CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.883305
Energy at 298.15K	-235.897096
HF Energy	-235.883305
Nuclear repulsion energy	253.720742

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2993	91.48
2	A	3122	2985	31.79
3	A	3115	2977	35.20
4	A	3113	2976	14.62
5	A	3109	2972	6.89
6	A	3102	2965	49.24
7	A	3078	2943	48.34
8	A	3064	2929	17.24
9	A	3050	2916	77.29
10	A	3043	2909	22.76
11	A	3042	2909	17.68
12	A	3022	2889	7.66
13	A	1535	1467	2.01
14	A	1514	1447	9.55
15	A	1511	1445	4.09
16	A	1507	1441	3.81
17	A	1498	1433	0.18
18	A	1494	1428	3.17
19	A	1423	1361	5.47
20	A	1403	1341	1.04
21	A	1357	1297	0.89
22	A	1350	1290	0.09
23	A	1339	1280	0.32
24	A	1333	1275	0.85
25	A	1308	1251	0.01
26	A	1273	1217	0.24
27	A	1260	1205	0.41
28	A	1224	1171	0.32
29	A	1214	1161	0.35
30	A	1174	1122	1.08
31	A	1117	1068	0.02
32	A	1064	1017	0.27
33	A	1034	988	0.80
34	A	1008	963	2.71
35	A	991	948	0.57
36	A	947	905	0.00
37	A	928	887	0.35
38	A	904	864	1.26
39	A	866	828	0.99
40	A	832	796	0.14
41	A	769	735	0.56
42	A	638	610	0.20
43	A	538	514	0.44
44	A	440	420	0.12
45	A	307	293	0.03
46	A	220	211	0.01
47	A	182	174	0.00
48	A	39	37	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37264.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35625.3 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-pVTZ

A	B	C
0.20997	0.09835	0.07417

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.691	-0.002	-1.454
C2	0.755	-0.000	-0.360
H3	0.192	-2.126	-0.338
H4	0.164	-1.322	1.225
C5	-0.054	-1.189	0.161
H6	0.191	2.125	-0.345
H7	0.167	1.327	1.221
C8	-0.054	1.190	0.158
H9	-1.903	1.155	-0.976
H10	-2.162	1.184	0.753
C11	-1.521	0.775	-0.028
H12	-2.166	-1.189	0.743
H13	-1.895	-1.151	-0.984
C14	-1.521	-0.776	-0.031
H15	2.736	0.881	-0.334
H16	2.736	-0.882	-0.332
H17	2.313	0.001	1.136
C18	2.219	-0.000	0.047

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0958	2.4511	3.0325	2.1386	2.4505	3.0323	2.1390	2.8808	3.7966	2.7447	3.7943	2.8694	2.7413	2.4931	2.4929	3.0556	2.1414
C2	1.0958		2.1994	2.1463	1.5294	2.1993	2.1462	1.5295	2.9631	3.3385	2.4276	3.3403	2.9560	2.4263	2.1689	2.1689	2.1600	1.5193
H3	2.4511	2.1994		1.7581	1.0902	4.2516	3.7891	3.3621	3.9454	4.2057	3.3840	2.7578	2.3927	2.2028	3.9395	2.8324	3.3466	2.9627
H4	3.0325	2.1463	1.7581		1.0940	3.7878	2.6489	2.7373	3.9056	3.4514	2.9680	2.3830	3.0250	2.1717	3.7283	3.0387	2.5254	2.7120
C5	2.1386	1.5294	1.0902	1.0940		3.3616	2.7391	2.3787	3.1948	3.2282	2.4589	2.1899	2.1685	1.5357	3.5099	2.8506	2.8236	2.5678
H6	2.4505	2.1993	4.2516	3.7878	3.3616		1.7579	1.0902	2.3920	2.7610	2.2031	4.2094	3.9364	3.3824	2.8334	3.9401	3.3481	2.9636
H7	3.0323	2.1462	3.7891	2.6489	2.7391	1.7579		1.0940	3.0237	2.3800	2.1719	3.4645	3.9063	2.9731	3.0357	3.7270	2.5237	2.7102
C8	2.1390	1.5295	3.3621	2.7373	2.3787	1.0902	1.0940		2.1695	2.1896	1.5361	3.2339	3.1900	2.4595	2.8503	3.5099	2.8234	2.5676
H9	2.8808	2.9631	3.9454	3.9056	3.1948	2.3920	3.0237	2.1695		1.7479	1.0902	2.9186	2.3068	2.1832	4.6915	5.1078	4.8547	4.4011
H10	3.7966	3.3385	4.2057	3.4514	3.2282	2.7610	2.3800	2.1896	1.7479		1.0892	2.3730	2.9224	2.2058	5.0261	5.4254	4.6444	4.5918
C11	2.7447	2.4276	3.3840	2.9680	2.4589	2.2031	2.1719	1.5361	1.0902	1.0892		2.2061	2.1829	1.5507	4.2700	4.5790	4.0815	3.8202
H12	3.7943	3.3403	2.7578	2.3830	2.1899	4.2094	3.4645	3.2339	2.9186	2.3730	2.2061		1.7480	1.0892	5.4291	5.0279	4.6512	4.5956
H13	2.8694	2.9560	2.3927	3.0250	2.1685	3.9364	3.9063	3.1900	2.3068	2.9224	2.1829	1.7480		1.0903	5.0996	4.6851	4.8513	4.3948
C14	2.7413	2.4263	2.2028	2.1717	1.5357	3.3824	2.9731	2.4595	2.1832	2.2058	1.5507	1.0892	1.0903		4.5781	4.2690	4.0824	3.8198
H15	2.4931	2.1689	3.9395	3.7283	3.5099	2.8334	3.0357	2.8503	4.6915	5.0261	4.2700	5.4291	5.0996	4.5781		1.7633	1.7646	1.0909
H16	2.4929	2.1689	2.8324	3.0387	2.8506	3.9401	3.7270	3.5099	5.1078	5.4254	4.5790	5.0279	4.6851	4.2690	1.7633		1.7646	1.0909
H17	3.0556	2.1600	3.3466	2.5254	2.8236	3.3481	2.5237	2.8234	4.8547	4.6444	4.0815	4.6512	4.8513	4.0824	1.7646	1.7646		1.0925
C18	2.1414	1.5193	2.9627	2.7120	2.5678	2.9636	2.7102	2.5676	4.4011	4.5918	3.8202	4.5956	4.3948	3.8198	1.0909	1.0909	1.0925

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	107.965	H1	C2	C8	107.984
H1	C2	C18	108.865	C2	C5	H3	113.118
C2	C5	H4	108.656	C2	C5	C14	104.665
C2	C8	H6	113.107	C2	C8	H7	108.642
C2	C8	C11	104.720	C2	C18	H15	111.330
C2	C18	H16	111.332	C2	C18	H17	110.520
H3	C5	H4	107.199	H3	C5	C14	112.943
H4	C5	C14	110.213	C5	C2	C8	102.088
C5	C2	C18	114.752	C5	C14	C11	105.629
C5	C14	H12	111.962	C5	C14	H13	110.176
H6	C8	H7	107.183	H6	C8	C11	112.943
H7	C8	C11	110.200	C8	C2	C18	114.737
C8	C11	H9	110.234	C8	C11	H10	111.906
C8	C11	C14	105.646	H9	C11	H10	106.646
H9	C11	C14	110.298	H10	C11	C14	112.164
C11	C14	H12	112.194	C11	C14	H13	110.275
H12	C14	H13	106.655	H15	C18	H16	107.835
H15	C18	H17	107.834	H16	C18	H17	107.838

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.091
2	C	-0.050
3	H	0.092
4	H	0.080
5	C	-0.175
6	H	0.092
7	H	0.081
8	C	-0.176
9	H	0.089
10	H	0.088
11	C	-0.185
12	H	0.088
13	H	0.089
14	C	-0.185
15	H	0.093
16	H	0.093
17	H	0.085
18	C	-0.291

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

	x	y	z	Total
	-0.011	-0.000	-0.096	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.819	-0.000	-0.289
y	-0.000	-40.283	-0.001
z	-0.289	-0.001	-39.127

Traceless
	x	y	z
x	-1.114	-0.000	-0.289
y	-0.000	-0.310	-0.001
z	-0.289	-0.001	1.424

Polar
3z²-r²	2.848
x²-y²	-0.536
xy	-0.000
xz	-0.289
yz	-0.001

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

	x	y	z
x	11.252	0.000	0.048
y	0.000	10.179	0.000
z	0.048	0.000	9.117

<r²> (average value of r²) Å²

<r²>	178.000
(<r²>)^1/2	13.342

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

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

States and conformations

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