CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-231.474542
Energy at 298.15K	-231.488475
Nuclear repulsion energy	251.986772

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3062	3.16
2	A	3749	3061	1.77
3	A	3741	3054	8.48
4	A	3735	3050	0.54
5	A	3733	3048	0.61
6	A	3730	3045	0.53
7	A	3642	2974	4.84
8	A	3624	2959	2.58
9	A	3616	2953	6.09
10	A	3613	2950	4.68
11	A	3611	2948	0.80
12	A	3566	2911	2.67
13	A	1854	1513	0.01
14	A	1840	1502	0.64
15	A	1838	1501	1.65
16	A	1836	1499	0.00
17	A	1832	1496	0.44
18	A	1823	1488	0.00
19	A	1747	1426	0.36
20	A	1704	1391	0.18
21	A	1662	1357	3.58
22	A	1642	1341	4.22
23	A	1626	1327	6.08
24	A	1579	1289	6.15
25	A	1563	1277	0.85
26	A	1507	1231	0.01
27	A	1499	1224	0.60
28	A	1462	1194	0.17
29	A	1448	1182	0.64
30	A	1398	1141	0.36
31	A	1314	1073	0.60
32	A	1271	1038	0.13
33	A	1219	995	0.68
34	A	1199	979	0.66
35	A	1175	959	0.66
36	A	1104	901	0.10
37	A	1102	899	0.12
38	A	1071	875	0.13
39	A	1000	817	0.47
40	A	959	783	0.32
41	A	888	725	0.65
42	A	742	606	0.17
43	A	611	499	0.80
44	A	476	389	0.28
45	A	343	280	0.03
46	A	242	198	0.00
47	A	173	142	0.00
48	A	35	28	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44445.1 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 36289.4 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 HF/STO-3G

A	B	C
0.20600	0.09692	0.07282

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.737	-0.002	-1.466
C2	0.765	-0.000	-0.376
H3	0.166	-2.120	-0.417
H4	0.179	-1.389	1.181
C5	-0.054	-1.210	0.134
H6	0.165	2.119	-0.423
H7	0.182	1.394	1.178
C8	-0.054	1.210	0.132
H9	-1.949	1.155	-0.942
H10	-2.141	1.177	0.799
C11	-1.535	0.779	-0.010
H12	-2.145	-1.182	0.790
H13	-1.943	-1.151	-0.949
C14	-1.535	-0.779	-0.013
H15	2.753	0.879	-0.295
H16	2.753	-0.880	-0.294
H17	2.304	0.001	1.163
C18	2.236	-0.000	0.079

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0900	2.4320	3.0406	2.1554	2.4311	3.0404	2.1556	2.9712	3.8472	2.8086	3.8455	2.9613	2.8057	2.4923	2.4921	3.0602	2.1531
C2	1.0900		2.2030	2.1676	1.5471	2.2029	2.1676	1.5472	3.0035	3.3484	2.4554	3.3502	2.9974	2.4543	2.1755	2.1755	2.1764	1.5405
H3	2.4320	2.2030		1.7573	1.0868	4.2390	3.8592	3.3826	3.9346	4.2044	3.3857	2.7715	2.3818	2.2036	3.9624	2.8708	3.4002	3.0042
H4	3.0406	2.1676	1.7573		1.0876	3.8577	2.7836	2.8133	3.9387	3.4812	3.0096	2.3663	3.0166	2.1765	3.7351	3.0096	2.5391	2.7163
C5	2.1554	1.5471	1.0868	1.0876		3.3820	2.8151	2.4201	3.2161	3.2398	2.4834	2.1919	2.1785	1.5491	3.5251	2.8581	2.8428	2.5909
H6	2.4311	2.2029	4.2390	3.8577	3.3820		1.7571	1.0868	2.3808	2.7745	2.2038	4.2074	3.9261	3.3840	2.8719	3.9630	3.4019	3.0053
H7	3.0404	2.1676	3.8592	2.7836	2.8151	1.7571		1.0876	3.0152	2.3639	2.1766	3.4932	3.9394	3.0144	3.0069	3.7341	2.5381	2.7149
C8	2.1556	1.5472	3.3826	2.8133	2.4201	1.0868	1.0876		2.1792	2.1916	1.5493	3.2449	3.2118	2.4840	2.8579	3.5251	2.8429	2.5908
H9	2.9712	3.0035	3.9346	3.9387	3.2161	2.3808	3.0152	2.1792		1.7511	1.0869	2.9151	2.3065	2.1849	4.7543	5.1645	4.8835	4.4606
H10	3.8472	3.3484	4.2044	3.4812	3.2398	2.7745	2.3639	2.1916	1.7511		1.0867	2.3591	2.9185	2.2032	5.0234	5.4199	4.6121	4.5899
C11	2.8086	2.4554	3.3857	3.0096	2.4834	2.2038	2.1766	1.5493	1.0869	1.0867		2.2035	2.1847	1.5572	4.2982	4.6059	4.0883	3.8518
H12	3.8455	3.3502	2.7715	2.3663	2.1919	4.2074	3.4932	3.2449	2.9151	2.3591	2.2035		1.7512	1.0867	5.4236	5.0254	4.6185	4.5936
H13	2.9613	2.9974	2.3818	3.0166	2.1785	3.9261	3.9394	3.2118	2.3065	2.9185	2.1847	1.7512		1.0869	5.1576	4.7490	4.8807	4.4553
C14	2.8057	2.4543	2.2036	2.1765	1.5491	3.3840	3.0144	2.4840	2.1849	2.2032	1.5572	1.0867	1.0869		4.6053	4.2975	4.0893	3.8516
H15	2.4923	2.1755	3.9624	3.7351	3.5251	2.8719	3.0069	2.8579	4.7543	5.0234	4.2982	5.4236	5.1576	4.6053		1.7595	1.7602	1.0861
H16	2.4921	2.1755	2.8708	3.0096	2.8581	3.9630	3.7341	3.5251	5.1645	5.4199	4.6059	5.0254	4.7490	4.2975	1.7595		1.7602	1.0861
H17	3.0602	2.1764	3.4002	2.5391	2.8428	3.4019	2.5381	2.8429	4.8835	4.6121	4.0883	4.6185	4.8807	4.0893	1.7602	1.7602		1.0859
C18	2.1531	1.5405	3.0042	2.7163	2.5909	3.0053	2.7149	2.5908	4.4606	4.5899	3.8518	4.5936	4.4553	3.8516	1.0861	1.0861	1.0859

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	108.390	H1	C2	C8	108.399
H1	C2	C18	108.657	C2	C5	H3	112.343
C2	C5	H4	109.478	C2	C5	C14	104.874
C2	C8	H6	112.327	C2	C8	H7	109.474
C2	C8	C11	104.922	C2	C18	H15	110.645
C2	C18	H16	110.645	C2	C18	H17	110.732
H3	C5	H4	107.831	H3	C5	C14	112.252
H4	C5	C14	110.040	C5	C2	C8	102.909
C5	C2	C18	114.093	C5	C14	C11	106.160
C5	C14	H12	111.312	C5	C14	H13	110.239
H6	C8	H7	107.818	H6	C8	C11	112.245
H7	C8	C11	110.034	C8	C2	C18	114.084
C8	C11	H9	110.277	C8	C11	H10	111.272
C8	C11	C14	106.179	H9	C11	H10	107.338
H9	C11	C14	110.171	H10	C11	C14	111.637
C11	C14	H12	111.663	C11	C14	H13	110.154
H12	C14	H13	107.346	H15	C18	H16	108.185
H15	C18	H17	108.270	H16	C18	H17	108.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.046
2	C	-0.022
3	H	0.051
4	H	0.049
5	C	-0.105
6	H	0.051
7	H	0.049
8	C	-0.105
9	H	0.051
10	H	0.052
11	C	-0.105
12	H	0.052
13	H	0.051
14	C	-0.105
15	H	0.057
16	H	0.057
17	H	0.056
18	C	-0.181

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

	x	y	z	Total
	0.008	0.000	-0.030	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.507	0.000	-0.086
y	0.000	-38.162	0.000
z	-0.086	0.000	-37.259

Traceless
	x	y	z
x	-0.796	0.000	-0.086
y	0.000	-0.279	0.000
z	-0.086	0.000	1.075

Polar
3z²-r²	2.150
x²-y²	-0.345
xy	0.000
xz	-0.086
yz	0.000

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

	x	y	z
x	4.988	0.000	-0.029
y	0.000	4.638	0.000
z	-0.029	0.000	4.343

<r²> (average value of r²) Å²

<r²>	179.076
(<r²>)^1/2	13.382

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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