CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-234.452177
Energy at 298.15K	-234.465968
Nuclear repulsion energy	252.598368

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3021	60.39
2	A	3138	3003	11.78
3	A	3137	3001	16.17
4	A	3132	2997	24.81
5	A	3126	2990	19.32
6	A	3125	2990	26.84
7	A	3100	2966	34.27
8	A	3088	2954	15.52
9	A	3074	2941	45.12
10	A	3063	2931	16.78
11	A	3054	2922	19.53
12	A	3054	2921	2.00
13	A	1562	1494	7.98
14	A	1560	1492	6.88
15	A	1553	1486	4.77
16	A	1537	1471	4.04
17	A	1537	1470	8.03
18	A	1525	1459	1.28
19	A	1453	1390	7.96
20	A	1396	1335	3.07
21	A	1369	1310	0.06
22	A	1357	1299	1.33
23	A	1355	1296	0.88
24	A	1345	1287	2.08
25	A	1335	1277	0.01
26	A	1293	1237	0.77
27	A	1276	1221	0.22
28	A	1229	1176	0.82
29	A	1224	1171	0.44
30	A	1170	1120	3.87
31	A	1116	1068	0.29
32	A	1069	1022	2.50
33	A	1030	986	0.55
34	A	1012	968	4.82
35	A	1000	957	0.55
36	A	947	906	0.14
37	A	922	883	0.52
38	A	892	853	2.68
39	A	867	829	1.64
40	A	828	792	0.48
41	A	763	730	1.70
42	A	630	603	0.71
43	A	534	510	0.75
44	A	422	404	0.26
45	A	304	291	0.15
46	A	239	229	0.00
47	A	182	174	0.02
48	A	49	46	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37563.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35936.7 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 B1B95/3-21G

A	B	C
0.20775	0.09763	0.07380

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.677	-0.002	-1.478
C2	0.755	-0.001	-0.382
H3	0.202	-2.139	-0.310
H4	0.169	-1.277	1.246
C5	-0.049	-1.191	0.174
H6	0.201	2.138	-0.317
H7	0.172	1.283	1.243
C8	-0.048	1.192	0.171
H9	-1.892	1.159	-0.994
H10	-2.172	1.188	0.753
C11	-1.529	0.783	-0.033
H12	-2.176	-1.192	0.743
H13	-1.884	-1.155	-1.001
C14	-1.529	-0.783	-0.036
H15	2.742	0.887	-0.332
H16	2.742	-0.887	-0.330
H17	2.286	0.001	1.139
C18	2.222	-0.000	0.045

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0983	2.4814	3.0504	2.1610	2.4806	3.0503	2.1613	2.8599	3.8083	2.7516	3.8060	2.8486	2.7482	2.5234	2.5233	3.0718	2.1689
C2	1.0983		2.2102	2.1508	1.5406	2.2101	2.1507	1.5407	2.9533	3.3562	2.4400	3.3578	2.9462	2.4387	2.1767	2.1767	2.1583	1.5276
H3	2.4814	2.2102		1.7789	1.0932	4.2771	3.7574	3.3750	3.9657	4.2225	3.4075	2.7672	2.4081	2.2158	3.9506	2.8318	3.3201	2.9632
H4	3.0504	2.1508	1.7789		1.0973	3.7561	2.5600	2.7019	3.8982	3.4346	2.9602	2.3992	3.0463	2.1841	3.7141	3.0427	2.4760	2.7001
C5	2.1610	1.5406	1.0932	1.0973		3.3746	2.7038	2.3834	3.2067	3.2405	2.4763	2.2017	2.1798	1.5497	3.5160	2.8521	2.7937	2.5673
H6	2.4806	2.2101	4.2771	3.7561	3.3746		1.7787	1.0932	2.4072	2.7703	2.2161	4.2263	3.9568	3.4060	2.8329	3.9511	3.3218	2.9642
H7	3.0503	2.1507	3.7574	2.5600	2.7038	1.7787		1.0973	3.0453	2.3962	2.1843	3.4477	3.8991	2.9655	3.0397	3.7128	2.4744	2.6983
C8	2.1613	1.5407	3.3750	2.7019	2.3834	1.0932	1.0973		2.1808	2.2013	1.5501	3.2462	3.2019	2.4769	2.8518	3.5159	2.7936	2.5672
H9	2.8599	2.9533	3.9657	3.8982	3.2067	2.4072	3.0453	2.1808		1.7687	1.0935	2.9367	2.3135	2.1950	4.6887	5.1087	4.8313	4.3978
H10	3.8083	3.3562	4.2225	3.4346	3.2405	2.7703	2.3962	2.2013	1.7687		1.0923	2.3801	2.9403	2.2177	5.0409	5.4425	4.6292	4.6057
C11	2.7516	2.4400	3.4075	2.9602	2.4763	2.2161	2.1843	1.5501	1.0935	1.0923		2.2181	2.1948	1.5655	4.2832	4.5960	4.0673	3.8327
H12	3.8060	3.3578	2.7672	2.3992	2.2017	4.2263	3.4477	3.2462	2.9367	2.3801	2.2181		1.7689	1.0923	5.4461	5.0426	4.6357	4.6094
H13	2.8486	2.9462	2.4081	3.0463	2.1798	3.9568	3.8991	3.2019	2.3135	2.9403	2.1948	1.7689		1.0936	5.1006	4.6823	4.8278	4.3915
C14	2.7482	2.4387	2.2158	2.1841	1.5497	3.4060	2.9655	2.4769	2.1950	2.2177	1.5655	1.0923	1.0936		4.5950	4.2822	4.0681	3.8322
H15	2.5234	2.1767	3.9506	3.7141	3.5160	2.8329	3.0397	2.8518	4.6887	5.0409	4.2832	5.4461	5.1006	4.5950		1.7739	1.7758	1.0947
H16	2.5233	2.1767	2.8318	3.0427	2.8521	3.9511	3.7128	3.5159	5.1087	5.4425	4.5960	5.0426	4.6823	4.2822	1.7739		1.7759	1.0947
H17	3.0718	2.1583	3.3201	2.4760	2.7937	3.3218	2.4744	2.7936	4.8313	4.6292	4.0673	4.6357	4.8278	4.0681	1.7758	1.7759		1.0960
C18	2.1689	1.5276	2.9632	2.7001	2.5673	2.9642	2.6983	2.5672	4.3978	4.6057	3.8327	4.6094	4.3915	3.8322	1.0947	1.0947	1.0960

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	108.789	H1	C2	C8	108.805
H1	C2	C18	110.297	C2	C5	H3	113.000
C2	C5	H4	108.060	C2	C5	C14	104.207
C2	C8	H6	112.987	C2	C8	H7	108.048
C2	C8	C11	104.265	C2	C18	H15	111.139
C2	C18	H16	111.139	C2	C18	H17	109.600
H3	C5	H4	108.602	H3	C5	C14	112.798
H4	C5	C14	110.026	C5	C2	C8	101.338
C5	C2	C18	113.593	C5	C14	C11	105.290
C5	C14	H12	111.711	C5	C14	H13	109.903
H6	C8	H7	108.587	H6	C8	C11	112.792
H7	C8	C11	110.017	C8	C2	C18	113.579
C8	C11	H9	109.957	C8	C11	H10	111.656
C8	C11	C14	105.308	H9	C11	H10	108.029
H9	C11	C14	110.010	H10	C11	C14	111.878
C11	C14	H12	111.907	C11	C14	H13	109.987
H12	C14	H13	108.035	H15	C18	H16	108.239
H15	C18	H17	108.316	H16	C18	H17	108.318

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.210
2	C	-0.275
3	H	0.204
4	H	0.204
5	C	-0.389
6	H	0.204
7	H	0.204
8	C	-0.389
9	H	0.211
10	H	0.208
11	C	-0.417
12	H	0.208
13	H	0.211
14	C	-0.417
15	H	0.203
16	H	0.203
17	H	0.197
18	C	-0.578

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

	x	y	z	Total
	0.014	-0.000	-0.054	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.061	0.000	-0.158
y	0.000	-39.768	-0.001
z	-0.158	-0.001	-39.004

Traceless
	x	y	z
x	-0.675	0.000	-0.158
y	0.000	-0.235	-0.001
z	-0.158	-0.001	0.910

Polar
3z²-r²	1.820
x²-y²	-0.293
xy	0.000
xz	-0.158
yz	-0.001

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

	x	y	z
x	9.369	0.000	-0.021
y	0.000	8.529	0.000
z	-0.021	0.000	7.836

<r²> (average value of r²) Å²

<r²>	178.562
(<r²>)^1/2	13.363

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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