CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-235.564924
Energy at 298.15K
HF Energy	-235.297689
Nuclear repulsion energy	252.777179

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	2986	102.17
2	A	3143	2982	33.29
3	A	3139	2978	25.67
4	A	3129	2969	9.04
5	A	3124	2964	7.32
6	A	3117	2957	45.20
7	A	3098	2939	45.31
8	A	3086	2927	19.65
9	A	3071	2913	72.39
10	A	3066	2908	10.43
11	A	3061	2904	21.62
12	A	3038	2882	11.25
13	A	1570	1490	0.74
14	A	1552	1472	9.05
15	A	1547	1468	2.04
16	A	1545	1466	1.07
17	A	1544	1465	1.15
18	A	1533	1455	0.03
19	A	1457	1383	2.30
20	A	1428	1354	0.70
21	A	1388	1317	1.96
22	A	1371	1301	0.02
23	A	1362	1292	0.18
24	A	1353	1284	1.89
25	A	1328	1260	0.04
26	A	1292	1225	0.23
27	A	1278	1212	0.60
28	A	1244	1180	0.31
29	A	1231	1168	0.44
30	A	1187	1126	0.76
31	A	1127	1070	0.03
32	A	1072	1017	0.28
33	A	1042	988	0.67
34	A	1017	965	2.18
35	A	999	948	0.60
36	A	951	902	0.03
37	A	936	888	0.19
38	A	909	862	0.89
39	A	869	825	0.87
40	A	835	792	0.23
41	A	774	734	0.63
42	A	634	602	0.36
43	A	537	509	0.49
44	A	435	412	0.16
45	A	305	289	0.04
46	A	244	231	0.00
47	A	181	172	0.01
48	A	30	28	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37661.5 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 35729.4 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.20847	0.09758	0.07360

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.697	-0.002	-1.460
C2	0.757	-0.001	-0.363
H3	0.194	-2.134	-0.339
H4	0.166	-1.328	1.230
C5	-0.054	-1.194	0.163
H6	0.193	2.132	-0.347
H7	0.169	1.334	1.226
C8	-0.054	1.194	0.160
H9	-1.912	1.160	-0.979
H10	-2.169	1.189	0.756
C11	-1.528	0.778	-0.028
H12	-2.174	-1.195	0.746
H13	-1.904	-1.156	-0.988
C14	-1.528	-0.779	-0.032
H15	2.747	0.884	-0.335
H16	2.747	-0.885	-0.333
H17	2.322	0.001	1.139
C18	2.227	-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		1.0994	2.4605	3.0459	2.1493	2.4596	3.0457	2.1496	2.8962	3.8141	2.7587	3.8118	2.8843	2.7552	2.5004	2.5002	3.0658	2.1481
C2	1.0994		2.2066	2.1559	1.5357	2.2064	2.1559	1.5358	2.9753	3.3516	2.4377	3.3534	2.9680	2.4363	2.1772	2.1772	2.1688	1.5255
H3	2.4605	2.2066		1.7642	1.0946	4.2663	3.8043	3.3746	3.9617	4.2227	3.3978	2.7690	2.4043	2.2126	3.9524	2.8417	3.3575	2.9722
H4	3.0459	2.1559	1.7642		1.0974	3.8028	2.6615	2.7485	3.9226	3.4660	2.9815	2.3924	3.0382	2.1819	3.7422	3.0499	2.5350	2.7219
C5	2.1493	1.5357	1.0946	1.0974		3.3740	2.7505	2.3879	3.2087	3.2411	2.4695	2.1982	2.1790	1.5431	3.5226	2.8612	2.8333	2.5768
H6	2.4596	2.2064	4.2663	3.8028	3.3740		1.7640	1.0946	2.4034	2.7723	2.2129	4.2265	3.9522	3.3961	2.8427	3.9529	3.3593	2.9731
H7	3.0457	2.1559	3.8043	2.6615	2.7505	1.7640		1.0974	3.0370	2.3894	2.1821	3.4799	3.9234	2.9870	3.0466	3.7410	2.5335	2.7201
C8	2.1496	1.5358	3.3746	2.7485	2.3879	1.0946	1.0974		2.1801	2.1979	1.5435	3.2470	3.2037	2.4701	2.8608	3.5226	2.8333	2.5767
H9	2.8962	2.9753	3.9617	3.9226	3.2087	2.4034	3.0370	2.1801		1.7549	1.0942	2.9306	2.3156	2.1917	4.7111	5.1285	4.8744	4.4191
H10	3.8141	3.3516	4.2227	3.4660	3.2411	2.7723	2.3894	2.1979	1.7549		1.0934	2.3840	2.9346	2.2151	5.0449	5.4457	4.6618	4.6088
C11	2.7587	2.4377	3.3978	2.9815	2.4695	2.2129	2.1821	1.5435	1.0942	1.0934		2.2155	2.1914	1.5571	4.2872	4.5972	4.0980	3.8355
H12	3.8118	3.3534	2.7690	2.3924	2.1982	4.2265	3.4799	3.2470	2.9306	2.3840	2.2155		1.7550	1.0934	5.4496	5.0468	4.6687	4.6126
H13	2.8843	2.9680	2.4043	3.0382	2.1790	3.9522	3.9234	3.2037	2.3156	2.9346	2.1914	1.7550		1.0942	5.1201	4.7044	4.8708	4.4126
C14	2.7552	2.4363	2.2126	2.1819	1.5431	3.3961	2.9870	2.4701	2.1917	2.2151	1.5571	1.0934	1.0942		4.5962	4.2862	4.0989	3.8349
H15	2.5004	2.1772	3.9524	3.7422	3.5226	2.8427	3.0466	2.8608	4.7111	5.0449	4.2872	5.4496	5.1201	4.5962		1.7687	1.7701	1.0947
H16	2.5002	2.1772	2.8417	3.0499	2.8612	3.9529	3.7410	3.5226	5.1285	5.4457	4.5972	5.0468	4.7044	4.2862	1.7687		1.7701	1.0947
H17	3.0658	2.1688	3.3575	2.5350	2.8333	3.3593	2.5335	2.8333	4.8744	4.6618	4.0980	4.6687	4.8708	4.0989	1.7701	1.7701		1.0956
C18	2.1481	1.5255	2.9722	2.7219	2.5768	2.9731	2.7201	2.5767	4.4191	4.6088	3.8355	4.6126	4.4126	3.8349	1.0947	1.0947	1.0956

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	108.155	H1	C2	C8	108.171
H1	C2	C18	108.755	C2	C5	H3	112.978
C2	C5	H4	108.786	C2	C5	C14	104.618
C2	C8	H6	112.961	C2	C8	H7	108.774
C2	C8	C11	104.675	C2	C18	H15	111.325
C2	C18	H16	111.325	C2	C18	H17	110.610
H3	C5	H4	107.187	H3	C5	C14	112.934
H4	C5	C14	110.304	C5	C2	C8	102.054
C5	C2	C18	114.656	C5	C14	C11	105.605
C5	C14	H12	111.834	C5	C14	H13	110.265
H6	C8	H7	107.173	H6	C8	C11	112.928
H7	C8	C11	110.296	C8	C2	C18	114.640
C8	C11	H9	110.323	C8	C11	H10	111.781
C8	C11	C14	105.624	H9	C11	H10	106.679
H9	C11	C14	110.290	H10	C11	C14	112.200
C11	C14	H12	112.233	C11	C14	H13	110.268
H12	C14	H13	106.688	H15	C18	H16	107.767
H15	C18	H17	107.828	H16	C18	H17	107.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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