CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-235.742221
Energy at 298.15K	-235.755899
Nuclear repulsion energy	253.703228

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	2998	82.83
2	A	3137	2995	29.24
3	A	3129	2988	30.36
4	A	3123	2981	9.76
5	A	3117	2976	5.53
6	A	3111	2970	41.89
7	A	3087	2948	46.63
8	A	3075	2936	20.41
9	A	3055	2917	75.31
10	A	3050	2912	12.13
11	A	3048	2910	21.96
12	A	3028	2891	7.16
13	A	1526	1457	0.97
14	A	1507	1439	9.80
15	A	1502	1434	2.00
16	A	1499	1431	2.09
17	A	1498	1431	1.84
18	A	1486	1419	0.06
19	A	1418	1354	3.39
20	A	1395	1332	0.60
21	A	1355	1294	1.72
22	A	1340	1280	0.02
23	A	1332	1272	0.01
24	A	1319	1260	1.76
25	A	1295	1237	0.06
26	A	1264	1207	0.19
27	A	1251	1195	0.73
28	A	1220	1165	0.30
29	A	1203	1149	0.39
30	A	1171	1118	0.74
31	A	1116	1066	0.01
32	A	1066	1017	0.16
33	A	1025	979	1.10
34	A	1005	960	2.65
35	A	975	931	1.01
36	A	932	890	0.01
37	A	927	885	0.07
38	A	907	866	0.87
39	A	864	825	1.36
40	A	819	782	0.32
41	A	757	723	0.95
42	A	617	589	0.47
43	A	526	502	0.60
44	A	418	399	0.13
45	A	297	284	0.04
46	A	234	224	0.00
47	A	181	172	0.02
48	A	35	34	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37191.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35510.8 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 B1B95/6-31G**

A	B	C
0.21038	0.09827	0.07426

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.682	-0.002	-1.458
C2	0.753	-0.001	-0.361
H3	0.198	-2.132	-0.313
H4	0.160	-1.302	1.240
C5	-0.055	-1.185	0.170
H6	0.197	2.131	-0.321
H7	0.164	1.307	1.236
C8	-0.055	1.185	0.167
H9	-1.894	1.156	-0.987
H10	-2.170	1.188	0.742
C11	-1.520	0.774	-0.033
H12	-2.174	-1.193	0.732
H13	-1.886	-1.152	-0.995
C14	-1.520	-0.775	-0.037
H15	2.739	0.882	-0.342
H16	2.739	-0.883	-0.340
H17	2.317	0.001	1.130
C18	2.218	-0.000	0.040

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0993	2.4664	3.0400	2.1435	2.4655	3.0398	2.1438	2.8631	3.7931	2.7357	3.7907	2.8515	2.7323	2.5020	2.5019	3.0621	2.1459
C2	1.0993		2.2034	2.1469	1.5293	2.2032	2.1467	1.5294	2.9559	3.3427	2.4245	3.3444	2.9486	2.4232	2.1731	2.1731	2.1614	1.5188
H3	2.4664	2.2034		1.7616	1.0933	4.2630	3.7721	3.3618	3.9548	4.2124	3.3881	2.7566	2.4023	2.2068	3.9426	2.8316	3.3358	2.9584
H4	3.0400	2.1469	1.7616		1.0972	3.7708	2.6087	2.7170	3.9011	3.4462	2.9588	2.3910	3.0342	2.1746	3.7313	3.0531	2.5226	2.7147
C5	2.1435	1.5293	1.0933	1.0972		3.3613	2.7189	2.3702	3.1937	3.2295	2.4550	2.1918	2.1710	1.5351	3.5131	2.8562	2.8208	2.5667
H6	2.4655	2.2032	4.2630	3.7708	3.3613		1.7614	1.0933	2.4014	2.7598	2.2071	4.2162	3.9457	3.3865	2.8325	3.9431	3.3373	2.9592
H7	3.0398	2.1467	3.7721	2.6087	2.7189	1.7614		1.0972	3.0330	2.3879	2.1748	3.4595	3.9019	2.9641	3.0500	3.7299	2.5208	2.7129
C8	2.1438	1.5294	3.3618	2.7170	2.3702	1.0933	1.0972		2.1721	2.1915	1.5355	3.2352	3.1888	2.4556	2.8559	3.5130	2.8206	2.5666
H9	2.8631	2.9559	3.9548	3.9011	3.1937	2.4014	3.0330	2.1721		1.7512	1.0934	2.9241	2.3072	2.1840	4.6858	5.1030	4.8531	4.3933
H10	3.7931	3.3427	4.2124	3.4462	3.2295	2.7598	2.3879	2.1915	1.7512		1.0924	2.3816	2.9279	2.2094	5.0361	5.4365	4.6575	4.5997
C11	2.7357	2.4245	3.3881	2.9588	2.4550	2.2071	2.1748	1.5355	1.0934	1.0924		2.2098	2.1837	1.5490	4.2720	4.5808	4.0841	3.8186
H12	3.7907	3.3444	2.7566	2.3910	2.1918	4.2162	3.4595	3.2352	2.9241	2.3816	2.2098		1.7513	1.0924	5.4402	5.0378	4.6643	4.6034
H13	2.8515	2.9486	2.4023	3.0342	2.1710	3.9457	3.9019	3.1888	2.3072	2.9279	2.1837	1.7513		1.0934	5.0947	4.6792	4.8496	4.3868
C14	2.7323	2.4232	2.2068	2.1746	1.5351	3.3865	2.9641	2.4556	2.1840	2.2094	1.5490	1.0924	1.0934		4.5799	4.2709	4.0850	3.8181
H15	2.5020	2.1731	3.9426	3.7313	3.5131	2.8325	3.0500	2.8559	4.6858	5.0361	4.2720	5.4402	5.0947	4.5799		1.7653	1.7669	1.0934
H16	2.5019	2.1731	2.8316	3.0531	2.8562	3.9431	3.7299	3.5130	5.1030	5.4365	4.5808	5.0378	4.6792	4.2709	1.7653		1.7669	1.0934
H17	3.0621	2.1614	3.3358	2.5226	2.8208	3.3373	2.5208	2.8206	4.8531	4.6575	4.0841	4.6643	4.8496	4.0850	1.7669	1.7669		1.0950
C18	2.1459	1.5188	2.9584	2.7147	2.5667	2.9592	2.7129	2.5666	4.3933	4.5997	3.8186	4.6034	4.3868	3.8181	1.0934	1.0934	1.0950

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	108.150	H1	C2	C8	108.167
H1	C2	C18	109.052	C2	C5	H3	113.262
C2	C5	H4	108.528	C2	C5	C14	104.511
C2	C8	H6	113.245	C2	C8	H7	108.515
C2	C8	C11	104.569	C2	C18	H15	111.556
C2	C18	H16	111.557	C2	C18	H17	110.518
H3	C5	H4	107.064	H3	C5	C14	113.125
H4	C5	C14	110.301	C5	C2	C8	101.595
C5	C2	C18	114.719	C5	C14	C11	105.505
C5	C14	H12	111.967	C5	C14	H13	110.237
H6	C8	H7	107.047	H6	C8	C11	113.121
H7	C8	C11	110.293	C8	C2	C18	114.703
C8	C11	H9	110.297	C8	C11	H10	111.911
C8	C11	C14	105.522	H9	C11	H10	106.488
H9	C11	C14	110.298	H10	C11	C14	112.386
C11	C14	H12	112.418	C11	C14	H13	110.274
H12	C14	H13	106.495	H15	C18	H16	107.663
H15	C18	H17	107.682	H16	C18	H17	107.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.110
2	C	-0.116
3	H	0.110
4	H	0.110
5	C	-0.214
6	H	0.110
7	H	0.110
8	C	-0.214
9	H	0.117
10	H	0.115
11	C	-0.233
12	H	0.115
13	H	0.117
14	C	-0.233
15	H	0.117
16	H	0.116
17	H	0.113
18	C	-0.349

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

	x	y	z	Total
	-0.012	-0.000	-0.071	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.979	-0.000	-0.182
y	-0.000	-39.619	-0.001
z	-0.182	-0.001	-38.767

Traceless
	x	y	z
x	-0.785	-0.000	-0.182
y	-0.000	-0.247	-0.001
z	-0.182	-0.001	1.032

Polar
3z²-r²	2.064
x²-y²	-0.359
xy	-0.000
xz	-0.182
yz	-0.001

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

	x	y	z
x	10.015	0.000	-0.005
y	0.000	9.104	0.000
z	-0.005	0.000	8.331

<r²> (average value of r²) Å²

<r²>	177.581
(<r²>)^1/2	13.326

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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