CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-235.731074
Energy at 298.15K	-235.744536
Nuclear repulsion energy	249.964538

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3021	3005	120.36
2	A	3013	2997	41.35
3	A	3009	2993	36.09
4	A	3002	2986	15.76
5	A	2998	2982	7.27
6	A	2990	2974	59.63
7	A	2976	2961	61.53
8	A	2964	2949	20.19
9	A	2950	2934	91.84
10	A	2942	2927	20.49
11	A	2938	2922	29.30
12	A	2909	2893	14.92
13	A	1484	1476	1.25
14	A	1468	1460	10.37
15	A	1463	1455	3.67
16	A	1460	1452	1.31
17	A	1460	1452	1.33
18	A	1451	1443	0.00
19	A	1377	1369	2.22
20	A	1342	1335	1.41
21	A	1307	1300	1.91
22	A	1293	1286	0.00
23	A	1287	1280	0.62
24	A	1281	1274	1.83
25	A	1260	1254	0.00
26	A	1224	1217	0.26
27	A	1207	1200	0.64
28	A	1174	1168	0.33
29	A	1166	1160	0.37
30	A	1112	1106	1.17
31	A	1060	1054	0.22
32	A	1009	1004	0.53
33	A	981	975	0.47
34	A	961	956	2.30
35	A	953	948	0.01
36	A	901	896	0.01
37	A	882	877	0.62
38	A	853	848	1.19
39	A	818	814	0.68
40	A	790	786	0.12
41	A	736	732	0.56
42	A	610	607	0.23
43	A	512	510	0.44
44	A	416	414	0.11
45	A	295	293	0.02
46	A	225	224	0.00
47	A	170	169	0.01
48	A	21	21	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35859.4 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 35669.4 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 BLYP/6-31+G**

A	B	C
0.20377	0.09531	0.07180

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.717	-0.003	-1.472
C2	0.769	-0.001	-0.364
H3	0.191	-2.152	-0.359
H4	0.168	-1.360	1.231
C5	-0.056	-1.209	0.158
H6	0.189	2.150	-0.369
H7	0.173	1.367	1.225
C8	-0.056	1.210	0.154
H9	-1.944	1.172	-0.979
H10	-2.186	1.200	0.773
C11	-1.547	0.787	-0.024
H12	-2.192	-1.206	0.760
H13	-1.934	-1.167	-0.989
C14	-1.546	-0.788	-0.029
H15	2.780	0.890	-0.332
H16	2.780	-0.891	-0.329
H17	2.352	0.002	1.154
C18	2.253	-0.000	0.053

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1091	2.4764	3.0731	2.1695	2.4752	3.0729	2.1699	2.9502	3.8612	2.8000	3.8583	2.9354	2.7957	2.5200	2.5199	3.0927	2.1644
C2	1.1091		2.2276	2.1794	1.5535	2.2274	2.1794	1.5537	3.0195	3.3864	2.4697	3.3888	3.0103	2.4681	2.1987	2.1987	2.1923	1.5407
H3	2.4764	2.2276		1.7766	1.1031	4.3015	3.8588	3.4094	3.9986	4.2619	3.4304	2.7966	2.4252	2.2326	3.9942	2.8797	3.4055	3.0087
H4	3.0731	2.1794	1.7766		1.1066	3.8568	2.7262	2.7948	3.9690	3.5077	3.0207	2.4114	3.0637	2.2027	3.7840	3.0774	2.5742	2.7529
C5	2.1695	1.5535	1.1031	1.1066		3.4086	2.7975	2.4187	3.2443	3.2738	2.4979	2.2187	2.2010	1.5592	3.5616	2.8946	2.8733	2.6082
H6	2.4752	2.2274	4.3015	3.8568	3.4086		1.7763	1.1031	2.4240	2.8009	2.2329	4.2666	3.9865	3.4282	2.8813	3.9950	3.4077	3.0100
H7	3.0729	2.1794	3.8588	2.7262	2.7975	1.7763		1.1066	3.0620	2.4078	2.2030	3.5254	3.9702	3.0278	3.0735	3.7824	2.5721	2.7507
C8	2.1699	1.5537	3.4094	2.7948	2.4187	1.1031	1.1066		2.2023	2.2184	1.5597	3.2813	3.2380	2.4987	2.8944	3.5616	2.8732	2.6081
H9	2.9502	3.0195	3.9986	3.9690	3.2443	2.4240	3.0620	2.2023		1.7680	1.1030	2.9564	2.3392	2.2140	4.7762	5.1954	4.9368	4.4780
H10	3.8612	3.3864	4.2619	3.5077	3.2738	2.8009	2.4078	2.2184	1.7680		1.1021	2.4064	2.9614	2.2369	5.0965	5.4993	4.7089	4.6540
C11	2.8000	2.4697	3.4304	3.0207	2.4979	2.2329	2.2030	1.5597	1.1030	1.1021		2.2374	2.2137	1.5750	4.3382	4.6501	4.1475	3.8807
H12	3.8583	3.3888	2.7966	2.4114	2.2187	4.2666	3.5254	3.2813	2.9564	2.4064	2.2374		1.7682	1.1021	5.5044	5.0987	4.7178	4.6589
H13	2.9354	3.0103	2.4252	3.0637	2.2010	3.9865	3.9702	3.2380	2.3392	2.9614	2.2137	1.7682		1.1031	5.1849	4.7678	4.9324	4.4698
C14	2.7957	2.4681	2.2326	2.2027	1.5592	3.4282	3.0278	2.4987	2.2140	2.2369	1.5750	1.1021	1.1031		4.6490	4.3368	4.1488	3.8800
H15	2.5200	2.1987	3.9942	3.7840	3.5616	2.8813	3.0735	2.8944	4.7762	5.0965	4.3382	5.5044	5.1849	4.6490		1.7807	1.7827	1.1035
H16	2.5199	2.1987	2.8797	3.0774	2.8946	3.9950	3.7824	3.5616	5.1954	5.4993	4.6501	5.0987	4.7678	4.3368	1.7807		1.7827	1.1035
H17	3.0927	2.1923	3.4055	2.5742	2.8733	3.4077	2.5721	2.8732	4.9368	4.7089	4.1475	4.7178	4.9324	4.1488	1.7827	1.7827		1.1047
C18	2.1644	1.5407	3.0087	2.7529	2.6082	3.0100	2.7507	2.6081	4.4780	4.6540	3.8807	4.6589	4.4698	3.8800	1.1035	1.1035	1.1047

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	107.972	H1	C2	C8	107.990
H1	C2	C18	108.431	C2	C5	H3	112.868
C2	C5	H4	108.869	C2	C5	C14	104.916
C2	C8	H6	112.843	C2	C8	H7	108.857
C2	C8	C11	104.983	C2	C18	H15	111.439
C2	C18	H16	111.438	C2	C18	H17	110.857
H3	C5	H4	107.023	H3	C5	C14	112.861
H4	C5	C14	110.282	C5	C2	C8	102.235
C5	C2	C18	114.902	C5	C14	C11	105.683
C5	C14	H12	111.816	C5	C14	H13	110.357
H6	C8	H7	107.005	H6	C8	C11	112.853
H7	C8	C11	110.278	C8	C2	C18	114.886
C8	C11	H9	110.424	C8	C11	H10	111.752
C8	C11	C14	105.707	H9	C11	H10	106.599
H9	C11	C14	110.280	H10	C11	C14	112.138
C11	C14	H12	112.179	C11	C14	H13	110.254
H12	C14	H13	106.610	H15	C18	H16	107.581
H15	C18	H17	107.669	H16	C18	H17	107.673

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.123
2	C	0.278
3	H	0.131
4	H	0.134
5	C	-0.372
6	H	0.131
7	H	0.134
8	C	-0.373
9	H	0.138
10	H	0.134
11	C	-0.274
12	H	0.134
13	H	0.138
14	C	-0.275
15	H	0.139
16	H	0.139
17	H	0.140
18	C	-0.601

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

	x	y	z	Total
	-0.013	-0.001	-0.100	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.045	-0.000	-0.283
y	-0.000	-41.572	-0.001
z	-0.283	-0.001	-40.376

Traceless
	x	y	z
x	-1.071	-0.000	-0.283
y	-0.000	-0.361	-0.001
z	-0.283	-0.001	1.432

Polar
3z²-r²	2.865
x²-y²	-0.473
xy	-0.000
xz	-0.283
yz	-0.001

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>	183.659
(<r²>)^1/2	13.552

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

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