CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-234.239362
Energy at 298.15K	-234.253450
Nuclear repulsion energy	253.532215

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2934	198.30
2	A	3226	2918	44.30
3	A	3225	2916	91.43
4	A	3221	2913	5.93
5	A	3218	2910	27.51
6	A	3207	2901	79.95
7	A	3200	2894	49.81
8	A	3183	2878	20.00
9	A	3174	2871	113.63
10	A	3165	2863	14.54
11	A	3163	2860	23.38
12	A	3140	2840	14.64
13	A	1660	1501	0.91
14	A	1635	1478	10.09
15	A	1633	1477	1.06
16	A	1630	1474	0.93
17	A	1630	1474	3.29
18	A	1618	1463	0.01
19	A	1552	1404	3.05
20	A	1527	1381	0.67
21	A	1486	1343	1.21
22	A	1470	1330	0.00
23	A	1460	1320	0.06
24	A	1442	1304	1.53
25	A	1423	1287	0.03
26	A	1380	1248	0.28
27	A	1363	1233	0.50
28	A	1332	1205	0.23
29	A	1319	1193	0.64
30	A	1262	1141	0.51
31	A	1179	1066	0.11
32	A	1129	1021	0.19
33	A	1093	989	0.35
34	A	1070	968	2.06
35	A	1058	957	0.03
36	A	1003	907	0.01
37	A	982	889	0.75
38	A	948	858	1.05
39	A	908	821	0.46
40	A	880	796	0.12
41	A	812	734	0.36
42	A	675	610	0.11
43	A	564	510	0.29
44	A	459	415	0.11
45	A	323	292	0.01
46	A	254	230	0.00
47	A	189	171	0.01
48	A	35	32	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39372.8 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 35608.7 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 HF/6-311G*

A	B	C
0.20961	0.09796	0.07383

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.698	-0.002	-1.448
C2	0.756	-0.001	-0.359
H3	0.189	-2.123	-0.340
H4	0.160	-1.336	1.219
C5	-0.055	-1.192	0.161
H6	0.187	2.122	-0.348
H7	0.164	1.341	1.214
C8	-0.055	1.193	0.159
H9	-1.908	1.155	-0.970
H10	-2.161	1.184	0.750
C11	-1.525	0.776	-0.028
H12	-2.165	-1.189	0.739
H13	-1.900	-1.151	-0.978
C14	-1.524	-0.776	-0.031
H15	2.741	0.875	-0.334
H16	2.741	-0.876	-0.332
H17	2.330	0.001	1.130
C18	2.224	-0.000	0.048

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0906	2.4470	3.0298	2.1389	2.4460	3.0296	2.1392	2.8916	3.7964	2.7504	3.7941	2.8799	2.7470	2.4867	2.4865	3.0508	2.1369
C2	1.0906		2.1974	2.1509	1.5325	2.1973	2.1508	1.5326	2.9673	3.3377	2.4318	3.3395	2.9600	2.4305	2.1698	2.1698	2.1665	1.5234
H3	2.4470	2.1974		1.7467	1.0854	4.2452	3.7972	3.3622	3.9420	4.2007	3.3822	2.7530	2.3908	2.2006	3.9378	2.8407	3.3553	2.9667
H4	3.0298	2.1509	1.7467		1.0883	3.7958	2.6766	2.7500	3.9076	3.4577	2.9752	2.3789	3.0174	2.1708	3.7359	3.0453	2.5496	2.7224
C5	2.1389	1.5325	1.0854	1.0883		3.3616	2.7520	2.3849	3.1972	3.2290	2.4636	2.1879	2.1691	1.5388	3.5124	2.8566	2.8369	2.5743
H6	2.4460	2.1973	4.2452	3.7958	3.3616		1.7465	1.0854	2.3900	2.7564	2.2009	4.2044	3.9326	3.3805	2.8416	3.9383	3.3572	2.9677
H7	3.0296	2.1508	3.7972	2.6766	2.7520	1.7465		1.0883	3.0161	2.3759	2.1710	3.4714	3.9084	2.9807	3.0420	3.7347	2.5482	2.7207
C8	2.1392	1.5326	3.3622	2.7500	2.3849	1.0854	1.0883		2.1701	2.1876	1.5392	3.2348	3.1922	2.4643	2.8562	3.5123	2.8370	2.5742
H9	2.8916	2.9673	3.9420	3.9076	3.1972	2.3900	3.0161	2.1701		1.7380	1.0851	2.9121	2.3058	2.1812	4.7006	5.1133	4.8680	4.4094
H10	3.7964	3.3377	4.2007	3.4577	3.2290	2.7564	2.3759	2.1876	1.7380		1.0843	2.3729	2.9161	2.2042	5.0295	5.4260	4.6593	4.5956
C11	2.7504	2.4318	3.3822	2.9752	2.4636	2.2009	2.1710	1.5392	1.0851	1.0843		2.2046	2.1810	1.5525	4.2776	4.5845	4.0984	3.8288
H12	3.7941	3.3395	2.7530	2.3789	2.1879	4.2044	3.4714	3.2348	2.9121	2.3729	2.2046		1.7381	1.0843	5.4298	5.0315	4.6661	4.5995
H13	2.8799	2.9600	2.3908	3.0174	2.1691	3.9326	3.9084	3.1922	2.3058	2.9161	2.1810	1.7381		1.0852	5.1050	4.6940	4.8644	4.4029
C14	2.7470	2.4305	2.2006	2.1708	1.5388	3.3805	2.9807	2.4643	2.1812	2.2042	1.5525	1.0843	1.0852		4.5836	4.2767	4.0992	3.8283
H15	2.4867	2.1698	3.9378	3.7359	3.5124	2.8416	3.0420	2.8562	4.7006	5.0295	4.2776	5.4298	5.1050	4.5836		1.7517	1.7536	1.0861
H16	2.4865	2.1698	2.8407	3.0453	2.8566	3.9383	3.7347	3.5123	5.1133	5.4260	4.5845	5.0315	4.6940	4.2767	1.7517		1.7536	1.0861
H17	3.0508	2.1665	3.3553	2.5496	2.8369	3.3572	2.5482	2.8370	4.8680	4.6593	4.0984	4.6661	4.8644	4.0992	1.7536	1.7536		1.0868
C18	2.1369	1.5234	2.9667	2.7224	2.5743	2.9677	2.7207	2.5742	4.4094	4.5956	3.8288	4.5995	4.4029	3.8283	1.0861	1.0861	1.0868

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	108.075	H1	C2	C8	108.089
H1	C2	C18	108.532	C2	C5	H3	113.037
C2	C5	H4	109.133	C2	C5	C14	104.625
C2	C8	H6	113.020	C2	C8	H7	109.123
C2	C8	C11	104.681	C2	C18	H15	111.405
C2	C18	H16	111.405	C2	C18	H17	111.096
H3	C5	H4	106.940	H3	C5	C14	112.837
H4	C5	C14	110.259	C5	C2	C8	102.168
C5	C2	C18	114.790	C5	C14	C11	105.679
C5	C14	H12	111.879	C5	C14	H13	110.314
H6	C8	H7	106.926	H6	C8	C11	112.832
H7	C8	C11	110.250	C8	C2	C18	114.776
C8	C11	H9	110.370	C8	C11	H10	111.825
C8	C11	C14	105.698	H9	C11	H10	106.477
H9	C11	C14	110.319	H10	C11	C14	112.213
C11	C14	H12	112.244	C11	C14	H13	110.299
H12	C14	H13	106.486	H15	C18	H16	107.501
H15	C18	H17	107.619	H16	C18	H17	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	H	0.195	-0.073	-0.033
2	C	-0.232	0.385	0.390
3	H	0.211	-0.017	0.011
4	H	0.202	-0.001	0.036
5	C	-0.405	-0.039	-0.106
6	H	0.211	-0.019	0.011
7	H	0.202	-0.003	0.036
8	C	-0.406	-0.036	-0.106
9	H	0.211	-0.008	0.022
10	H	0.213	-0.002	0.028
11	C	-0.419	-0.000	-0.065
12	H	0.213	0.000	0.027
13	H	0.211	-0.005	0.021
14	C	-0.420	-0.010	-0.064
15	H	0.207	0.084	0.140
16	H	0.207	0.084	0.140
17	H	0.200	0.082	0.139
18	C	-0.601	-0.421	-0.626

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

	x	y	z	Total
	-0.023	-0.000	-0.079	0.082
CHELPG
AIM
ESP	-0.028	-0.000	-0.051	0.058

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.606	-0.000	-0.285
y	-0.000	-40.922	-0.001
z	-0.285	-0.001	-39.720

Traceless
	x	y	z
x	-1.285	-0.000	-0.285
y	-0.000	-0.259	-0.001
z	-0.285	-0.001	1.543

Polar
3z²-r²	3.086
x²-y²	-0.684
xy	-0.000
xz	-0.285
yz	-0.001

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

	x	y	z
x	10.013	0.000	0.023
y	0.000	9.188	0.000
z	0.023	0.000	8.361

<r²> (average value of r²) Å²

<r²>	178.941
(<r²>)^1/2	13.377

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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