CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-235.724553
Energy at 298.15K	-235.738024
Nuclear repulsion energy	250.363057

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	3005	104.28
2	A	3014	2997	34.66
3	A	3010	2993	30.28
4	A	3003	2987	13.16
5	A	2999	2983	6.98
6	A	2991	2975	52.02
7	A	2977	2961	49.80
8	A	2965	2949	14.68
9	A	2951	2935	69.47
10	A	2944	2927	17.75
11	A	2939	2922	22.66
12	A	2909	2893	12.11
13	A	1479	1470	0.48
14	A	1465	1457	6.02
15	A	1460	1452	1.20
16	A	1457	1449	0.25
17	A	1456	1448	0.10
18	A	1448	1440	0.00
19	A	1375	1368	0.66
20	A	1344	1337	0.85
21	A	1312	1305	3.41
22	A	1297	1290	0.18
23	A	1292	1285	4.00
24	A	1284	1277	0.84
25	A	1265	1258	0.04
26	A	1229	1222	0.04
27	A	1210	1204	0.67
28	A	1176	1169	0.29
29	A	1169	1163	0.16
30	A	1115	1109	0.76
31	A	1065	1059	0.39
32	A	1011	1005	0.28
33	A	985	980	0.42
34	A	964	959	1.45
35	A	954	948	0.16
36	A	902	897	0.03
37	A	885	880	0.16
38	A	859	854	0.65
39	A	823	818	0.55
40	A	789	785	0.15
41	A	735	731	0.48
42	A	612	608	0.30
43	A	513	510	0.57
44	A	412	409	0.18
45	A	293	291	0.04
46	A	225	224	0.00
47	A	168	167	0.00
48	A	21	21	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35885.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35687.6 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/6-31G(2df,p)

A	B	C
0.20435	0.09567	0.07206

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.713	-0.002	-1.471
C2	0.768	-0.001	-0.365
H3	0.190	-2.150	-0.355
H4	0.169	-1.356	1.230
C5	-0.055	-1.207	0.158
H6	0.189	2.149	-0.362
H7	0.172	1.361	1.226
C8	-0.055	1.208	0.155
H9	-1.939	1.169	-0.979
H10	-2.184	1.200	0.768
C11	-1.543	0.786	-0.025
H12	-2.189	-1.205	0.758
H13	-1.931	-1.165	-0.987
C14	-1.543	-0.786	-0.029
H15	2.775	0.889	-0.331
H16	2.775	-0.890	-0.329
H17	2.347	0.001	1.152
C18	2.248	-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		1.1074	2.4767	3.0698	2.1669	2.4758	3.0696	2.1672	2.9406	3.8536	2.7932	3.8513	2.9290	2.7898	2.5190	2.5189	3.0897	2.1625
C2	1.1074		2.2260	2.1770	1.5514	2.2259	2.1770	1.5515	3.0121	3.3821	2.4648	3.3839	3.0049	2.4635	2.1959	2.1959	2.1892	1.5378
H3	2.4767	2.2260		1.7727	1.1014	4.2992	3.8511	3.4054	3.9930	4.2575	3.4259	2.7910	2.4235	2.2297	3.9898	2.8759	3.3983	3.0038
H4	3.0698	2.1770	1.7727		1.1052	3.8497	2.7175	2.7890	3.9622	3.5049	3.0157	2.4087	3.0599	2.1995	3.7776	3.0728	2.5678	2.7475
C5	2.1669	1.5514	1.1014	1.1052		3.4048	2.7909	2.4148	3.2385	3.2710	2.4940	2.2158	2.1984	1.5570	3.5559	2.8897	2.8668	2.6026
H6	2.4758	2.2259	4.2992	3.8497	3.4048		1.7725	1.1013	2.4227	2.7944	2.2300	4.2611	3.9836	3.4242	2.8770	3.9903	3.4000	3.0048
H7	3.0696	2.1770	3.8511	2.7175	2.7909	1.7725		1.1052	3.0586	2.4058	2.1998	3.5185	3.9630	3.0211	3.0697	3.7764	2.5661	2.7458
C8	2.1672	1.5515	3.4054	2.7890	2.4148	1.1013	1.1052		2.1994	2.2155	1.5575	3.2768	3.2336	2.4946	2.8894	3.5558	2.8666	2.6025
H9	2.9406	3.0121	3.9930	3.9622	3.2385	2.4227	3.0586	2.1994		1.7642	1.1015	2.9523	2.3342	2.2099	4.7669	5.1852	4.9268	4.4679
H10	3.8536	3.3821	4.2575	3.5049	3.2710	2.7944	2.4058	2.2155	1.7642		1.1004	2.4057	2.9562	2.2343	5.0892	5.4924	4.7027	4.6472
C11	2.7932	2.4648	3.4259	3.0157	2.4940	2.2300	2.1998	1.5575	1.1015	1.1004		2.2347	2.2097	1.5721	4.3307	4.6423	4.1394	3.8728
H12	3.8513	3.3839	2.7910	2.4087	2.2158	4.2611	3.5185	3.2768	2.9523	2.4057	2.2347		1.7643	1.1004	5.4963	5.0911	4.7096	4.6510
H13	2.9290	3.0049	2.4235	3.0599	2.1984	3.9836	3.9630	3.2336	2.3342	2.9562	2.2097	1.7643		1.1016	5.1770	4.7604	4.9233	4.4616
C14	2.7898	2.4635	2.2297	2.1995	1.5570	3.4242	3.0211	2.4946	2.2099	2.2343	1.5721	1.1004	1.1016		4.6414	4.3297	4.1404	3.8723
H15	2.5190	2.1959	3.9898	3.7776	3.5559	2.8770	3.0697	2.8894	4.7669	5.0892	4.3307	5.4963	5.1770	4.6414		1.7786	1.7803	1.1023
H16	2.5189	2.1959	2.8759	3.0728	2.8897	3.9903	3.7764	3.5558	5.1852	5.4924	4.6423	5.0911	4.7604	4.3297	1.7786		1.7803	1.1023
H17	3.0897	2.1892	3.3983	2.5678	2.8668	3.4000	2.5661	2.8666	4.9268	4.7027	4.1394	4.7096	4.9233	4.1404	1.7803	1.7803		1.1036
C18	2.1625	1.5378	3.0038	2.7475	2.6026	3.0048	2.7458	2.6025	4.4679	4.6472	3.8728	4.6510	4.4616	3.8723	1.1023	1.1023	1.1036

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	108.010	H1	C2	C8	108.026
H1	C2	C18	108.578	C2	C5	H3	113.008
C2	C5	H4	108.910	C2	C5	C14	104.846
C2	C8	H6	112.991	C2	C8	H7	108.898
C2	C8	C11	104.901	C2	C18	H15	111.485
C2	C18	H16	111.485	C2	C18	H17	110.883
H3	C5	H4	106.907	H3	C5	C14	112.889
H4	C5	C14	110.264	C5	C2	C8	102.205
C5	C2	C18	114.807	C5	C14	C11	105.690
C5	C14	H12	111.834	C5	C14	H13	110.388
H6	C8	H7	106.893	H6	C8	C11	112.884
H7	C8	C11	110.255	C8	C2	C18	114.791
C8	C11	H9	110.442	C8	C11	H10	111.781
C8	C11	C14	105.706	H9	C11	H10	106.484
H9	C11	C14	110.249	H10	C11	C14	112.240
C11	C14	H12	112.270	C11	C14	H13	110.227
H12	C14	H13	106.491	H15	C18	H16	107.557
H15	C18	H17	107.618	H16	C18	H17	107.621

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.046
2	C	0.108
3	H	0.070
4	H	0.073
5	C	-0.161
6	H	0.070
7	H	0.074
8	C	-0.161
9	H	0.079
10	H	0.076
11	C	-0.169
12	H	0.076
13	H	0.079
14	C	-0.169
15	H	0.094
16	H	0.094
17	H	0.095
18	C	-0.373

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

	x	y	z	Total
	-0.015	-0.000	-0.074	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.724	-0.000	-0.192
y	-0.000	-40.212	-0.001
z	-0.192	-0.001	-39.190

Traceless
	x	y	z
x	-1.023	-0.000	-0.192
y	-0.000	-0.255	-0.001
z	-0.192	-0.001	1.279

Polar
3z²-r²	2.557
x²-y²	-0.512
xy	-0.000
xz	-0.192
yz	-0.001

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

	x	y	z
x	10.666	0.000	-0.003
y	0.000	9.578	0.000
z	-0.003	0.000	8.607

<r²> (average value of r²) Å²

<r²>	182.314
(<r²>)^1/2	13.502

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

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

States and conformations

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