CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.951807
Energy at 298.15K	-235.965501
Nuclear repulsion energy	252.778062

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	2984	97.78
2	A	3074	2973	35.18
3	A	3070	2969	33.58
4	A	3066	2965	14.94
5	A	3062	2961	8.07
6	A	3054	2953	52.78
7	A	3042	2941	48.56
8	A	3029	2929	14.12
9	A	3014	2914	77.97
10	A	3007	2908	12.00
11	A	3003	2904	21.42
12	A	2975	2877	9.33
13	A	1522	1472	1.73
14	A	1504	1455	10.46
15	A	1499	1449	3.03
16	A	1498	1448	3.75
17	A	1498	1448	1.67
18	A	1490	1441	0.03
19	A	1413	1367	3.00
20	A	1386	1340	1.83
21	A	1348	1304	0.74
22	A	1334	1290	0.17
23	A	1329	1285	0.30
24	A	1318	1275	1.03
25	A	1304	1261	0.00
26	A	1264	1222	0.33
27	A	1245	1204	0.47
28	A	1213	1173	0.37
29	A	1204	1164	0.33
30	A	1153	1115	1.13
31	A	1097	1061	0.12
32	A	1042	1007	0.33
33	A	1015	982	0.57
34	A	992	960	2.15
35	A	981	949	0.31
36	A	929	898	0.00
37	A	912	882	0.46
38	A	885	856	1.08
39	A	849	821	0.69
40	A	815	788	0.14
41	A	756	731	0.47
42	A	631	610	0.17
43	A	530	513	0.39
44	A	426	412	0.14
45	A	304	294	0.03
46	A	230	222	0.00
47	A	176	170	0.00
48	A	32	31	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36801.8 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 35587.4 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.20833	0.09752	0.07348

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.705	-0.002	-1.458
C2	0.760	-0.001	-0.362
H3	0.189	-2.129	-0.353
H4	0.168	-1.341	1.218
C5	-0.055	-1.195	0.157
H6	0.187	2.128	-0.360
H7	0.172	1.346	1.214
C8	-0.054	1.196	0.154
H9	-1.920	1.159	-0.970
H10	-2.163	1.188	0.762
C11	-1.529	0.778	-0.025
H12	-2.167	-1.192	0.752
H13	-1.912	-1.155	-0.978
C14	-1.528	-0.779	-0.028
H15	2.749	0.881	-0.327
H16	2.749	-0.881	-0.325
H17	2.321	0.001	1.141
C18	2.227	-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		1.0971	2.4526	3.0406	2.1469	2.4517	3.0404	2.1472	2.9117	3.8172	2.7668	3.8150	2.9004	2.7635	2.4967	2.4965	3.0609	2.1439
C2	1.0971		2.2041	2.1552	1.5363	2.2040	2.1552	1.5364	2.9821	3.3493	2.4409	3.3511	2.9750	2.4396	2.1756	2.1756	2.1679	1.5245
H3	2.4526	2.2041		1.7577	1.0912	4.2572	3.8123	3.3723	3.9545	4.2160	3.3930	2.7656	2.3991	2.2084	3.9513	2.8480	3.3643	2.9750
H4	3.0406	2.1552	1.7577		1.0947	3.8109	2.6870	2.7601	3.9238	3.4695	2.9862	2.3865	3.0311	2.1791	3.7390	3.0415	2.5381	2.7190
C5	2.1469	1.5363	1.0912	1.0947		3.3718	2.7621	2.3912	3.2076	3.2388	2.4702	2.1949	2.1771	1.5424	3.5216	2.8616	2.8366	2.5775
H6	2.4517	2.2040	4.2572	3.8109	3.3718		1.7576	1.0912	2.3983	2.7688	2.2087	4.2195	3.9453	3.3913	2.8491	3.9519	3.3660	2.9760
H7	3.0404	2.1552	3.8123	2.6870	2.7621	1.7576		1.0947	3.0298	2.3836	2.1794	3.4828	3.9246	2.9915	3.0384	3.7378	2.5365	2.7172
C8	2.1472	1.5364	3.3723	2.7601	2.3912	1.0912	1.0947		2.1780	2.1946	1.5428	3.2445	3.2028	2.4708	2.8613	3.5215	2.8365	2.5774
H9	2.9117	2.9821	3.9545	3.9238	3.2076	2.3983	3.0298	2.1780		1.7486	1.0910	2.9244	2.3133	2.1893	4.7208	5.1355	4.8768	4.4250
H10	3.8172	3.3493	4.2160	3.4695	3.2388	2.7688	2.3836	2.1946	1.7486		1.0901	2.3800	2.9282	2.2121	5.0403	5.4393	4.6541	4.6024
C11	2.7668	2.4409	3.3930	2.9862	2.4702	2.2087	2.1794	1.5428	1.0910	1.0901		2.2125	2.1890	1.5572	4.2893	4.5980	4.0972	3.8360
H12	3.8150	3.3511	2.7656	2.3865	2.1949	4.2195	3.4828	3.2445	2.9244	2.3800	2.2125		1.7487	1.0901	5.4431	5.0421	4.6609	4.6062
H13	2.9004	2.9750	2.3991	3.0311	2.1771	3.9453	3.9246	3.2028	2.3133	2.9282	2.1890	1.7487		1.0910	5.1274	4.7145	4.8735	4.4188
C14	2.7635	2.4396	2.2084	2.1791	1.5424	3.3913	2.9915	2.4708	2.1893	2.2121	1.5572	1.0901	1.0910		4.5972	4.2884	4.0981	3.8355
H15	2.4967	2.1756	3.9513	3.7390	3.5216	2.8491	3.0384	2.8613	4.7208	5.0403	4.2893	5.4431	5.1274	4.5972		1.7619	1.7641	1.0918
H16	2.4965	2.1756	2.8480	3.0415	2.8616	3.9519	3.7378	3.5215	5.1355	5.4393	4.5980	5.0421	4.7145	4.2884	1.7619		1.7641	1.0918
H17	3.0609	2.1679	3.3643	2.5381	2.8366	3.3660	2.5365	2.8365	4.8768	4.6541	4.0972	4.6609	4.8735	4.0981	1.7641	1.7641		1.0929
C18	2.1439	1.5245	2.9750	2.7190	2.5775	2.9760	2.7172	2.5774	4.4250	4.6024	3.8360	4.6062	4.4188	3.8355	1.0918	1.0918	1.0929

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	108.067	H1	C2	C8	108.083
H1	C2	C18	108.634	C2	C5	H3	112.947
C2	C5	H4	108.848	C2	C5	C14	104.824
C2	C8	H6	112.930	C2	C8	H7	108.837
C2	C8	C11	104.878	C2	C18	H15	111.454
C2	C18	H16	111.454	C2	C18	H17	110.766
H3	C5	H4	107.052	H3	C5	C14	112.854
H4	C5	C14	110.292	C5	C2	C8	102.199
C5	C2	C18	114.729	C5	C14	C11	105.676
C5	C14	H12	111.830	C5	C14	H13	110.343
H6	C8	H7	107.039	H6	C8	C11	112.848
H7	C8	C11	110.284	C8	C2	C18	114.714
C8	C11	H9	110.397	C8	C11	H10	111.778
C8	C11	C14	105.693	H9	C11	H10	106.587
H9	C11	C14	110.286	H10	C11	C14	112.160
C11	C14	H12	112.190	C11	C14	H13	110.264
H12	C14	H13	106.594	H15	C18	H16	107.590
H15	C18	H17	107.697	H16	C18	H17	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	H	0.130
2	C	-0.216
3	H	0.128
4	H	0.147
5	C	-0.225
6	H	0.129
7	H	0.147
8	C	-0.227
9	H	0.154
10	H	0.140
11	C	-0.298
12	H	0.140
13	H	0.155
14	C	-0.299
15	H	0.132
16	H	0.132
17	H	0.147
18	C	-0.418

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

	x	y	z	Total
	-0.008	-0.001	-0.099	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.892	0.000	0.069
y	0.000	10.658	0.000
z	0.069	0.000	9.335

<r²> (average value of r²) Å²

<r²>	179.721
(<r²>)^1/2	13.406

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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