CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-235.842264
Energy at 298.15K	-235.855976
Nuclear repulsion energy	253.403370

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2996	80.23
2	A	3133	2991	26.83
3	A	3126	2984	27.18
4	A	3119	2978	9.65
5	A	3114	2973	5.07
6	A	3107	2966	41.00
7	A	3085	2945	44.56
8	A	3072	2933	19.00
9	A	3054	2916	68.44
10	A	3047	2909	12.32
11	A	3047	2909	22.05
12	A	3023	2886	8.64
13	A	1521	1452	1.01
14	A	1503	1435	9.67
15	A	1497	1430	2.00
16	A	1496	1428	0.99
17	A	1495	1427	1.79
18	A	1484	1417	0.02
19	A	1413	1349	3.47
20	A	1396	1332	0.77
21	A	1356	1295	1.75
22	A	1341	1281	0.01
23	A	1333	1273	0.13
24	A	1323	1263	1.47
25	A	1300	1241	0.04
26	A	1268	1210	0.17
27	A	1253	1196	0.63
28	A	1222	1167	0.24
29	A	1207	1152	0.25
30	A	1173	1120	0.78
31	A	1119	1068	0.05
32	A	1066	1018	0.10
33	A	1026	980	1.00
34	A	1008	962	2.34
35	A	978	934	0.79
36	A	936	893	0.02
37	A	928	886	0.07
38	A	909	868	0.84
39	A	865	826	1.15
40	A	820	783	0.24
41	A	759	724	0.87
42	A	628	599	0.40
43	A	532	508	0.64
44	A	423	404	0.22
45	A	300	287	0.06
46	A	232	222	0.00
47	A	178	170	0.00
48	A	34	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37192.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 35507.9 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.20961	0.09810	0.07401

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.691	-0.002	-1.458
C2	0.755	-0.001	-0.361
H3	0.194	-2.131	-0.331
H4	0.164	-1.321	1.231
C5	-0.055	-1.189	0.164
H6	0.193	2.130	-0.339
H7	0.167	1.326	1.227
C8	-0.055	1.190	0.161
H9	-1.905	1.156	-0.980
H10	-2.166	1.188	0.751
C11	-1.522	0.775	-0.029
H12	-2.170	-1.193	0.741
H13	-1.898	-1.152	-0.988
C14	-1.522	-0.776	-0.033
H15	2.741	0.883	-0.336
H16	2.741	-0.883	-0.334
H17	2.319	0.001	1.136
C18	2.220	-0.000	0.045

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0993	2.4599	3.0411	2.1440	2.4591	3.0410	2.1443	2.8834	3.8029	2.7473	3.8006	2.8721	2.7439	2.4988	2.4987	3.0628	2.1441
C2	1.0993		2.2037	2.1508	1.5311	2.2036	2.1508	1.5312	2.9668	3.3443	2.4292	3.3460	2.9597	2.4279	2.1736	2.1736	2.1647	1.5196
H3	2.4599	2.2037		1.7603	1.0933	4.2612	3.7922	3.3663	3.9545	4.2144	3.3892	2.7605	2.4011	2.2071	3.9461	2.8366	3.3492	2.9644
H4	3.0411	2.1508	1.7603		1.0972	3.7909	2.6466	2.7374	3.9122	3.4575	2.9707	2.3884	3.0334	2.1760	3.7354	3.0470	2.5300	2.7159
C5	2.1440	1.5311	1.0933	1.0972		3.3658	2.7393	2.3785	3.1990	3.2332	2.4596	2.1927	2.1735	1.5367	3.5157	2.8567	2.8280	2.5694
H6	2.4591	2.2036	4.2612	3.7909	3.3658		1.7601	1.0932	2.4003	2.7637	2.2074	4.2181	3.9454	3.3876	2.8375	3.9466	3.3507	2.9653
H7	3.0410	2.1508	3.7922	2.6466	2.7393	1.7601		1.0972	3.0322	2.3854	2.1762	3.4707	3.9130	2.9759	3.0439	3.7341	2.5284	2.7141
C8	2.1443	1.5312	3.3663	2.7374	2.3785	1.0932	1.0972		2.1745	2.1924	1.5371	3.2388	3.1941	2.4602	2.8563	3.5156	2.8279	2.5692
H9	2.8834	2.9668	3.9545	3.9122	3.1990	2.4003	3.0322	2.1745		1.7505	1.0934	2.9243	2.3089	2.1857	4.6992	5.1158	4.8640	4.4052
H10	3.8029	3.3443	4.2144	3.4575	3.2332	2.7637	2.3854	2.1924	1.7505		1.0923	2.3815	2.9281	2.2105	5.0357	5.4363	4.6555	4.5984
C11	2.7473	2.4292	3.3892	2.9707	2.4596	2.2074	2.1762	1.5371	1.0934	1.0923		2.2108	2.1855	1.5511	4.2763	4.5854	4.0883	3.8225
H12	3.8006	3.3460	2.7605	2.3884	2.1927	4.2181	3.4707	3.2388	2.9243	2.3815	2.2108		1.7506	1.0923	5.4399	5.0375	4.6622	4.6021
H13	2.8721	2.9597	2.4011	3.0334	2.1735	3.9454	3.9130	3.1941	2.3089	2.9281	2.1855	1.7506		1.0935	5.1077	4.6929	4.8605	4.3989
C14	2.7439	2.4279	2.2071	2.1760	1.5367	3.3876	2.9759	2.4602	2.1857	2.2105	1.5511	1.0923	1.0935		4.5844	4.2753	4.0893	3.8220
H15	2.4988	2.1736	3.9461	3.7354	3.5157	2.8375	3.0439	2.8563	4.6992	5.0357	4.2763	5.4399	5.1077	4.5844		1.7659	1.7671	1.0938
H16	2.4987	2.1736	2.8366	3.0470	2.8567	3.9466	3.7341	3.5156	5.1158	5.4363	4.5854	5.0375	4.6929	4.2753	1.7659		1.7672	1.0938
H17	3.0628	2.1647	3.3492	2.5300	2.8280	3.3507	2.5284	2.8279	4.8640	4.6555	4.0883	4.6622	4.8605	4.0893	1.7671	1.7672		1.0953
C18	2.1441	1.5196	2.9644	2.7159	2.5694	2.9653	2.7141	2.5692	4.4052	4.5984	3.8225	4.6021	4.3989	3.8220	1.0938	1.0938	1.0953

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	108.066	H1	C2	C8	108.083
H1	C2	C18	108.846	C2	C5	H3	113.166
C2	C5	H4	108.716	C2	C5	C14	104.637
C2	C8	H6	113.149	C2	C8	H7	108.704
C2	C8	C11	104.693	C2	C18	H15	111.503
C2	C18	H16	111.504	C2	C18	H17	110.702
H3	C5	H4	106.955	H3	C5	C14	113.037
H4	C5	C14	110.298	C5	C2	C8	101.921
C5	C2	C18	114.750	C5	C14	C11	105.608
C5	C14	H12	111.923	C5	C14	H13	110.319
H6	C8	H7	106.939	H6	C8	C11	113.033
H7	C8	C11	110.290	C8	C2	C18	114.734
C8	C11	H9	110.375	C8	C11	H10	111.869
C8	C11	C14	105.624	H9	C11	H10	106.425
H9	C11	C14	110.286	H10	C11	C14	112.325
C11	C14	H12	112.355	C11	C14	H13	110.263
H12	C14	H13	106.433	H15	C18	H16	107.645
H15	C18	H17	107.650	H16	C18	H17	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.103
2	C	-0.011
3	H	0.120
4	H	0.120
5	C	-0.250
6	H	0.120
7	H	0.120
8	C	-0.250
9	H	0.127
10	H	0.126
11	C	-0.261
12	H	0.126
13	H	0.127
14	C	-0.261
15	H	0.138
16	H	0.138
17	H	0.136
18	C	-0.469

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

	x	y	z	Total
	-0.017	-0.000	-0.074	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.048	-0.000	-0.202
y	-0.000	-39.513	-0.001
z	-0.202	-0.001	-38.449

Traceless
	x	y	z
x	-1.067	-0.000	-0.202
y	-0.000	-0.264	-0.001
z	-0.202	-0.001	1.331

Polar
3z²-r²	2.662
x²-y²	-0.535
xy	-0.000
xz	-0.202
yz	-0.001

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

	x	y	z
x	10.223	0.000	0.008
y	0.000	9.244	0.000
z	0.008	0.000	8.356

<r²> (average value of r²) Å²

<r²>	177.935
(<r²>)^1/2	13.339

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

using model chemistry: mPW1PW91/6-31G(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: mPW1PW91/6-31G(2df,p)

States and conformations

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