265	1247	0.08
26	A	1234	1217	0.14
27	A	1221	1204	0.68
28	A	1188	1171	0.33
29	A	1175	1158	0.30
30	A	1137	1121	1.08
31	A	1089	1073	0.03
32	A	1035	1020	0.27
33	A	1003	989	1.08
34	A	981	967	2.70
35	A	957	943	0.87
36	A	913	899	0.01
37	A	903	890	0.07
38	A	882	869	1.03
39	A	841	829	1.32
40	A	800	789	0.33
41	A	743	732	1.00
42	A	610	601	0.52
43	A	518	510	0.71
44	A	417	411	0.25
45	A	294	290	0.06
46	A	230	227	0.00
47	A	177	174	0.02
48	A	29	29	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36263.4 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 35744.8 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 PBEPBE/6-31G*

A	B	C
0.20647	0.09666	0.07295

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.698	-0.002	-1.472
C2	0.762	-0.001	-0.364
H3	0.197	-2.148	-0.337
H4	0.166	-1.330	1.241
C5	-0.055	-1.197	0.164
H6	0.196	2.147	-0.344
H7	0.170	1.335	1.237
C8	-0.055	1.198	0.161
H9	-1.921	1.166	-0.989
H10	-2.182	1.199	0.760
C11	-1.534	0.781	-0.029
H12	-2.187	-1.204	0.749
H13	-1.913	-1.162	-0.997
C14	-1.533	-0.781	-0.033
H15	2.763	0.891	-0.338
H16	2.763	-0.892	-0.336
H17	2.333	0.001	1.148
C18	2.235	-0.000	0.046

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1103	2.4794	3.0674	2.1616	2.4785	3.0672	2.1619	2.9074	3.8364	2.7704	3.8340	2.8957	2.7670	2.5195	2.5194	3.0886	2.1608
C2	1.1103		2.2211	2.1674	1.5421	2.2210	2.1673	1.5422	2.9910	3.3716	2.4478	3.3734	2.9837	2.4465	2.1908	2.1908	2.1805	1.5294
H3	2.4794	2.2211		1.7781	1.1043	4.2955	3.8226	3.3924	3.9866	4.2505	3.4165	2.7846	2.4211	2.2258	3.9775	2.8570	3.3748	2.9860
H4	3.0674	2.1674	1.7781		1.1080	3.8213	2.6647	2.7575	3.9442	3.4844	2.9932	2.4073	3.0599	2.1935	3.7639	3.0694	2.5448	2.7343
C5	2.1616	1.5421	1.1043	1.1080		3.3918	2.7594	2.3948	3.2235	3.2586	2.4771	2.2102	2.1908	1.5475	3.5432	2.8784	2.8479	2.5872
H6	2.4785	2.2210	4.2955	3.8213	3.3918		1.7779	1.1042	2.4203	2.7880	2.2261	4.2542	3.9773	3.4148	2.8580	3.9781	3.3763	2.9869
H7	3.0672	2.1673	3.8226	2.6647	2.7594	1.7779		1.1080	3.0587	2.4042	2.1937	3.4980	3.9451	2.9986	3.0663	3.7626	2.5431	2.7325
C8	2.1619	1.5422	3.3924	2.7575	2.3948	1.1042	1.1080		2.1919	2.2099	1.5479	3.2644	3.2185	2.4776	2.8782	3.5431	2.8477	2.5871
H9	2.9074	2.9910	3.9866	3.9442	3.2235	2.4203	3.0587	2.1919		1.7684	1.1042	2.9506	2.3272	2.2037	4.7365	5.1570	4.9008	4.4386
H10	3.8364	3.3716	4.2505	3.4844	3.2586	2.7880	2.4042	2.2099	1.7684		1.1032	2.4023	2.9545	2.2293	5.0749	5.4795	4.6879	4.6326
C11	2.7704	2.4478	3.4165	2.9932	2.4771	2.2261	2.1937	1.5479	1.1042	1.1032		2.2297	2.2034	1.5625	4.3090	4.6209	4.1166	3.8497
H12	3.8340	3.3734	2.7846	2.4073	2.2102	4.2542	3.4980	3.2644	2.9506	2.4023	2.2297		1.7685	1.1032	5.4834	5.0767	4.6949	4.6364
H13	2.8957	2.9837	2.4211	3.0599	2.1908	3.9773	3.9451	3.2185	2.3272	2.9545	2.2034	1.7685		1.1043	5.1486	4.7299	4.8973	4.4321
C14	2.7670	2.4465	2.2258	2.1935	1.5475	3.4148	2.9986	2.4776	2.2037	2.2293	1.5625	1.1032	1.1043		4.6199	4.3079	4.1176	3.8491
H15	2.5195	2.1908	3.9775	3.7639	3.5432	2.8580	3.0663	2.8782	4.7365	5.0749	4.3090	5.4834	5.1486	4.6199		1.7827	1.7842	1.1044
H16	2.5194	2.1908	2.8570	3.0694	2.8784	3.9781	3.7626	3.5431	5.1570	5.4795	4.6209	5.0767	4.7299	4.3079	1.7827		1.7842	1.1044
H17	3.0886	2.1805	3.3748	2.5448	2.8479	3.3763	2.5431	2.8477	4.9008	4.6879	4.1166	4.6949	4.8973	4.1176	1.7842	1.7842		1.1059
C18	2.1608	1.5294	2.9860	2.7343	2.5872	2.9869	2.7325	2.5871	4.4386	4.6326	3.8497	4.6364	4.4321	3.8491	1.1044	1.1044	1.1059

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	108.060	H1	C2	C8	108.077
H1	C2	C18	108.850	C2	C5	H3	113.095
C2	C5	H4	108.633	C2	C5	C14	104.718
C2	C8	H6	113.078	C2	C8	H7	108.620
C2	C8	C11	104.775	C2	C18	H15	111.548
C2	C18	H16	111.548	C2	C18	H17	110.642
H3	C5	H4	106.981	H3	C5	C14	113.087
H4	C5	C14	110.287	C5	C2	C8	101.875
C5	C2	C18	114.774	C5	C14	C11	105.590
C5	C14	H12	111.900	C5	C14	H13	110.298
H6	C8	H7	106.965	H6	C8	C11	113.084
H7	C8	C11	110.280	C8	C2	C18	114.758
C8	C11	H9	110.356	C8	C11	H10	111.845
C8	C11	C14	105.605	H9	C11	H10	106.472
H9	C11	C14	110.268	H10	C11	C14	112.355
C11	C14	H12	112.387	C11	C14	H13	110.245
H12	C14	H13	106.479	H15	C18	H16	107.623
H15	C18	H17	107.645	H16	C18	H17	107.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.136
2	C	-0.098
3	H	0.144
4	H	0.142
5	C	-0.290
6	H	0.144
7	H	0.142
8	C	-0.290
9	H	0.149
10	H	0.148
11	C	-0.300
12	H	0.148
13	H	0.149
14	C	-0.300
15	H	0.154
16	H	0.154
17	H	0.150
18	C	-0.484

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.017	0.000	-0.073	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.248	-0.000	-0.182
y	-0.000	-39.860	-0.000
z	-0.182	-0.000	-38.917

Traceless
	x	y	z
x	-0.859	-0.000	-0.182
y	-0.000	-0.278	-0.000
z	-0.182	-0.000	1.137

Polar
3z²-r²	2.273
x²-y²	-0.387
xy	-0.000
xz	-0.182
yz	-0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.221	0.000	-0.011
y	0.000	9.254	0.000
z	-0.011	0.000	8.431

<r²> (average value of r²) Å²

<r²>	180.461
(<r²>)^1/2	13.434

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

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