CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-234.228608
Energy at 298.15K	-234.242672
Nuclear repulsion energy	253.458216

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2933	142.64
2	A	3222	2917	59.38
3	A	3222	2917	40.30
4	A	3217	2913	8.26
5	A	3213	2909	14.36
6	A	3204	2901	64.27
7	A	3193	2891	48.51
8	A	3176	2876	21.63
9	A	3164	2865	88.48
10	A	3155	2857	14.71
11	A	3154	2856	22.26
12	A	3129	2833	14.67
13	A	1646	1491	0.46
14	A	1621	1467	6.15
15	A	1620	1467	0.27
16	A	1615	1463	1.68
17	A	1615	1462	1.73
18	A	1606	1454	0.00
19	A	1540	1394	2.30
20	A	1519	1375	0.60
21	A	1478	1338	1.91
22	A	1461	1323	0.14
23	A	1451	1314	0.85
24	A	1433	1297	1.94
25	A	1414	1280	0.02
26	A	1370	1240	0.18
27	A	1354	1226	0.59
28	A	1323	1198	0.14
29	A	1310	1186	0.45
30	A	1256	1137	0.47
31	A	1173	1062	0.25
32	A	1121	1015	0.12
33	A	1087	984	0.42
34	A	1064	963	1.64
35	A	1050	951	0.12
36	A	998	903	0.02
37	A	978	885	0.33
38	A	945	855	0.72
39	A	905	820	0.50
40	A	875	792	0.12
41	A	808	731	0.40
42	A	671	608	0.17
43	A	561	508	0.34
44	A	455	412	0.13
45	A	322	291	0.02
46	A	253	229	0.00
47	A	188	170	0.00
48	A	35	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39200.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 35495.8 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 HF/6-31G(2df,p)

A	B	C
0.20951	0.09790	0.07380

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.697	-0.002	-1.448
C2	0.756	-0.000	-0.358
H3	0.189	-2.125	-0.336
H4	0.158	-1.331	1.222
C5	-0.055	-1.192	0.163
H6	0.188	2.123	-0.344
H7	0.162	1.336	1.218
C8	-0.055	1.193	0.160
H9	-1.905	1.154	-0.973
H10	-2.163	1.185	0.748
C11	-1.525	0.777	-0.029
H12	-2.167	-1.189	0.738
H13	-1.898	-1.150	-0.981
C14	-1.525	-0.777	-0.033
H15	2.740	0.877	-0.337
H16	2.740	-0.878	-0.335
H17	2.329	0.001	1.129
C18	2.225	-0.000	0.047

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0910	2.4492	3.0302	2.1394	2.4483	3.0301	2.1397	2.8864	3.7952	2.7486	3.7930	2.8751	2.7453	2.4861	2.4859	3.0508	2.1379
C2	1.0910		2.1986	2.1503	1.5330	2.1984	2.1502	1.5331	2.9653	3.3386	2.4322	3.3403	2.9583	2.4309	2.1692	2.1692	2.1655	1.5242
H3	2.4492	2.1986		1.7491	1.0857	4.2479	3.7936	3.3633	3.9423	4.2022	3.3839	2.7531	2.3922	2.2014	3.9389	2.8387	3.3537	2.9675
H4	3.0302	2.1503	1.7491		1.0889	3.7922	2.6666	2.7459	3.9052	3.4553	2.9732	2.3792	3.0191	2.1709	3.7371	3.0481	2.5485	2.7245
C5	2.1394	1.5330	1.0857	1.0889		3.3628	2.7478	2.3850	3.1967	3.2300	2.4646	2.1885	2.1696	1.5395	3.5131	2.8561	2.8360	2.5758
H6	2.4483	2.1984	4.2479	3.7922	3.3628		1.7489	1.0857	2.3913	2.7563	2.2017	4.2058	3.9332	3.3823	2.8396	3.9393	3.3554	2.9684
H7	3.0301	2.1502	3.7936	2.6666	2.7478	1.7489		1.0888	3.0179	2.3763	2.1711	3.4684	3.9060	2.9784	3.0449	3.7359	2.5471	2.7228
C8	2.1397	1.5331	3.3633	2.7459	2.3850	1.0857	1.0888		2.1706	2.1882	1.5399	3.2356	3.1919	2.4652	2.8557	3.5131	2.8360	2.5757
H9	2.8864	2.9653	3.9423	3.9052	3.1967	2.3913	3.0179	2.1706		1.7404	1.0855	2.9133	2.3036	2.1811	4.6965	5.1099	4.8665	4.4084
H10	3.7952	3.3386	4.2022	3.4553	3.2300	2.7563	2.3763	2.1882	1.7404		1.0846	2.3741	2.9171	2.2053	5.0301	5.4276	4.6610	4.5987
C11	2.7486	2.4322	3.3839	2.9732	2.4646	2.2017	2.1711	1.5399	1.0855	1.0846		2.2057	2.1809	1.5534	4.2770	4.5847	4.0989	3.8308
H12	3.7930	3.3403	2.7531	2.3792	2.1885	4.2058	3.4684	3.2356	2.9133	2.3741	2.2057		1.7406	1.0846	5.4312	5.0320	4.6675	4.6024
H13	2.8751	2.9583	2.3922	3.0191	2.1696	3.9332	3.9060	3.1919	2.3036	2.9171	2.1809	1.7406		1.0856	5.1019	4.6902	4.8630	4.4022
C14	2.7453	2.4309	2.2014	2.1709	1.5395	3.3823	2.9784	2.4652	2.1811	2.2053	1.5534	1.0846	1.0856		4.5837	4.2761	4.0998	3.8303
H15	2.4861	2.1692	3.9389	3.7371	3.5131	2.8396	3.0449	2.8557	4.6965	5.0301	4.2770	5.4312	5.1019	4.5837		1.7551	1.7565	1.0868
H16	2.4859	2.1692	2.8387	3.0481	2.8561	3.9393	3.7359	3.5131	5.1099	5.4276	4.5847	5.0320	4.6902	4.2761	1.7551		1.7565	1.0868
H17	3.0508	2.1655	3.3537	2.5485	2.8360	3.3554	2.5471	2.8360	4.8665	4.6610	4.0989	4.6675	4.8630	4.0998	1.7565	1.7565		1.0875
C18	2.1379	1.5242	2.9675	2.7245	2.5758	2.9684	2.7228	2.5757	4.4084	4.5987	3.8308	4.6024	4.4022	3.8303	1.0868	1.0868	1.0875

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	108.057	H1	C2	C8	108.071
H1	C2	C18	108.535	C2	C5	H3	113.081
C2	C5	H4	109.022	C2	C5	C14	104.594
C2	C8	H6	113.064	C2	C8	H7	109.013
C2	C8	C11	104.648	C2	C18	H15	111.260
C2	C18	H16	111.260	C2	C18	H17	110.912
H3	C5	H4	107.097	H3	C5	C14	112.835
H4	C5	C14	110.189	C5	C2	C8	102.133
C5	C2	C18	114.821	C5	C14	C11	105.658
C5	C14	H12	111.851	C5	C14	H13	110.282
H6	C8	H7	107.084	H6	C8	C11	112.829
H7	C8	C11	110.180	C8	C2	C18	114.806
C8	C11	H9	110.337	C8	C11	H10	111.798
C8	C11	C14	105.676	H9	C11	H10	106.642
H9	C11	C14	110.226	H10	C11	C14	112.217
C11	C14	H12	112.247	C11	C14	H13	110.205
H12	C14	H13	106.650	H15	C18	H16	107.703
H15	C18	H17	107.769	H16	C18	H17	107.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.104
2	C	-0.051
3	H	0.120
4	H	0.116
5	C	-0.244
6	H	0.120
7	H	0.116
8	C	-0.244
9	H	0.123
10	H	0.124
11	C	-0.250
12	H	0.124
13	H	0.123
14	C	-0.250
15	H	0.130
16	H	0.130
17	H	0.127
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
	-0.025	-0.000	-0.069	0.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.935	-0.000	-0.221
y	-0.000	-40.308	-0.001
z	-0.221	-0.001	-39.143

Traceless
	x	y	z
x	-1.210	-0.000	-0.221
y	-0.000	-0.268	-0.001
z	-0.221	-0.001	1.478

Polar
3z²-r²	2.956
x²-y²	-0.628
xy	-0.000
xz	-0.221
yz	-0.001

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

	x	y	z
x	9.746	0.000	0.001
y	0.000	8.921	0.000
z	0.001	0.000	8.128

<r²> (average value of r²) Å²

<r²>	178.611
(<r²>)^1/2	13.365

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

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