CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-235.835823
Energy at 298.15K	-235.849528
Nuclear repulsion energy	253.087983

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2992	117.79
2	A	3100	2984	39.65
3	A	3095	2979	34.68
4	A	3089	2973	16.51
5	A	3084	2969	6.78
6	A	3076	2961	50.34
7	A	3060	2946	52.05
8	A	3046	2933	20.90
9	A	3031	2918	89.42
10	A	3024	2911	11.44
11	A	3022	2909	24.73
12	A	2999	2887	8.85
13	A	1531	1474	2.18
14	A	1514	1457	13.26
15	A	1508	1452	4.54
16	A	1504	1448	3.55
17	A	1504	1448	3.86
18	A	1492	1437	0.22
19	A	1420	1367	5.64
20	A	1395	1343	1.03
21	A	1355	1305	0.83
22	A	1342	1292	0.22
23	A	1335	1285	0.41
24	A	1326	1277	0.89
25	A	1304	1255	0.04
26	A	1271	1223	0.37
27	A	1254	1208	0.41
28	A	1224	1179	0.40
29	A	1210	1165	0.39
30	A	1168	1125	1.33
31	A	1114	1072	0.00
32	A	1060	1021	0.35
33	A	1029	991	1.00
34	A	1004	966	3.21
35	A	983	946	0.99
36	A	935	900	0.01
37	A	925	890	0.33
38	A	903	869	1.46
39	A	861	829	1.24
40	A	820	789	0.27
41	A	759	731	0.89
42	A	629	606	0.31
43	A	532	512	0.57
44	A	426	410	0.21
45	A	302	291	0.04
46	A	232	224	0.00
47	A	179	172	0.02
48	A	32	31	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37055.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35673.2 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 B3PW91/6-311G*

A	B	C
0.20904	0.09786	0.07379

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.696	-0.002	-1.460
C2	0.757	-0.001	-0.361
H3	0.193	-2.132	-0.341
H4	0.166	-1.331	1.227
C5	-0.055	-1.191	0.161
H6	0.191	2.130	-0.349
H7	0.170	1.337	1.223
C8	-0.055	1.192	0.158
H9	-1.913	1.159	-0.976
H10	-2.166	1.189	0.756
C11	-1.525	0.776	-0.027
H12	-2.171	-1.194	0.745
H13	-1.904	-1.155	-0.985
C14	-1.524	-0.776	-0.031
H15	2.746	0.882	-0.334
H16	2.746	-0.883	-0.331
H17	2.324	0.001	1.139
C18	2.222	-0.000	0.048

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1006	2.4577	3.0442	2.1458	2.4567	3.0440	2.1461	2.8965	3.8106	2.7548	3.8080	2.8837	2.7511	2.5006	2.5004	3.0664	2.1449
C2	1.1006		2.2049	2.1546	1.5329	2.2047	2.1545	1.5331	2.9755	3.3477	2.4333	3.3497	2.9675	2.4318	2.1763	2.1763	2.1688	1.5207
H3	2.4577	2.2049		1.7610	1.0946	4.2621	3.8052	3.3701	3.9584	4.2183	3.3918	2.7649	2.4017	2.2091	3.9502	2.8425	3.3589	2.9688
H4	3.0442	2.1546	1.7610		1.0981	3.8036	2.6684	2.7493	3.9215	3.4653	2.9786	2.3895	3.0351	2.1786	3.7409	3.0479	2.5380	2.7188
C5	2.1458	1.5329	1.0946	1.0981		3.3695	2.7516	2.3832	3.2044	3.2363	2.4627	2.1946	2.1757	1.5381	3.5202	2.8611	2.8355	2.5726
H6	2.4567	2.2047	4.2621	3.8036	3.3695		1.7607	1.0945	2.4007	2.7686	2.2094	4.2224	3.9480	3.3900	2.8437	3.9508	3.3608	2.9698
H7	3.0440	2.1545	3.8052	2.6684	2.7516	1.7607		1.0980	3.0337	2.3863	2.1789	3.4804	3.9225	2.9846	3.0444	3.7395	2.5362	2.7168
C8	2.1461	1.5331	3.3701	2.7493	2.3832	1.0945	1.0980		2.1768	2.1943	1.5385	3.2427	3.1989	2.4633	2.8608	3.5202	2.8354	2.5724
H9	2.8965	2.9755	3.9584	3.9215	3.2044	2.4007	3.0337	2.1768		1.7512	1.0945	2.9272	2.3140	2.1889	4.7115	5.1279	4.8749	4.4148
H10	3.8106	3.3477	4.2183	3.4653	3.2363	2.7686	2.3863	2.1943	1.7512		1.0935	2.3830	2.9315	2.2124	5.0410	5.4411	4.6599	4.6011
C11	2.7548	2.4333	3.3918	2.9786	2.4627	2.2094	2.1789	1.5385	1.0945	1.0935		2.2128	2.1886	1.5526	4.2832	4.5919	4.0953	3.8269
H12	3.8080	3.3497	2.7649	2.3895	2.1946	4.2224	3.4804	3.2427	2.9272	2.3830	2.2128		1.7513	1.0935	5.4453	5.0430	4.6675	4.6053
H13	2.8837	2.9675	2.4017	3.0351	2.1757	3.9480	3.9225	3.1989	2.3140	2.9315	2.1886	1.7513		1.0945	5.1187	4.7042	4.8710	4.4077
C14	2.7511	2.4318	2.2091	2.1786	1.5381	3.3900	2.9846	2.4633	2.1889	2.2124	1.5526	1.0935	1.0945		4.5909	4.2820	4.0963	3.8264
H15	2.5006	2.1763	3.9502	3.7409	3.5202	2.8437	3.0444	2.8608	4.7115	5.0410	4.2832	5.4453	5.1187	4.5909		1.7651	1.7671	1.0947
H16	2.5004	2.1763	2.8425	3.0479	2.8611	3.9508	3.7395	3.5202	5.1279	5.4411	4.5919	5.0430	4.7042	4.2820	1.7651		1.7671	1.0947
H17	3.0664	2.1688	3.3589	2.5380	2.8355	3.3608	2.5362	2.8354	4.8749	4.6599	4.0953	4.6675	4.8710	4.0963	1.7671	1.7671		1.0960
C18	2.1449	1.5207	2.9688	2.7188	2.5726	2.9698	2.7168	2.5724	4.4148	4.6011	3.8269	4.6053	4.4077	3.8264	1.0947	1.0947	1.0960

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	108.007	H1	C2	C8	108.023
H1	C2	C18	108.762	C2	C5	H3	113.043
C2	C5	H4	108.829	C2	C5	C14	104.723
C2	C8	H6	113.022	C2	C8	H7	108.817
C2	C8	C11	104.784	C2	C18	H15	111.591
C2	C18	H16	111.591	C2	C18	H17	110.914
H3	C5	H4	106.858	H3	C5	C14	113.014
H4	C5	C14	110.354	C5	C2	C8	102.025
C5	C2	C18	114.799	C5	C14	C11	105.652
C5	C14	H12	111.904	C5	C14	H13	110.337
H6	C8	H7	106.839	H6	C8	C11	113.009
H7	C8	C11	110.349	C8	C2	C18	114.783
C8	C11	H9	110.399	C8	C11	H10	111.846
C8	C11	C14	105.672	H9	C11	H10	106.329
H9	C11	C14	110.367	H10	C11	C14	112.296
C11	C14	H12	112.331	C11	C14	H13	110.343
H12	C14	H13	106.339	H15	C18	H16	107.458
H15	C18	H17	107.539	H16	C18	H17	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	H	0.208
2	C	-0.258
3	H	0.219
4	H	0.212
5	C	-0.420
6	H	0.219
7	H	0.212
8	C	-0.421
9	H	0.220
10	H	0.221
11	C	-0.435
12	H	0.221
13	H	0.220
14	C	-0.436
15	H	0.220
16	H	0.220
17	H	0.211
18	C	-0.634

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

	x	y	z	Total
	-0.012	-0.000	-0.084	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.959	-0.000	-0.270
y	-0.000	-40.379	-0.001
z	-0.270	-0.001	-39.210

Traceless
	x	y	z
x	-1.164	-0.000	-0.270
y	-0.000	-0.295	-0.001
z	-0.270	-0.001	1.459

Polar
3z²-r²	2.917
x²-y²	-0.580
xy	-0.000
xz	-0.270
yz	-0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	178.902
(<r²>)^1/2	13.375

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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