CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-234.535677
Energy at 298.15K	-234.549513
HF Energy	-234.535677
Nuclear repulsion energy	252.002502

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3010	60.89
2	A	3158	2993	9.34
3	A	3157	2992	15.62
4	A	3150	2986	24.92
5	A	3145	2981	25.35
6	A	3144	2980	18.62
7	A	3114	2951	28.62
8	A	3100	2938	14.72
9	A	3097	2935	42.46
10	A	3088	2927	17.69
11	A	3082	2921	2.79
12	A	3073	2913	19.19
13	A	1579	1496	4.74
14	A	1572	1490	12.28
15	A	1564	1482	6.12
16	A	1556	1475	7.88
17	A	1554	1473	6.08
18	A	1544	1463	0.19
19	A	1469	1392	9.98
20	A	1417	1343	3.61
21	A	1387	1315	0.02
22	A	1376	1304	2.10
23	A	1372	1301	0.67
24	A	1364	1292	3.60
25	A	1354	1283	0.01
26	A	1307	1239	0.81
27	A	1292	1224	0.27
28	A	1247	1182	0.83
29	A	1242	1177	0.60
30	A	1183	1121	4.48
31	A	1124	1066	0.40
32	A	1086	1030	2.62
33	A	1036	982	0.40
34	A	1026	973	4.98
35	A	1016	963	0.57
36	A	963	913	0.33
37	A	929	881	0.65
38	A	897	850	3.22
39	A	869	824	1.47
40	A	840	796	0.49
41	A	775	735	1.72
42	A	651	617	0.68
43	A	546	518	0.83
44	A	442	419	0.37
45	A	315	298	0.19
46	A	239	227	0.00
47	A	183	173	0.02
48	A	35	33	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37915.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35936.6 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/3-21G*

A	B	C
0.20642	0.09722	0.07333

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.692	-0.002	-1.473
C2	0.760	-0.001	-0.375
H3	0.198	-2.139	-0.335
H4	0.170	-1.312	1.235
C5	-0.050	-1.198	0.165
H6	0.197	2.138	-0.342
H7	0.174	1.317	1.231
C8	-0.050	1.199	0.162
H9	-1.909	1.162	-0.984
H10	-2.171	1.190	0.762
C11	-1.533	0.784	-0.028
H12	-2.175	-1.195	0.752
H13	-1.901	-1.158	-0.992
C14	-1.533	-0.784	-0.032
H15	2.747	0.887	-0.329
H16	2.747	-0.888	-0.327
H17	2.303	0.001	1.145
C18	2.228	-0.000	0.051

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0996	2.4713	3.0527	2.1598	2.4705	3.0526	2.1601	2.8911	3.8225	2.7670	3.8202	2.8796	2.7636	2.5148	2.5146	3.0745	2.1638
C2	1.0996		2.2117	2.1585	1.5436	2.2117	2.1584	1.5437	2.9736	3.3614	2.4480	3.3632	2.9664	2.4466	2.1775	2.1775	2.1671	1.5293
H3	2.4713	2.2117		1.7748	1.0944	4.2774	3.7946	3.3841	3.9700	4.2308	3.4110	2.7760	2.4083	2.2191	3.9572	2.8401	3.3476	2.9746
H4	3.0527	2.1585	1.7748		1.0982	3.7933	2.6287	2.7389	3.9202	3.4591	2.9813	2.3979	3.0453	2.1871	3.7310	3.0429	2.5062	2.7123
C5	2.1598	1.5436	1.0944	1.0982		3.3836	2.7408	2.3969	3.2165	3.2490	2.4826	2.2045	2.1829	1.5516	3.5242	2.8577	2.8178	2.5770
H6	2.4705	2.2117	4.2774	3.7933	3.3836		1.7747	1.0943	2.4074	2.7792	2.2194	4.2345	3.9609	3.4094	2.8411	3.9577	3.3494	2.9755
H7	3.0526	2.1584	3.7946	2.6287	2.7408	1.7747		1.0982	3.0442	2.3950	2.1873	3.4724	3.9210	2.9866	3.0398	3.7298	2.5046	2.7105
C8	2.1601	1.5437	3.3841	2.7389	2.3969	1.0943	1.0982		2.1840	2.2042	1.5520	3.2548	3.2116	2.4832	2.8573	3.5242	2.8178	2.5769
H9	2.8911	2.9736	3.9700	3.9202	3.2165	2.4074	3.0442	2.1840		1.7655	1.0946	2.9395	2.3208	2.1992	4.7100	5.1299	4.8605	4.4200
H10	3.8225	3.3614	4.2308	3.4591	3.2490	2.7792	2.3950	2.2042	1.7655		1.0935	2.3847	2.9432	2.2209	5.0471	5.4493	4.6456	4.6126
C11	2.7670	2.4480	3.4110	2.9813	2.4826	2.2194	2.1873	1.5520	1.0946	1.0935		2.2213	2.1989	1.5674	4.2925	4.6052	4.0877	3.8431
H12	3.8202	3.3632	2.7760	2.3979	2.2045	4.2345	3.4724	3.2548	2.9395	2.3847	2.2213		1.7657	1.0935	5.4531	5.0490	4.6524	4.6164
H13	2.8796	2.9664	2.4083	3.0453	2.1829	3.9609	3.9210	3.2116	2.3208	2.9432	2.1989	1.7657		1.0947	5.1217	4.7036	4.8570	4.4137
C14	2.7636	2.4466	2.2191	2.1871	1.5516	3.4094	2.9866	2.4832	2.1992	2.2209	1.5674	1.0935	1.0947		4.6043	4.2916	4.0887	3.8426
H15	2.5148	2.1775	3.9572	3.7310	3.5242	2.8411	3.0398	2.8573	4.7100	5.0471	4.2925	5.4531	5.1217	4.6043		1.7750	1.7764	1.0958
H16	2.5146	2.1775	2.8401	3.0429	2.8577	3.9577	3.7298	3.5242	5.1299	5.4493	4.6052	5.0490	4.7036	4.2916	1.7750		1.7764	1.0958
H17	3.0745	2.1671	3.3476	2.5062	2.8178	3.3494	2.5046	2.8178	4.8605	4.6456	4.0877	4.6524	4.8570	4.0887	1.7764	1.7764		1.0971
C18	2.1638	1.5293	2.9746	2.7123	2.5770	2.9755	2.7105	2.5769	4.4200	4.6126	3.8431	4.6164	4.4137	3.8426	1.0958	1.0958	1.0971

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	108.433	H1	C2	C8	108.448
H1	C2	C18	109.710	C2	C5	H3	112.845
C2	C5	H4	108.407	C2	C5	C14	104.461
C2	C8	H6	112.831	C2	C8	H7	108.393
C2	C8	C11	104.517	C2	C18	H15	111.017
C2	C18	H16	111.018	C2	C18	H17	110.112
H3	C5	H4	108.089	H3	C5	C14	112.865
H4	C5	C14	110.076	C5	C2	C8	101.866
C5	C2	C18	113.991	C5	C14	C11	105.495
C5	C14	H12	111.736	C5	C14	H13	109.957
H6	C8	H7	108.075	H6	C8	C11	112.861
H7	C8	C11	110.066	C8	C2	C18	113.977
C8	C11	H9	110.013	C8	C11	H10	111.683
C8	C11	C14	105.512	H9	C11	H10	107.581
H9	C11	C14	110.142	H10	C11	C14	111.928
C11	C14	H12	111.960	C11	C14	H13	110.119
H12	C14	H13	107.589	H15	C18	H16	108.180
H15	C18	H17	108.206	H16	C18	H17	108.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	H	0.207
2	C	-0.259
3	H	0.205
4	H	0.203
5	C	-0.392
6	H	0.205
7	H	0.203
8	C	-0.392
9	H	0.211
10	H	0.210
11	C	-0.420
12	H	0.210
13	H	0.211
14	C	-0.420
15	H	0.204
16	H	0.204
17	H	0.199
18	C	-0.589

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	-0.057	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.100	0.000	-0.161
y	0.000	-39.767	-0.000
z	-0.161	-0.000	-38.909

Traceless
	x	y	z
x	-0.762	0.000	-0.161
y	0.000	-0.263	-0.000
z	-0.161	-0.000	1.024

Polar
3z²-r²	2.048
x²-y²	-0.333
xy	0.000
xz	-0.161
yz	-0.000

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

	x	y	z
x	9.207	0.000	-0.025
y	0.000	8.455	0.000
z	-0.025	0.000	7.837

<r²> (average value of r²) Å²

<r²>	179.393
(<r²>)^1/2	13.394

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

using model chemistry: wB97X-D/3-21G*

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/3-21G*

States and conformations

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