CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-234.523157
Energy at 298.15K	-234.536940
Nuclear repulsion energy	251.788904

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3016	64.54
2	A	3124	2997	11.52
3	A	3122	2996	20.11
4	A	3116	2990	25.79
5	A	3112	2986	15.69
6	A	3109	2983	25.93
7	A	3087	2962	33.80
8	A	3074	2950	16.71
9	A	3063	2938	44.41
10	A	3054	2930	18.94
11	A	3043	2919	20.85
12	A	3041	2918	2.48
13	A	1563	1500	5.45
14	A	1560	1497	9.22
15	A	1554	1490	4.97
16	A	1540	1477	7.06
17	A	1539	1476	4.25
18	A	1528	1466	1.05
19	A	1453	1394	7.70
20	A	1398	1341	3.07
21	A	1372	1316	0.08
22	A	1360	1304	1.40
23	A	1357	1302	0.60
24	A	1348	1293	2.43
25	A	1337	1283	0.01
26	A	1294	1242	0.73
27	A	1277	1226	0.26
28	A	1232	1182	0.80
29	A	1227	1177	0.40
30	A	1169	1122	4.24
31	A	1114	1068	0.29
32	A	1071	1027	2.65
33	A	1027	985	0.43
34	A	1012	971	5.30
35	A	1004	963	0.03
36	A	948	910	0.22
37	A	920	883	0.50
38	A	889	853	2.85
39	A	863	828	1.59
40	A	827	794	0.51
41	A	764	733	1.82
42	A	639	613	0.72
43	A	538	516	0.89
44	A	429	412	0.41
45	A	307	295	0.18
46	A	237	228	0.00
47	A	182	174	0.03
48	A	47	45	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37506.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35983.5 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 B3PW91/3-21G*

A	B	C
0.20625	0.09701	0.07321

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.692	-0.002	-1.478
C2	0.760	-0.001	-0.380
H3	0.197	-2.141	-0.335
H4	0.172	-1.306	1.237
C5	-0.050	-1.198	0.166
H6	0.195	2.139	-0.344
H7	0.176	1.312	1.233
C8	-0.049	1.199	0.163
H9	-1.910	1.161	-0.986
H10	-2.171	1.189	0.766
C11	-1.535	0.785	-0.028
H12	-2.176	-1.195	0.755
H13	-1.901	-1.157	-0.995
C14	-1.534	-0.785	-0.032
H15	2.751	0.888	-0.326
H16	2.751	-0.889	-0.324
H17	2.297	0.001	1.148
C18	2.229	-0.000	0.052

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1007	2.4750	3.0568	2.1643	2.4741	3.0566	2.1646	2.8927	3.8281	2.7716	3.8255	2.8798	2.7678	2.5224	2.5222	3.0778	2.1691
C2	1.1007		2.2137	2.1594	1.5452	2.2136	2.1594	1.5453	2.9742	3.3642	2.4506	3.3661	2.9661	2.4491	2.1815	2.1815	2.1669	1.5315
H3	2.4750	2.2137		1.7810	1.0958	4.2805	3.7921	3.3859	3.9709	4.2319	3.4135	2.7773	2.4095	2.2196	3.9624	2.8450	3.3465	2.9773
H4	3.0568	2.1594	1.7810		1.0993	3.7905	2.6172	2.7343	3.9195	3.4544	2.9801	2.3990	3.0501	2.1888	3.7294	3.0436	2.4960	2.7096
C5	2.1643	1.5452	1.0958	1.0993		3.3853	2.7366	2.3974	3.2181	3.2495	2.4849	2.2061	2.1858	1.5534	3.5272	2.8604	2.8122	2.5773
H6	2.4741	2.2136	4.2805	3.7905	3.3853		1.7808	1.0958	2.4084	2.7810	2.2199	4.2361	3.9605	3.4117	2.8463	3.9631	3.3485	2.9785
H7	3.0566	2.1594	3.7921	2.6172	2.7366	1.7808		1.0992	3.0488	2.3957	2.1891	3.4696	3.9205	2.9862	3.0401	3.7280	2.4942	2.7076
C8	2.1646	1.5453	3.3859	2.7343	2.3974	1.0958	1.0992		2.1870	2.2058	1.5538	3.2561	3.2126	2.4856	2.8600	3.5271	2.8122	2.5771
H9	2.8927	2.9742	3.9709	3.9195	3.2181	2.4084	3.0488	2.1870		1.7718	1.0959	2.9417	2.3185	2.2002	4.7160	5.1355	4.8574	4.4226
H10	3.8281	3.3642	4.2319	3.4544	3.2495	2.7810	2.3957	2.2058	1.7718		1.0949	2.3837	2.9459	2.2224	5.0510	5.4530	4.6382	4.6135
C11	2.7716	2.4506	3.4135	2.9801	2.4849	2.2199	2.1891	1.5538	1.0959	1.0949		2.2229	2.1999	1.5696	4.2978	4.6108	4.0834	3.8457
H12	3.8255	3.3661	2.7773	2.3990	2.2061	4.2361	3.4696	3.2561	2.9417	2.3837	2.2229		1.7719	1.0949	5.4573	5.0530	4.6459	4.6178
H13	2.8798	2.9661	2.4095	3.0501	2.1858	3.9605	3.9205	3.2126	2.3185	2.9459	2.1999	1.7719		1.0960	5.1263	4.7087	4.8535	4.4155
C14	2.7678	2.4491	2.2196	2.1888	1.5534	3.4117	2.9862	2.4856	2.2002	2.2224	1.5696	1.0949	1.0960		4.6098	4.2966	4.0844	3.8451
H15	2.5224	2.1815	3.9624	3.7294	3.5272	2.8463	3.0401	2.8600	4.7160	5.0510	4.2978	5.4573	5.1263	4.6098		1.7769	1.7791	1.0973
H16	2.5222	2.1815	2.8450	3.0436	2.8604	3.9631	3.7280	3.5271	5.1355	5.4530	4.6108	5.0530	4.7087	4.2966	1.7769		1.7791	1.0972
H17	3.0778	2.1669	3.3465	2.4960	2.8122	3.3485	2.4942	2.8122	4.8574	4.6382	4.0834	4.6459	4.8535	4.0844	1.7791	1.7791		1.0982
C18	2.1691	1.5315	2.9773	2.7096	2.5773	2.9785	2.7076	2.5771	4.4226	4.6135	3.8457	4.6178	4.4155	3.8451	1.0973	1.0972	1.0982

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	108.602	H1	C2	C8	108.617
H1	C2	C18	109.904	C2	C5	H3	112.796
C2	C5	H4	108.309	C2	C5	C14	104.444
C2	C8	H6	112.779	C2	C8	H7	108.296
C2	C8	C11	104.507	C2	C18	H15	111.096
C2	C18	H16	111.095	C2	C18	H17	109.886
H3	C5	H4	108.460	H3	C5	C14	112.687
H4	C5	C14	110.027	C5	C2	C8	101.741
C5	C2	C18	113.791	C5	C14	C11	105.440
C5	C14	H12	111.655	C5	C14	H13	109.986
H6	C8	H7	108.442	H6	C8	C11	112.681
H7	C8	C11	110.019	C8	C2	C18	113.776
C8	C11	H9	110.046	C8	C11	H10	111.594
C8	C11	C14	105.461	H9	C11	H10	107.943
H9	C11	C14	109.991	H10	C11	C14	111.809
C11	C14	H12	111.844	C11	C14	H13	109.965
H12	C14	H13	107.951	H15	C18	H16	108.137
H15	C18	H17	108.264	H16	C18	H17	108.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	H	0.212
2	C	-0.266
3	H	0.206
4	H	0.207
5	C	-0.397
6	H	0.206
7	H	0.207
8	C	-0.397
9	H	0.213
10	H	0.211
11	C	-0.424
12	H	0.211
13	H	0.213
14	C	-0.424
15	H	0.207
16	H	0.207
17	H	0.202
18	C	-0.597

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

	x	y	z	Total
	0.013	0.000	-0.049	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.088	0.000	-0.145
y	0.000	-39.799	-0.000
z	-0.145	-0.000	-38.981

Traceless
	x	y	z
x	-0.698	0.000	-0.145
y	0.000	-0.265	-0.000
z	-0.145	-0.000	0.962

Polar
3z²-r²	1.925
x²-y²	-0.289
xy	0.000
xz	-0.145
yz	-0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	179.705
(<r²>)^1/2	13.405

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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