CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-235.609093
Energy at 298.15K	-235.622630
Nuclear repulsion energy	252.237773

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	3012	84.39
2	A	3026	3005	28.59
3	A	3020	2999	31.16
4	A	3014	2993	13.24
5	A	3010	2989	5.99
6	A	3002	2982	48.58
7	A	2987	2967	49.02
8	A	2975	2955	15.11
9	A	2956	2936	73.87
10	A	2950	2930	14.10
11	A	2946	2925	21.42
12	A	2920	2899	7.24
13	A	1466	1456	1.83
14	A	1450	1440	10.79
15	A	1443	1433	1.93
16	A	1442	1432	3.70
17	A	1441	1431	2.49
18	A	1432	1422	0.21
19	A	1358	1349	4.02
20	A	1336	1327	1.57
21	A	1298	1289	0.79
22	A	1285	1277	0.16
23	A	1280	1271	0.10
24	A	1273	1265	1.19
25	A	1254	1245	0.01
26	A	1222	1213	0.30
27	A	1203	1195	0.52
28	A	1172	1164	0.41
29	A	1161	1153	0.19
30	A	1123	1115	1.22
31	A	1077	1070	0.02
32	A	1021	1014	0.21
33	A	990	984	0.98
34	A	971	964	2.54
35	A	947	940	0.80
36	A	902	896	0.02
37	A	893	887	0.24
38	A	873	867	1.08
39	A	835	829	1.10
40	A	792	786	0.20
41	A	735	730	0.70
42	A	611	607	0.28
43	A	517	514	0.56
44	A	411	409	0.20
45	A	294	292	0.04
46	A	222	221	0.00
47	A	173	172	0.01
48	A	33	33	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35887.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 35639.9 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 PBEPBE/cc-pVTZ

A	B	C
0.20768	0.09725	0.07335

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.700	-0.002	-1.467
C2	0.760	-0.001	-0.363
H3	0.193	-2.139	-0.346
H4	0.170	-1.333	1.231
C5	-0.055	-1.195	0.160
H6	0.192	2.138	-0.353
H7	0.174	1.338	1.227
C8	-0.055	1.195	0.157
H9	-1.920	1.162	-0.980
H10	-2.172	1.193	0.763
C11	-1.530	0.779	-0.027
H12	-2.176	-1.197	0.753
H13	-1.913	-1.158	-0.988
C14	-1.529	-0.779	-0.030
H15	2.755	0.887	-0.332
H16	2.755	-0.888	-0.329
H17	2.322	0.001	1.147
C18	2.228	-0.000	0.050

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1057	2.4663	3.0550	2.1541	2.4654	3.0548	2.1544	2.9086	3.8276	2.7674	3.8253	2.8973	2.7641	2.5107	2.5106	3.0765	2.1532
C2	1.1057		2.2125	2.1597	1.5375	2.2123	2.1596	1.5376	2.9861	3.3599	2.4422	3.3617	2.9790	2.4409	2.1838	2.1838	2.1725	1.5251
H3	2.4663	2.2125		1.7709	1.0995	4.2766	3.8161	3.3809	3.9709	4.2335	3.4037	2.7763	2.4102	2.2169	3.9650	2.8511	3.3675	2.9788
H4	3.0550	2.1597	1.7709		1.1034	3.8147	2.6706	2.7558	3.9349	3.4760	2.9883	2.3985	3.0484	2.1871	3.7484	3.0519	2.5330	2.7217
C5	2.1541	1.5375	1.0995	1.1034		3.3804	2.7577	2.3898	3.2144	3.2471	2.4706	2.2026	2.1838	1.5430	3.5316	2.8689	2.8381	2.5793
H6	2.4654	2.2123	4.2766	3.8147	3.3804		1.7707	1.0995	2.4094	2.7795	2.2172	4.2371	3.9618	3.4020	2.8522	3.9655	3.3689	2.9797
H7	3.0548	2.1596	3.8161	2.6706	2.7577	1.7707		1.1034	3.0472	2.3956	2.1874	3.4892	3.9357	2.9936	3.0489	3.7471	2.5312	2.7199
C8	2.1544	1.5376	3.3809	2.7558	2.3898	1.0995	1.1034		2.1848	2.2023	1.5434	3.2527	3.2096	2.4712	2.8687	3.5315	2.8379	2.5792
H9	2.9086	2.9861	3.9709	3.9349	3.2144	2.4094	3.0472	2.1848		1.7611	1.0994	2.9389	2.3207	2.1967	4.7282	5.1465	4.8853	4.4296
H10	3.8276	3.3599	4.2335	3.4760	3.2471	2.7795	2.3956	2.2023	1.7611		1.0984	2.3900	2.9426	2.2203	5.0565	5.4588	4.6649	4.6145
C11	2.7674	2.4422	3.4037	2.9883	2.4706	2.2172	2.1874	1.5434	1.0994	1.0984		2.2207	2.1965	1.5583	4.2971	4.6077	4.1006	3.8386
H12	3.8253	3.3617	2.7763	2.3985	2.2026	4.2371	3.4892	3.2527	2.9389	2.3900	2.2207		1.7612	1.0984	5.4626	5.0583	4.6717	4.6183
H13	2.8973	2.9790	2.4102	3.0484	2.1838	3.9618	3.9357	3.2096	2.3207	2.9426	2.1965	1.7612		1.0995	5.1384	4.7218	4.8820	4.4233
C14	2.7641	2.4409	2.2169	2.1871	1.5430	3.4020	2.9936	2.4712	2.1967	2.2203	1.5583	1.0984	1.0995		4.6068	4.2961	4.1016	3.8381
H15	2.5107	2.1838	3.9650	3.7484	3.5316	2.8522	3.0489	2.8687	4.7282	5.0565	4.2971	5.4626	5.1384	4.6068		1.7751	1.7772	1.0999
H16	2.5106	2.1838	2.8511	3.0519	2.8689	3.9655	3.7471	3.5315	5.1465	5.4588	4.6077	5.0583	4.7218	4.2961	1.7751		1.7772	1.0999
H17	3.0765	2.1725	3.3675	2.5330	2.8381	3.3689	2.5312	2.8379	4.8853	4.6649	4.1006	4.6717	4.8820	4.1016	1.7772	1.7772		1.1014
C18	2.1532	1.5251	2.9788	2.7217	2.5793	2.9797	2.7199	2.5792	4.4296	4.6145	3.8386	4.6183	4.4233	3.8381	1.0999	1.0999	1.1014

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	108.051	H1	C2	C8	108.068
H1	C2	C18	108.813	C2	C5	H3	113.022
C2	C5	H4	108.612	C2	C5	C14	104.813
C2	C8	H6	113.005	C2	C8	H7	108.601
C2	C8	C11	104.867	C2	C18	H15	111.570
C2	C18	H16	111.570	C2	C18	H17	110.575
H3	C5	H4	107.010	H3	C5	C14	112.983
H4	C5	C14	110.366	C5	C2	C8	101.997
C5	C2	C18	114.746	C5	C14	C11	105.620
C5	C14	H12	111.892	C5	C14	H13	110.337
H6	C8	H7	106.995	H6	C8	C11	112.979
H7	C8	C11	110.359	C8	C2	C18	114.730
C8	C11	H9	110.391	C8	C11	H10	111.839
C8	C11	C14	105.636	H9	C11	H10	106.504
H9	C11	C14	110.300	H10	C11	C14	112.232
C11	C14	H12	112.262	C11	C14	H13	110.277
H12	C14	H13	106.511	H15	C18	H16	107.600
H15	C18	H17	107.669	H16	C18	H17	107.672

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.056
2	C	-0.013
3	H	0.072
4	H	0.060
5	C	-0.131
6	H	0.072
7	H	0.060
8	C	-0.131
9	H	0.077
10	H	0.078
11	C	-0.164
12	H	0.078
13	H	0.077
14	C	-0.164
15	H	0.090
16	H	0.090
17	H	0.084
18	C	-0.290

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

	x	y	z	Total
	-0.003	-0.001	-0.099	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.355	-0.000	-0.281
y	-0.000	-40.832	-0.001
z	-0.281	-0.001	-39.660

Traceless
	x	y	z
x	-1.109	-0.000	-0.281
y	-0.000	-0.324	-0.001
z	-0.281	-0.001	1.433

Polar
3z²-r²	2.866
x²-y²	-0.523
xy	-0.000
xz	-0.281
yz	-0.001

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

	x	y	z
x	11.943	0.000	0.046
y	0.000	10.698	0.000
z	0.046	0.000	9.486

<r²> (average value of r²) Å²

<r²>	180.132
(<r²>)^1/2	13.421

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

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

States and conformations

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