CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-234.448105
Energy at 298.15K	-234.461744
HF Energy	-234.448105
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3032	88.79
2	A	3063	3011	15.01
3	A	3061	3009	20.98
4	A	3051	3000	39.95
5	A	3048	2997	23.80
6	A	3047	2995	26.48
7	A	3028	2977	41.15
8	A	3014	2963	21.54
9	A	3002	2951	53.91
10	A	2993	2942	22.69
11	A	2981	2931	16.31
12	A	2979	2929	12.69
13	A	1541	1514	7.55
14	A	1538	1512	3.74
15	A	1532	1506	3.43
16	A	1519	1493	4.76
17	A	1517	1491	2.17
18	A	1507	1482	0.59
19	A	1430	1405	4.61
20	A	1373	1350	2.27
21	A	1347	1324	0.53
22	A	1336	1314	0.75
23	A	1335	1312	0.52
24	A	1322	1299	0.95
25	A	1312	1289	0.04
26	A	1270	1249	0.48
27	A	1254	1233	0.27
28	A	1204	1184	0.67
29	A	1204	1183	0.34
30	A	1140	1121	3.71
31	A	1084	1066	0.28
32	A	1050	1033	2.17
33	A	994	977	0.50
34	A	993	976	3.18
35	A	980	963	0.42
36	A	928	912	0.23
37	A	896	880	0.58
38	A	861	846	2.66
39	A	838	823	0.87
40	A	809	795	0.36
41	A	750	737	1.28
42	A	628	617	0.59
43	A	528	519	0.78
44	A	428	420	0.38
45	A	304	299	0.16
46	A	232	228	0.00
47	A	178	175	0.03
48	A	21	21	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36765.5 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 36140.5 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 B97D3/3-21G

A	B	C
0.20430	0.09624	0.07260

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

Geometric Data calculated at B97D3/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.693	-0.002	-1.484
C2	0.763	-0.000	-0.382
H3	0.199	-2.149	-0.338
H4	0.174	-1.309	1.241
C5	-0.049	-1.204	0.166
H6	0.198	2.148	-0.345
H7	0.177	1.314	1.238
C8	-0.049	1.205	0.164
H9	-1.915	1.165	-0.991
H10	-2.179	1.195	0.769
C11	-1.542	0.789	-0.028
H12	-2.183	-1.199	0.760
H13	-1.908	-1.161	-0.999
C14	-1.541	-0.790	-0.031
H15	2.760	0.892	-0.326
H16	2.760	-0.893	-0.324
H17	2.301	0.001	1.153
C18	2.238	-0.000	0.052

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1040	2.4834	3.0668	2.1729	2.4826	3.0667	2.1732	2.8997	3.8420	2.7824	3.8399	2.8890	2.7793	2.5324	2.5322	3.0878	2.1786
C2	1.1040		2.2215	2.1667	1.5523	2.2214	2.1667	1.5524	2.9833	3.3780	2.4618	3.3796	2.9766	2.4605	2.1887	2.1887	2.1726	1.5378
H3	2.4834	2.2215		1.7888	1.0991	4.2964	3.8043	3.4002	3.9849	4.2501	3.4292	2.7899	2.4190	2.2295	3.9760	2.8523	3.3555	2.9876
H4	3.0668	2.1667	1.7888		1.1026	3.8030	2.6227	2.7441	3.9329	3.4682	2.9926	2.4081	3.0614	2.1976	3.7407	3.0519	2.4995	2.7180
C5	2.1729	1.5523	1.0991	1.1026		3.3998	2.7459	2.4095	3.2306	3.2646	2.4981	2.2152	2.1942	1.5612	3.5401	2.8689	2.8190	2.5873
H6	2.4826	2.2214	4.2964	3.8030	3.3998		1.7887	1.0990	2.4182	2.7929	2.2298	4.2536	3.9763	3.4278	2.8534	3.9765	3.3571	2.9886
H7	3.0667	2.1667	3.8043	2.6227	2.7459	1.7887		1.1026	3.0604	2.4053	2.1978	3.4807	3.9336	2.9976	3.0491	3.7395	2.4980	2.7164
C8	2.1732	1.5524	3.4002	2.7441	2.4095	1.0990	1.1026		2.1951	2.2149	1.5616	3.2701	3.2260	2.4987	2.8686	3.5400	2.8189	2.5872
H9	2.8997	2.9833	3.9849	3.9329	3.2306	2.4182	3.0604	2.1951		1.7804	1.0994	2.9547	2.3265	2.2096	4.7303	5.1517	4.8705	4.4378
H10	3.8420	3.3780	4.2501	3.4682	3.2646	2.7929	2.4053	2.2149	1.7804		1.0983	2.3943	2.9581	2.2328	5.0687	5.4732	4.6520	4.6319
C11	2.7824	2.4618	3.4292	2.9926	2.4981	2.2298	2.1978	1.5616	1.0994	1.0983		2.2332	2.2094	1.5788	4.3137	4.6289	4.0961	3.8621
H12	3.8399	3.3796	2.7899	2.4081	2.2152	4.2536	3.4807	3.2701	2.9547	2.3943	2.2332		1.7805	1.0983	5.4768	5.0704	4.6584	4.6354
H13	2.8890	2.9766	2.4190	3.0614	2.1942	3.9763	3.9336	3.2260	2.3265	2.9581	2.2094	1.7805		1.0995	5.1441	4.7243	4.8672	4.4318
C14	2.7793	2.4605	2.2295	2.1976	1.5612	3.4278	2.9976	2.4987	2.2096	2.2328	1.5788	1.0983	1.0995		4.6280	4.3127	4.0970	3.8616
H15	2.5324	2.1887	3.9760	3.7407	3.5401	2.8534	3.0491	2.8686	4.7303	5.0687	4.3137	5.4768	5.1441	4.6280		1.7856	1.7866	1.1011
H16	2.5322	2.1887	2.8523	3.0519	2.8689	3.9765	3.7395	3.5400	5.1517	5.4732	4.6289	5.0704	4.7243	4.3127	1.7856		1.7866	1.1011
H17	3.0878	2.1726	3.3555	2.4995	2.8190	3.3571	2.4980	2.8189	4.8705	4.6520	4.0961	4.6584	4.8672	4.0970	1.7866	1.7866		1.1019
C18	2.1786	1.5378	2.9876	2.7180	2.5873	2.9886	2.7164	2.5872	4.4378	4.6319	3.8621	4.6354	4.4318	3.8616	1.1011	1.1011	1.1019

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	108.323	H1	C2	C8	108.338
H1	C2	C18	109.671	C2	C5	H3	112.883
C2	C5	H4	108.272	C2	C5	C14	104.483
C2	C8	H6	112.868	C2	C8	H7	108.260
C2	C8	C11	104.538	C2	C18	H15	111.113
C2	C18	H16	111.114	C2	C18	H17	109.990
H3	C5	H4	108.032	H3	C5	C14	112.993
H4	C5	C14	110.071	C5	C2	C8	101.842
C5	C2	C18	114.123	C5	C14	C11	105.461
C5	C14	H12	111.790	C5	C14	H13	109.943
H6	C8	H7	108.018	H6	C8	C11	112.987
H7	C8	C11	110.065	C8	C2	C18	114.109
C8	C11	H9	110.000	C8	C11	H10	111.734
C8	C11	C14	105.478	H9	C11	H10	107.528
H9	C11	C14	110.100	H10	C11	C14	112.017
C11	C14	H12	112.051	C11	C14	H13	110.076
H12	C14	H13	107.535	H15	C18	H16	108.158
H15	C18	H17	108.180	H16	C18	H17	108.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	H	0.193
2	C	-0.239
3	H	0.189
4	H	0.191
5	C	-0.365
6	H	0.189
7	H	0.191
8	C	-0.365
9	H	0.197
10	H	0.194
11	C	-0.391
12	H	0.194
13	H	0.197
14	C	-0.391
15	H	0.192
16	H	0.192
17	H	0.189
18	C	-0.557

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

	x	y	z	Total
	0.013	0.000	-0.049	0.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.259	0.000	-0.148
y	0.000	-39.925	-0.000
z	-0.148	-0.000	-39.080

Traceless
	x	y	z
x	-0.757	0.000	-0.148
y	0.000	-0.255	-0.000
z	-0.148	-0.000	1.012

Polar
3z²-r²	2.024
x²-y²	-0.334
xy	0.000
xz	-0.148
yz	-0.000

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

	x	y	z
x	9.616	0.000	-0.027
y	0.000	8.715	0.000
z	-0.027	0.000	7.957

<r²> (average value of r²) Å²

<r²>	181.048
(<r²>)^1/2	13.455

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

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

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