CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.536045
Energy at 298.15K	-235.549565
Nuclear repulsion energy	251.367599

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3043	3025	25.45
2	A	3042	3025	83.09
3	A	3035	3018	20.57
4	A	3024	3007	11.19
5	A	3020	3003	5.99
6	A	3013	2996	43.03
7	A	2992	2974	46.49
8	A	2979	2961	19.36
9	A	2959	2942	70.77
10	A	2954	2937	17.78
11	A	2950	2933	20.51
12	A	2925	2908	10.21
13	A	1440	1432	1.41
14	A	1421	1413	9.67
15	A	1417	1409	1.99
16	A	1414	1406	1.30
17	A	1413	1405	2.54
18	A	1402	1394	0.04
19	A	1348	1340	2.43
20	A	1331	1323	0.55
21	A	1291	1284	2.49
22	A	1280	1273	0.24
23	A	1272	1264	0.32
24	A	1263	1256	1.94
25	A	1239	1232	0.02
26	A	1209	1202	0.09
27	A	1197	1190	0.86
28	A	1167	1160	0.23
29	A	1153	1147	0.16
30	A	1125	1118	0.79
31	A	1083	1077	0.05
32	A	1031	1025	0.07
33	A	987	982	0.99
34	A	974	968	2.49
35	A	943	937	0.51
36	A	902	897	0.02
37	A	895	890	0.03
38	A	879	874	0.80
39	A	838	834	1.24
40	A	791	787	0.18
41	A	730	725	0.93
42	A	609	605	0.38
43	A	518	515	0.80
44	A	418	416	0.31
45	A	295	293	0.05
46	A	229	228	0.00
47	A	179	178	0.02
48	A	24	24	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35822.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35614.7 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-pVDZ

A	B	C
0.20650	0.09669	0.07302

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.695	-0.002	-1.476
C2	0.761	-0.001	-0.362
H3	0.199	-2.152	-0.333
H4	0.167	-1.326	1.249
C5	-0.056	-1.195	0.166
H6	0.197	2.151	-0.342
H7	0.171	1.332	1.244
C8	-0.056	1.196	0.163
H9	-1.920	1.167	-0.995
H10	-2.186	1.201	0.760
C11	-1.532	0.780	-0.030
H12	-2.191	-1.207	0.749
H13	-1.911	-1.162	-1.004
C14	-1.532	-0.781	-0.034
H15	2.764	0.894	-0.343
H16	2.764	-0.895	-0.340
H17	2.337	0.002	1.151
C18	2.234	0.000	0.044

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1159	2.4848	3.0748	2.1640	2.4839	3.0746	2.1643	2.9043	3.8404	2.7685	3.8376	2.8910	2.7646	2.5239	2.5237	3.0980	2.1630
C2	1.1159		2.2243	2.1688	1.5408	2.2242	2.1687	1.5409	2.9919	3.3750	2.4456	3.3769	2.9836	2.4440	2.1938	2.1938	2.1847	1.5274
H3	2.4848	2.2243		1.7855	1.1091	4.3031	3.8247	3.3943	3.9928	4.2577	3.4189	2.7883	2.4248	2.2282	3.9830	2.8570	3.3788	2.9861
H4	3.0748	2.1688	1.7855		1.1135	3.8232	2.6574	2.7546	3.9500	3.4873	2.9930	2.4135	3.0693	2.1972	3.7691	3.0749	2.5458	2.7348
C5	2.1640	1.5408	1.1091	1.1135		3.3937	2.7568	2.3911	3.2249	3.2607	2.4739	2.2129	2.1931	1.5455	3.5467	2.8810	2.8516	2.5858
H6	2.4839	2.2242	4.3031	3.8232	3.3937		1.7852	1.1091	2.4239	2.7920	2.2285	4.2620	3.9822	3.4170	2.8580	3.9836	3.3805	2.9870
H7	3.0746	2.1687	3.8247	2.6574	2.7568	1.7852		1.1134	3.0679	2.4100	2.1975	3.5027	3.9509	2.9991	3.0714	3.7676	2.5438	2.7327
C8	2.1643	1.5409	3.3943	2.7546	2.3911	1.1091	1.1134		2.1943	2.2125	1.5460	3.2673	3.2192	2.4745	2.8807	3.5466	2.8513	2.5857
H9	2.9043	2.9919	3.9928	3.9500	3.2249	2.4239	3.0679	2.1943		1.7753	1.1095	2.9576	2.3292	2.2062	4.7369	5.1596	4.9077	4.4376
H10	3.8404	3.3750	4.2577	3.4873	3.2607	2.7920	2.4100	2.2125	1.7753		1.1083	2.4080	2.9621	2.2329	5.0809	5.4874	4.6962	4.6357
C11	2.7685	2.4456	3.4189	2.9930	2.4739	2.2285	2.1975	1.5460	1.1095	1.1083		2.2334	2.2059	1.5609	4.3094	4.6222	4.1201	3.8467
H12	3.8376	3.3769	2.7883	2.4135	2.2129	4.2620	3.5027	3.2673	2.9576	2.4080	2.2334		1.7754	1.1083	5.4916	5.0829	4.7040	4.6399
H13	2.8910	2.9836	2.4248	3.0693	2.1931	3.9822	3.9509	3.2192	2.3292	2.9621	2.2059	1.7754		1.1095	5.1500	4.7294	4.9036	4.4301
C14	2.7646	2.4440	2.2282	2.1972	1.5455	3.4170	2.9991	2.4745	2.2062	2.2329	1.5609	1.1083	1.1095		4.6211	4.3082	4.1211	3.8461
H15	2.5239	2.1938	3.9830	3.7691	3.5467	2.8580	3.0714	2.8807	4.7369	5.0809	4.3094	5.4916	5.1500	4.6211		1.7897	1.7915	1.1095
H16	2.5237	2.1938	2.8570	3.0749	2.8810	3.9836	3.7676	3.5466	5.1596	5.4874	4.6222	5.0829	4.7294	4.3082	1.7897		1.7916	1.1095
H17	3.0980	2.1847	3.3788	2.5458	2.8516	3.3805	2.5438	2.8513	4.9077	4.6962	4.1201	4.7040	4.9036	4.1211	1.7915	1.7916		1.1114
C18	2.1630	1.5274	2.9861	2.7348	2.5858	2.9870	2.7327	2.5857	4.4376	4.6357	3.8467	4.6399	4.4301	3.8461	1.1095	1.1095	1.1114

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	108.014	H1	C2	C8	108.034
H1	C2	C18	108.833	C2	C5	H3	113.142
C2	C5	H4	108.523	C2	C5	C14	104.726
C2	C8	H6	113.121	C2	C8	H7	108.508
C2	C8	C11	104.792	C2	C18	H15	111.624
C2	C18	H16	111.624	C2	C18	H17	110.781
H3	C5	H4	106.899	H3	C5	C14	113.117
H4	C5	C14	110.394	C5	C2	C8	101.776
C5	C2	C18	114.871	C5	C14	C11	105.569
C5	C14	H12	111.940	C5	C14	H13	110.303
H6	C8	H7	106.881	H6	C8	C11	113.114
H7	C8	C11	110.385	C8	C2	C18	114.853
C8	C11	H9	110.372	C8	C11	H10	111.878
C8	C11	C14	105.585	H9	C11	H10	106.353
H9	C11	C14	110.269	H10	C11	C14	112.447
C11	C14	H12	112.483	C11	C14	H13	110.244
H12	C14	H13	106.362	H15	C18	H16	107.522
H15	C18	H17	107.541	H16	C18	H17	107.545

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.000
2	C	-0.154
3	H	0.008
4	H	0.014
5	C	0.010
6	H	0.008
7	H	0.014
8	C	0.010
9	H	0.020
10	H	0.014
11	C	-0.028
12	H	0.014
13	H	0.020
14	C	-0.028
15	H	0.025
16	H	0.025
17	H	0.025
18	C	0.005

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

	x	y	z	Total
	0.010	-0.000	-0.087	0.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.828	-0.001	-0.213
y	-0.001	-40.492	-0.001
z	-0.213	-0.001	-39.521

Traceless
	x	y	z
x	-0.822	-0.001	-0.213
y	-0.001	-0.317	-0.001
z	-0.213	-0.001	1.139

Polar
3z²-r²	2.278
x²-y²	-0.336
xy	-0.001
xz	-0.213
yz	-0.001

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

	x	y	z
x	11.041	0.000	0.023
y	0.000	9.946	0.000
z	0.023	0.000	8.971

<r²> (average value of r²) Å²

<r²>	180.856
(<r²>)^1/2	13.448

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

using model chemistry: PBEPBE/cc-pVDZ

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-pVDZ

States and conformations

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