CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-235.958587
Energy at 298.15K	-235.972296
Nuclear repulsion energy	252.850120

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2987	102.89
2	A	3078	2975	36.71
3	A	3075	2972	34.71
4	A	3071	2969	13.62
5	A	3067	2965	9.18
6	A	3060	2957	54.19
7	A	3048	2946	49.31
8	A	3035	2934	13.46
9	A	3019	2918	78.06
10	A	3013	2912	9.95
11	A	3009	2908	20.89
12	A	2982	2882	9.06
13	A	1522	1472	1.52
14	A	1504	1454	9.87
15	A	1499	1449	2.35
16	A	1498	1448	1.47
17	A	1498	1448	3.35
18	A	1490	1440	0.01
19	A	1416	1368	3.20
20	A	1390	1344	1.66
21	A	1352	1307	0.80
22	A	1337	1293	0.17
23	A	1333	1288	0.31
24	A	1321	1277	0.99
25	A	1307	1263	0.00
26	A	1267	1225	0.31
27	A	1247	1206	0.49
28	A	1216	1176	0.36
29	A	1207	1166	0.27
30	A	1156	1118	1.18
31	A	1099	1063	0.10
32	A	1044	1009	0.36
33	A	1017	983	0.54
34	A	994	961	2.17
35	A	983	951	0.31
36	A	931	900	0.00
37	A	914	883	0.40
38	A	886	857	1.06
39	A	850	822	0.74
40	A	816	789	0.15
41	A	758	732	0.54
42	A	632	611	0.20
43	A	531	513	0.46
44	A	426	412	0.17
45	A	304	293	0.03
46	A	229	222	0.00
47	A	176	170	0.00
48	A	32	31	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36864.0 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 35632.8 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/cc-pVTZ

A	B	C
0.20847	0.09757	0.07350

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.706	-0.002	-1.457
C2	0.760	-0.001	-0.361
H3	0.188	-2.128	-0.354
H4	0.168	-1.342	1.217
C5	-0.055	-1.195	0.156
H6	0.187	2.127	-0.363
H7	0.172	1.348	1.212
C8	-0.055	1.196	0.153
H9	-1.921	1.158	-0.968
H10	-2.162	1.186	0.763
C11	-1.528	0.778	-0.024
H12	-2.167	-1.192	0.751
H13	-1.912	-1.154	-0.978
C14	-1.528	-0.778	-0.028
H15	2.748	0.880	-0.327
H16	2.748	-0.881	-0.324
H17	2.321	0.002	1.142
C18	2.226	-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		1.0967	2.4504	3.0389	2.1453	2.4493	3.0386	2.1457	2.9133	3.8164	2.7665	3.8137	2.8997	2.7625	2.4955	2.4954	3.0597	2.1426
C2	1.0967		2.2032	2.1546	1.5358	2.2031	2.1545	1.5359	2.9831	3.3482	2.4406	3.3503	2.9747	2.4390	2.1751	2.1751	2.1673	1.5237
H3	2.4504	2.2032		1.7571	1.0910	4.2551	3.8133	3.3714	3.9536	4.2142	3.3918	2.7650	2.3983	2.2076	3.9505	2.8476	3.3648	2.9745
H4	3.0389	2.1546	1.7571		1.0945	3.8116	2.6904	2.7611	3.9232	3.4680	2.9856	2.3856	3.0300	2.1782	3.7392	3.0409	2.5392	2.7190
C5	2.1453	1.5358	1.0910	1.0945		3.3707	2.7635	2.3909	3.2069	3.2371	2.4691	2.1942	2.1761	1.5415	3.5213	2.8615	2.8373	2.5774
H6	2.4493	2.2031	4.2551	3.8116	3.3707		1.7568	1.0910	2.3973	2.7690	2.2079	4.2185	3.9424	3.3898	2.8490	3.9512	3.3668	2.9757
H7	3.0386	2.1545	3.8133	2.6904	2.7635	1.7568		1.0944	3.0284	2.3822	2.1785	3.4841	3.9243	2.9920	3.0373	3.7377	2.5373	2.7169
C8	2.1457	1.5359	3.3714	2.7611	2.3909	1.0910	1.0944		2.1773	2.1938	1.5419	3.2439	3.2011	2.4698	2.8612	3.5213	2.8372	2.5773
H9	2.9133	2.9831	3.9536	3.9232	3.2069	2.3973	3.0284	2.1773		1.7481	1.0908	2.9227	2.3119	2.1884	4.7215	5.1361	4.8772	4.4254
H10	3.8164	3.3482	4.2142	3.4680	3.2371	2.7690	2.3822	2.1938	1.7481		1.0899	2.3788	2.9273	2.2112	5.0390	5.4377	4.6524	4.6007
C11	2.7665	2.4406	3.3918	2.9856	2.4691	2.2079	2.1785	1.5419	1.0908	1.0899		2.2116	2.1881	1.5565	4.2887	4.5973	4.0966	3.8352
H12	3.8137	3.3503	2.7650	2.3856	2.1942	4.2185	3.4841	3.2439	2.9227	2.3788	2.2116		1.7482	1.0899	5.4423	5.0412	4.6606	4.6053
H13	2.8997	2.9747	2.3983	3.0300	2.1761	3.9424	3.9243	3.2011	2.3119	2.9273	2.1881	1.7482		1.0908	5.1264	4.7138	4.8731	4.4179
C14	2.7625	2.4390	2.2076	2.1782	1.5415	3.3898	2.9920	2.4698	2.1884	2.2112	1.5565	1.0899	1.0908		4.5962	4.2875	4.0977	3.8346
H15	2.4955	2.1751	3.9505	3.7392	3.5213	2.8490	3.0373	2.8612	4.7215	5.0390	4.2887	5.4423	5.1264	4.5962		1.7618	1.7639	1.0918
H16	2.4954	2.1751	2.8476	3.0409	2.8615	3.9512	3.7377	3.5213	5.1361	5.4377	4.5973	5.0412	4.7138	4.2875	1.7618		1.7639	1.0917
H17	3.0597	2.1673	3.3648	2.5392	2.8373	3.3668	2.5373	2.8372	4.8772	4.6524	4.0966	4.6606	4.8731	4.0977	1.7639	1.7639		1.0929
C18	2.1426	1.5237	2.9745	2.7190	2.5774	2.9757	2.7169	2.5773	4.4254	4.6007	3.8352	4.6053	4.4179	3.8346	1.0918	1.0917	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	108.004	H1	C2	C8	108.021
H1	C2	C18	108.603	C2	C5	H3	112.926
C2	C5	H4	108.842	C2	C5	C14	104.859
C2	C8	H6	112.905	C2	C8	H7	108.830
C2	C8	C11	104.922	C2	C18	H15	111.467
C2	C18	H16	111.467	C2	C18	H17	110.768
H3	C5	H4	107.024	H3	C5	C14	112.867
H4	C5	C14	110.299	C5	C2	C8	102.220
C5	C2	C18	114.792	C5	C14	C11	105.689
C5	C14	H12	111.849	C5	C14	H13	110.352
H6	C8	H7	107.007	H6	C8	C11	112.861
H7	C8	C11	110.292	C8	C2	C18	114.776
C8	C11	H9	110.416	C8	C11	H10	111.787
C8	C11	C14	105.710	H9	C11	H10	106.574
H9	C11	C14	110.272	H10	C11	C14	112.143
C11	C14	H12	112.178	C11	C14	H13	110.246
H12	C14	H13	106.584	H15	C18	H16	107.586
H15	C18	H17	107.684	H16	C18	H17	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	H	0.074	-0.031
2	C	-0.005	0.349
3	H	0.085	0.004
4	H	0.070	0.026
5	C	-0.160	-0.081
6	H	0.085	0.003
7	H	0.070	0.025
8	C	-0.160	-0.081
9	H	0.087	0.014
10	H	0.089	0.019
11	C	-0.187	-0.047
12	H	0.089	0.019
13	H	0.086	0.014
14	C	-0.187	-0.049
15	H	0.093	0.122
16	H	0.093	0.122
17	H	0.085	0.120
18	C	-0.307	-0.549

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

	x	y	z	Total
	-0.007	-0.001	-0.095	0.095
CHELPG
AIM
ESP	-0.013	-0.001	-0.068	0.069

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.429	-0.000	-0.278
y	-0.000	-40.872	-0.001
z	-0.278	-0.001	-39.662

Traceless
	x	y	z
x	-1.162	-0.000	-0.278
y	-0.000	-0.327	-0.001
z	-0.278	-0.001	1.489

Polar
3z²-r²	2.978
x²-y²	-0.557
xy	-0.000
xz	-0.278
yz	-0.001

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

	x	y	z
x	11.490	0.001	0.031
y	0.001	10.355	-0.000
z	0.031	-0.000	9.228

<r²> (average value of r²) Å²

<r²>	179.607
(<r²>)^1/2	13.402

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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