CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-235.824129
Energy at 298.15K	-235.837923
HF Energy	-235.824129
Nuclear repulsion energy	252.861171

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	2993	97.51
2	A	3136	2987	34.84
3	A	3128	2979	40.20
4	A	3125	2976	12.59
5	A	3121	2973	4.38
6	A	3114	2966	52.06
7	A	3084	2938	53.61
8	A	3070	2925	23.96
9	A	3057	2912	84.45
10	A	3050	2906	27.80
11	A	3049	2905	23.01
12	A	3030	2886	11.37
13	A	1539	1466	2.01
14	A	1516	1444	12.44
15	A	1513	1442	4.01
16	A	1510	1438	3.53
17	A	1501	1430	3.48
18	A	1497	1426	0.85
19	A	1428	1360	6.41
20	A	1404	1338	0.91
21	A	1361	1296	1.24
22	A	1352	1288	0.08
23	A	1342	1279	0.56
24	A	1330	1267	0.96
25	A	1305	1244	0.01
26	A	1271	1211	0.30
27	A	1262	1202	0.49
28	A	1227	1169	0.35
29	A	1214	1157	0.58
30	A	1175	1119	0.91
31	A	1120	1067	0.01
32	A	1068	1017	0.33
33	A	1036	987	0.89
34	A	1008	961	3.18
35	A	993	946	0.66
36	A	946	901	0.01
37	A	929	885	0.46
38	A	906	863	1.47
39	A	865	824	1.05
40	A	833	793	0.16
41	A	770	733	0.66
42	A	636	606	0.27
43	A	538	513	0.41
44	A	442	421	0.08
45	A	308	294	0.02
46	A	229	218	0.01
47	A	183	174	0.01
48	A	37	35	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37348.1 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 35577.8 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 wB97X-D/cc-pVDZ

A	B	C
0.20854	0.09772	0.07369

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.696	-0.002	-1.460
C2	0.758	-0.001	-0.361
H3	0.192	-2.134	-0.342
H4	0.165	-1.329	1.228
C5	-0.055	-1.194	0.160
H6	0.191	2.133	-0.350
H7	0.169	1.334	1.224
C8	-0.055	1.194	0.158
H9	-1.912	1.160	-0.979
H10	-2.169	1.189	0.757
C11	-1.527	0.778	-0.027
H12	-2.173	-1.194	0.747
H13	-1.904	-1.156	-0.987
C14	-1.527	-0.778	-0.031
H15	2.747	0.885	-0.334
H16	2.747	-0.885	-0.332
H17	2.322	0.001	1.141
C18	2.227	-0.000	0.049

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1005	2.4594	3.0443	2.1468	2.4587	3.0441	2.1471	2.8951	3.8135	2.7575	3.8112	2.8838	2.7541	2.5014	2.5012	3.0670	2.1486
C2	1.1005		2.2075	2.1544	1.5348	2.2074	2.1543	1.5349	2.9755	3.3513	2.4369	3.3531	2.9684	2.4356	2.1770	2.1770	2.1684	1.5247
H3	2.4594	2.2075		1.7650	1.0949	4.2671	3.8060	3.3747	3.9600	4.2226	3.3964	2.7688	2.4014	2.2115	3.9544	2.8434	3.3609	2.9742
H4	3.0443	2.1544	1.7650		1.0986	3.8048	2.6637	2.7499	3.9217	3.4662	2.9801	2.3913	3.0362	2.1798	3.7422	3.0486	2.5353	2.7215
C5	2.1468	1.5348	1.0949	1.0986		3.3742	2.7517	2.3877	3.2067	3.2409	2.4676	2.1980	2.1763	1.5411	3.5230	2.8612	2.8351	2.5772
H6	2.4587	2.2074	4.2671	3.8048	3.3742		1.7648	1.0949	2.4007	2.7720	2.2118	4.2262	3.9509	3.3949	2.8443	3.9549	3.3625	2.9751
H7	3.0441	2.1543	3.8060	2.6637	2.7517	1.7648		1.0986	3.0350	2.3883	2.1800	3.4793	3.9224	2.9853	3.0455	3.7409	2.5337	2.7197
C8	2.1471	1.5349	3.3747	2.7499	2.3877	1.0949	1.0986		2.1774	2.1977	1.5415	3.2465	3.2018	2.4682	2.8608	3.5229	2.8350	2.5771
H9	2.8951	2.9755	3.9600	3.9217	3.2067	2.4007	3.0350	2.1774		1.7551	1.0949	2.9306	2.3156	2.1914	4.7106	5.1283	4.8742	4.4186
H10	3.8135	3.3513	4.2226	3.4662	3.2409	2.7720	2.3883	2.1977	1.7551		1.0938	2.3835	2.9344	2.2145	5.0444	5.4455	4.6611	4.6083
C11	2.7575	2.4369	3.3964	2.9801	2.4676	2.2118	2.1800	1.5415	1.0949	1.0938		2.2149	2.1912	1.5559	4.2861	4.5962	4.0967	3.8342
H12	3.8112	3.3531	2.7688	2.3913	2.1980	4.2262	3.4793	3.2465	2.9306	2.3835	2.2149		1.7552	1.0938	5.4492	5.0463	4.6678	4.6121
H13	2.8838	2.9684	2.4014	3.0362	2.1763	3.9509	3.9224	3.2018	2.3156	2.9344	2.1912	1.7552		1.0950	5.1202	4.7043	4.8707	4.4123
C14	2.7541	2.4356	2.2115	2.1798	1.5411	3.3949	2.9853	2.4682	2.1914	2.2145	1.5559	1.0938	1.0950		4.5953	4.2852	4.0977	3.8337
H15	2.5014	2.1770	3.9544	3.7422	3.5230	2.8443	3.0455	2.8608	4.7106	5.0444	4.2861	5.4492	5.1202	4.5953		1.7699	1.7711	1.0951
H16	2.5012	2.1770	2.8434	3.0486	2.8612	3.9549	3.7409	3.5229	5.1283	5.4455	4.5962	5.0463	4.7043	4.2852	1.7699		1.7711	1.0951
H17	3.0670	2.1684	3.3609	2.5353	2.8351	3.3625	2.5337	2.8350	4.8742	4.6611	4.0967	4.6678	4.8707	4.0977	1.7711	1.7711		1.0967
C18	2.1486	1.5247	2.9742	2.7215	2.5772	2.9751	2.7197	2.5771	4.4186	4.6083	3.8342	4.6121	4.4123	3.8337	1.0951	1.0951	1.0967

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	107.966	H1	C2	C8	107.984
H1	C2	C18	108.781	C2	C5	H3	113.098
C2	C5	H4	108.659	C2	C5	C14	104.714
C2	C8	H6	113.085	C2	C8	H7	108.645
C2	C8	C11	104.768	C2	C18	H15	111.342
C2	C18	H16	111.343	C2	C18	H17	110.561
H3	C5	H4	107.151	H3	C5	C14	112.967
H4	C5	C14	110.207	C5	C2	C8	102.121
C5	C2	C18	114.780	C5	C14	C11	105.645
C5	C14	H12	111.943	C5	C14	H13	110.149
H6	C8	H7	107.135	H6	C8	C11	112.966
H7	C8	C11	110.196	C8	C2	C18	114.764
C8	C11	H9	110.208	C8	C11	H10	111.888
C8	C11	C14	105.662	H9	C11	H10	106.615
H9	C11	C14	110.308	H10	C11	C14	112.213
C11	C14	H12	112.244	C11	C14	H13	110.286
H12	C14	H13	106.625	H15	C18	H16	107.817
H15	C18	H17	107.809	H16	C18	H17	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.146
2	C	0.087
3	H	0.149
4	H	0.150
5	C	-0.350
6	H	0.149
7	H	0.150
8	C	-0.349
9	H	0.153
10	H	0.151
11	C	-0.312
12	H	0.151
13	H	0.153
14	C	-0.311
15	H	0.152
16	H	0.152
17	H	0.150
18	C	-0.572

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

	x	y	z	Total
	-0.019	-0.000	-0.098	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.914	-0.000	-0.277
y	-0.000	-40.452	-0.001
z	-0.277	-0.001	-39.366

Traceless
	x	y	z
x	-1.006	-0.000	-0.277
y	-0.000	-0.312	-0.001
z	-0.277	-0.001	1.318

Polar
3z²-r²	2.635
x²-y²	-0.462
xy	-0.000
xz	-0.277
yz	-0.001

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

	x	y	z
x	10.962	0.000	0.057
y	0.000	10.001	0.000
z	0.057	0.000	8.985

<r²> (average value of r²) Å²

<r²>	179.119
(<r²>)^1/2	13.384

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

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