CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.802136
Energy at 298.15K
HF Energy	-235.802136
Nuclear repulsion energy	252.525713

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3000	109.57
2	A	3035	2989	39.01
3	A	3030	2984	39.09
4	A	3028	2981	17.80
5	A	3023	2977	8.25
6	A	3015	2969	55.81
7	A	3000	2954	58.68
8	A	2987	2942	19.30
9	A	2969	2924	93.69
10	A	2962	2917	13.01
11	A	2960	2914	26.55
12	A	2934	2889	9.91
13	A	1489	1466	1.44
14	A	1473	1451	9.59
15	A	1466	1443	0.58
16	A	1466	1443	1.44
17	A	1465	1443	4.19
18	A	1457	1435	0.05
19	A	1382	1361	2.53
20	A	1357	1337	1.63
21	A	1319	1299	1.01
22	A	1306	1286	0.04
23	A	1300	1280	0.46
24	A	1295	1275	1.14
25	A	1275	1256	0.01
26	A	1240	1221	0.30
27	A	1221	1202	0.52
28	A	1188	1169	0.40
29	A	1179	1161	0.25
30	A	1130	1113	1.00
31	A	1079	1063	0.13
32	A	1023	1007	0.34
33	A	998	982	0.53
34	A	975	960	2.03
35	A	963	948	0.28
36	A	913	899	0.00
37	A	897	883	0.48
38	A	868	855	1.09
39	A	835	822	0.62
40	A	800	787	0.12
41	A	742	731	0.42
42	A	619	609	0.17
43	A	522	514	0.42
44	A	422	415	0.14
45	A	299	294	0.03
46	A	222	219	0.00
47	A	173	170	0.00
48	A	20i	20i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36162.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 35608.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.20790	0.09744	0.07344

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.700	-0.002	-1.463
C2	0.759	-0.000	-0.364
H3	0.193	-2.134	-0.347
H4	0.170	-1.333	1.226
C5	-0.054	-1.195	0.159
H6	0.192	2.133	-0.354
H7	0.173	1.338	1.222
C8	-0.054	1.196	0.156
H9	-1.917	1.160	-0.977
H10	-2.168	1.190	0.761
C11	-1.529	0.779	-0.026
H12	-2.172	-1.195	0.752
H13	-1.909	-1.156	-0.985
C14	-1.529	-0.780	-0.029
H15	2.750	0.885	-0.329
H16	2.750	-0.886	-0.328
H17	2.317	0.001	1.144
C18	2.227	-0.000	0.050

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1009	2.4589	3.0463	2.1500	2.4581	3.0462	2.1503	2.9034	3.8195	2.7643	3.8174	2.8927	2.7611	2.5047	2.5046	3.0678	2.1500
C2	1.1009		2.2072	2.1561	1.5371	2.2071	2.1560	1.5372	2.9805	3.3542	2.4411	3.3559	2.9738	2.4399	2.1786	2.1786	2.1678	1.5248
H3	2.4589	2.2072		1.7653	1.0948	4.2664	3.8099	3.3767	3.9620	4.2254	3.3997	2.7721	2.4052	2.2136	3.9557	2.8447	3.3605	2.9743
H4	3.0463	2.1561	1.7653		1.0986	3.8086	2.6707	2.7546	3.9265	3.4706	2.9857	2.3929	3.0396	2.1829	3.7408	3.0445	2.5297	2.7185
C5	2.1500	1.5371	1.0948	1.0986		3.3762	2.7565	2.3911	3.2102	3.2435	2.4716	2.1990	2.1797	1.5432	3.5253	2.8626	2.8330	2.5776
H6	2.4581	2.2071	4.2664	3.8086	3.3762		1.7651	1.0948	2.4044	2.7752	2.2139	4.2288	3.9533	3.3982	2.8457	3.9562	3.3620	2.9751
H7	3.0462	2.1560	3.8099	2.6707	2.7565	1.7651		1.0986	3.0384	2.3902	2.1831	3.4832	3.9273	2.9907	3.0416	3.7396	2.5282	2.7168
C8	2.1503	1.5372	3.3767	2.7546	2.3911	1.0948	1.0986		2.1806	2.1987	1.5436	3.2489	3.2056	2.4722	2.8623	3.5253	2.8329	2.5775
H9	2.9034	2.9805	3.9620	3.9265	3.2102	2.4044	3.0384	2.1806		1.7564	1.0949	2.9322	2.3159	2.1932	4.7190	5.1362	4.8751	4.4237
H10	3.8195	3.3542	4.2254	3.4706	3.2435	2.7752	2.3902	2.1987	1.7564		1.0939	2.3849	2.9358	2.2168	5.0462	5.4476	4.6559	4.6082
C11	2.7643	2.4411	3.3997	2.9857	2.4716	2.2139	2.1831	1.5436	1.0949	1.0939		2.2172	2.1930	1.5592	4.2908	4.6012	4.0951	3.8368
H12	3.8174	3.3559	2.7721	2.3929	2.1990	4.2288	3.4832	3.2489	2.9322	2.3849	2.2172		1.7565	1.0939	5.4512	5.0479	4.6623	4.6117
H13	2.8927	2.9738	2.4052	3.0396	2.1797	3.9533	3.9273	3.2056	2.3159	2.9358	2.1930	1.7565		1.0949	5.1285	4.7130	4.8719	4.4178
C14	2.7611	2.4399	2.2136	2.1829	1.5432	3.3982	2.9907	2.4722	2.1932	2.2168	1.5592	1.0939	1.0949		4.6004	4.2898	4.0960	3.8363
H15	2.5047	2.1786	3.9557	3.7408	3.5253	2.8457	3.0416	2.8623	4.7190	5.0462	4.2908	5.4512	5.1285	4.6004		1.7707	1.7715	1.0957
H16	2.5046	2.1786	2.8447	3.0445	2.8626	3.9562	3.7396	3.5253	5.1362	5.4476	4.6012	5.0479	4.7130	4.2898	1.7707		1.7715	1.0957
H17	3.0678	2.1678	3.3605	2.5297	2.8330	3.3620	2.5282	2.8329	4.8751	4.6559	4.0951	4.6623	4.8719	4.0960	1.7715	1.7715		1.0971
C18	2.1500	1.5248	2.9743	2.7185	2.5776	2.9751	2.7168	2.5775	4.4237	4.6082	3.8368	4.6117	4.4178	3.8363	1.0957	1.0957	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	108.042	H1	C2	C8	108.058
H1	C2	C18	108.863	C2	C5	H3	112.921
C2	C5	H4	108.636	C2	C5	C14	104.763
C2	C8	H6	112.906	C2	C8	H7	108.626
C2	C8	C11	104.814	C2	C18	H15	111.426
C2	C18	H16	111.427	C2	C18	H17	110.482
H3	C5	H4	107.187	H3	C5	C14	112.990
H4	C5	C14	110.301	C5	C2	C8	102.120
C5	C2	C18	114.670	C5	C14	C11	105.627
C5	C14	H12	111.865	C5	C14	H13	110.263
H6	C8	H7	107.173	H6	C8	C11	112.985
H7	C8	C11	110.295	C8	C2	C18	114.657
C8	C11	H9	110.315	C8	C11	H10	111.815
C8	C11	C14	105.643	H9	C11	H10	106.734
H9	C11	C14	110.226	H10	C11	C14	112.161
C11	C14	H12	112.190	C11	C14	H13	110.205
H12	C14	H13	106.740	H15	C18	H16	107.798
H15	C18	H17	107.772	H16	C18	H17	107.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.230
2	C	0.725
3	H	0.125
4	H	0.029
5	C	-0.341
6	H	0.124
7	H	0.031
8	C	-0.338
9	H	0.038
10	H	0.100
11	C	-0.246
12	H	0.101
13	H	0.037
14	C	-0.241
15	H	0.080
16	H	0.081
17	H	0.135
18	C	-0.672

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

	x	y	z	Total
	-0.008	-0.001	-0.105	0.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.464	-0.000	-0.306
y	-0.000	-40.841	-0.001
z	-0.306	-0.001	-39.590

Traceless
	x	y	z
x	-1.248	-0.000	-0.306
y	-0.000	-0.314	-0.001
z	-0.306	-0.001	1.562

Polar
3z²-r²	3.124
x²-y²	-0.623
xy	-0.000
xz	-0.306
yz	-0.001

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

	x	y	z
x	12.387	0.000	0.072
y	0.000	11.109	0.000
z	0.072	0.000	9.740

<r²> (average value of r²) Å²

<r²>	179.818
(<r²>)^1/2	13.410

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

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