CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.717934
Energy at 298.15K	-235.731689
HF Energy	-235.378252
Nuclear repulsion energy	253.405533

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	2995	89.94
2	A	3110	2984	32.61
3	A	3106	2980	35.53
4	A	3102	2977	9.89
5	A	3097	2971	6.22
6	A	3090	2965	49.67
7	A	3074	2949	47.21
8	A	3061	2937	17.28
9	A	3043	2919	76.14
10	A	3037	2914	10.79
11	A	3034	2911	21.48
12	A	3011	2889	8.31
13	A	1532	1470	1.47
14	A	1515	1453	10.03
15	A	1509	1448	2.66
16	A	1508	1446	2.83
17	A	1507	1446	1.68
18	A	1497	1437	0.11
19	A	1421	1364	3.50
20	A	1397	1340	1.47
21	A	1358	1303	0.78
22	A	1344	1289	0.09
23	A	1337	1283	0.14
24	A	1329	1275	1.25
25	A	1311	1258	0.00
26	A	1274	1222	0.34
27	A	1255	1204	0.44
28	A	1223	1174	0.37
29	A	1212	1163	0.29
30	A	1167	1120	0.97
31	A	1112	1067	0.05
32	A	1054	1011	0.25
33	A	1025	984	0.67
34	A	1003	962	2.13
35	A	985	945	0.48
36	A	937	899	0.01
37	A	922	885	0.45
38	A	896	860	1.02
39	A	860	825	0.75
40	A	822	789	0.12
41	A	762	731	0.46
42	A	630	605	0.19
43	A	533	511	0.38
44	A	429	411	0.12
45	A	303	291	0.03
46	A	235	225	0.00
47	A	180	173	0.00
48	A	33	32	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37153.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35644.7 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 B2PLYP/cc-pVTZ

A	B	C
0.20945	0.09803	0.07394

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.694	-0.002	-1.457
C2	0.755	-0.001	-0.364
H3	0.193	-2.126	-0.337
H4	0.167	-1.321	1.226
C5	-0.054	-1.190	0.163
H6	0.192	2.125	-0.344
H7	0.170	1.327	1.221
C8	-0.053	1.190	0.160
H9	-1.906	1.156	-0.975
H10	-2.161	1.185	0.754
C11	-1.524	0.777	-0.028
H12	-2.165	-1.190	0.744
H13	-1.898	-1.152	-0.984
C14	-1.523	-0.777	-0.032
H15	2.738	0.880	-0.332
H16	2.738	-0.881	-0.330
H17	2.312	0.001	1.135
C18	2.219	-0.000	0.048

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0954	2.4530	3.0356	2.1432	2.4521	3.0354	2.1435	2.8859	3.8008	2.7502	3.7985	2.8743	2.7467	2.4948	2.4946	3.0560	2.1427
C2	1.0954		2.1989	2.1485	1.5315	2.1987	2.1484	1.5316	2.9651	3.3406	2.4309	3.3424	2.9579	2.4296	2.1698	2.1698	2.1607	1.5203
H3	2.4530	2.1989		1.7578	1.0897	4.2509	3.7882	3.3626	3.9477	4.2067	3.3865	2.7583	2.3960	2.2043	3.9388	2.8331	3.3438	2.9617
H4	3.0356	2.1485	1.7578		1.0933	3.7868	2.6478	2.7372	3.9082	3.4529	2.9714	2.3851	3.0284	2.1753	3.7262	3.0375	2.5216	2.7100
C5	2.1432	1.5315	1.0897	1.0933		3.3621	2.7392	2.3802	3.1980	3.2297	2.4625	2.1904	2.1719	1.5386	3.5104	2.8516	2.8212	2.5676
H6	2.4521	2.1987	4.2509	3.7868	3.3621		1.7576	1.0897	2.3951	2.7615	2.2046	4.2104	3.9383	3.3848	2.8341	3.9393	3.3455	2.9626
H7	3.0354	2.1484	3.7882	2.6478	2.7392	1.7576		1.0933	3.0272	2.3821	2.1756	3.4665	3.9091	2.9768	3.0344	3.7250	2.5200	2.7082
C8	2.1435	1.5316	3.3626	2.7372	2.3802	1.0897	1.0933		2.1729	2.1901	1.5390	3.2354	3.1931	2.4631	2.8513	3.5104	2.8210	2.5675
H9	2.8859	2.9651	3.9477	3.9082	3.1980	2.3951	3.0272	2.1729		1.7480	1.0894	2.9196	2.3075	2.1844	4.6961	5.1117	4.8553	4.4039
H10	3.8008	3.3406	4.2067	3.4529	3.2297	2.7615	2.3821	2.1901	1.7480		1.0885	2.3748	2.9235	2.2074	5.0275	5.4265	4.6427	4.5922
C11	2.7502	2.4309	3.3865	2.9714	2.4625	2.2046	2.1756	1.5390	1.0894	1.0885		2.2078	2.1842	1.5534	4.2737	4.5826	4.0822	3.8229
H12	3.7985	3.3424	2.7583	2.3851	2.1904	4.2104	3.4665	3.2354	2.9196	2.3748	2.2078		1.7482	1.0885	5.4303	5.0293	4.6495	4.5960
H13	2.8743	2.9579	2.3960	3.0284	2.1719	3.9383	3.9091	3.1931	2.3075	2.9235	2.1842	1.7482		1.0895	5.1034	4.6897	4.8518	4.3975
C14	2.7467	2.4296	2.2043	2.1753	1.5386	3.3848	2.9768	2.4631	2.1844	2.2074	1.5534	1.0885	1.0895		4.5817	4.2727	4.0831	3.8224
H15	2.4948	2.1698	3.9388	3.7262	3.5104	2.8341	3.0344	2.8513	4.6961	5.0275	4.2737	5.4303	5.1034	4.5817		1.7612	1.7628	1.0903
H16	2.4946	2.1698	2.8331	3.0375	2.8516	3.9393	3.7250	3.5104	5.1117	5.4265	4.5826	5.0293	4.6897	4.2727	1.7612		1.7629	1.0903
H17	3.0560	2.1607	3.3438	2.5216	2.8212	3.3455	2.5200	2.8210	4.8553	4.6427	4.0822	4.6495	4.8518	4.0831	1.7628	1.7629		1.0914
C18	2.1427	1.5203	2.9617	2.7100	2.5676	2.9626	2.7082	2.5675	4.4039	4.5922	3.8229	4.5960	4.3975	3.8224	1.0903	1.0903	1.0914

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	108.195	H1	C2	C8	108.212
H1	C2	C18	108.926	C2	C5	H3	112.959
C2	C5	H4	108.723	C2	C5	C14	104.624
C2	C8	H6	112.942	C2	C8	H7	108.712
C2	C8	C11	104.680	C2	C18	H15	111.375
C2	C18	H16	111.375	C2	C18	H17	110.576
H3	C5	H4	107.269	H3	C5	C14	112.889
H4	C5	C14	110.339	C5	C2	C8	101.979
C5	C2	C18	114.566	C5	C14	C11	105.575
C5	C14	H12	111.830	C5	C14	H13	110.294
H6	C8	H7	107.254	H6	C8	C11	112.884
H7	C8	C11	110.331	C8	C2	C18	114.550
C8	C11	H9	110.348	C8	C11	H10	111.778
C8	C11	C14	105.593	H9	C11	H10	106.762
H9	C11	C14	110.260	H10	C11	C14	112.153
C11	C14	H12	112.184	C11	C14	H13	110.238
H12	C14	H13	106.771	H15	C18	H16	107.744
H15	C18	H17	107.804	H16	C18	H17	107.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.087
2	C	-0.029
3	H	0.097
4	H	0.079
5	C	-0.180
6	H	0.097
7	H	0.079
8	C	-0.181
9	H	0.095
10	H	0.100
11	C	-0.205
12	H	0.100
13	H	0.095
14	C	-0.206
15	H	0.098
16	H	0.098
17	H	0.088
18	C	-0.314

Electric dipole moments

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	11.343	0.000	0.042
y	0.000	10.219	0.000
z	0.042	0.000	9.088

<r²> (average value of r²) Å²

<r²>	178.745
(<r²>)^1/2	13.370

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

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

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