CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.960116
Energy at 298.15K	-235.973824
HF Energy	-235.960116
Nuclear repulsion energy	252.860395

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	2989	96.97
2	A	3077	2977	35.12
3	A	3073	2973	35.10
4	A	3070	2970	13.97
5	A	3066	2966	9.19
6	A	3058	2959	54.53
7	A	3046	2947	49.22
8	A	3034	2935	13.56
9	A	3018	2920	78.84
10	A	3011	2913	12.31
11	A	3007	2909	21.32
12	A	2979	2882	9.37
13	A	1522	1472	1.64
14	A	1503	1454	10.02
15	A	1499	1450	2.67
16	A	1497	1448	1.60
17	A	1496	1447	3.68
18	A	1489	1441	0.01
19	A	1413	1368	3.06
20	A	1389	1344	1.77
21	A	1351	1307	0.74
22	A	1337	1293	0.19
23	A	1332	1289	0.28
24	A	1321	1278	1.03
25	A	1307	1264	0.00
26	A	1268	1227	0.34
27	A	1247	1206	0.50
28	A	1216	1177	0.35
29	A	1206	1167	0.30
30	A	1155	1118	1.10
31	A	1099	1063	0.11
32	A	1043	1010	0.33
33	A	1016	983	0.54
34	A	994	961	2.10
35	A	982	951	0.26
36	A	930	900	0.00
37	A	913	884	0.44
38	A	886	857	1.04
39	A	850	822	0.69
40	A	815	789	0.13
41	A	757	732	0.50
42	A	632	611	0.17
43	A	531	514	0.42
44	A	426	412	0.15
45	A	304	294	0.03
46	A	228	221	0.00
47	A	175	170	0.00
48	A	33	32	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36843.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35646.2 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 B3LYP/aug-cc-pVTZ

A	B	C
0.20848	0.09758	0.07351

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.707	-0.002	-1.457
C2	0.760	-0.000	-0.362
H3	0.187	-2.128	-0.356
H4	0.169	-1.342	1.216
C5	-0.055	-1.195	0.155
H6	0.186	2.126	-0.364
H7	0.173	1.348	1.212
C8	-0.054	1.196	0.152
H9	-1.920	1.157	-0.968
H10	-2.161	1.187	0.763
C11	-1.528	0.778	-0.024
H12	-2.165	-1.192	0.754
H13	-1.913	-1.153	-0.976
C14	-1.527	-0.778	-0.027
H15	2.747	0.881	-0.325
H16	2.747	-0.882	-0.323
H17	2.319	0.001	1.143
C18	2.225	-0.000	0.054

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0966	2.4497	3.0380	2.1450	2.4488	3.0378	2.1453	2.9129	3.8168	2.7670	3.8146	2.9017	2.7638	2.4946	2.4945	3.0591	2.1422
C2	1.0966		2.2031	2.1535	1.5353	2.2029	2.1535	1.5354	2.9819	3.3476	2.4400	3.3494	2.9749	2.4388	2.1743	2.1743	2.1666	1.5233
H3	2.4497	2.2031		1.7575	1.0909	4.2543	3.8128	3.3708	3.9509	4.2139	3.3906	2.7646	2.3971	2.2071	3.9503	2.8472	3.3650	2.9747
H4	3.0380	2.1535	1.7575		1.0945	3.8114	2.6899	2.7610	3.9222	3.4686	2.9852	2.3843	3.0291	2.1776	3.7366	3.0375	2.5359	2.7164
C5	2.1450	1.5353	1.0909	1.0945		3.3702	2.7629	2.3905	3.2053	3.2373	2.4685	2.1936	2.1756	1.5412	3.5199	2.8597	2.8358	2.5762
H6	2.4488	2.2029	4.2543	3.8114	3.3702		1.7573	1.0909	2.3963	2.7678	2.2074	4.2175	3.9417	3.3889	2.8483	3.9508	3.3666	2.9756
H7	3.0378	2.1535	3.8128	2.6899	2.7629	1.7573		1.0944	3.0279	2.3815	2.1778	3.4818	3.9230	2.9904	3.0345	3.7354	2.5344	2.7147
C8	2.1453	1.5354	3.3708	2.7610	2.3905	1.0909	1.0944		2.1765	2.1933	1.5416	3.2429	3.2005	2.4691	2.8594	3.5199	2.8356	2.5761
H9	2.9129	2.9819	3.9509	3.9222	3.2053	2.3963	3.0279	2.1765		1.7485	1.0908	2.9228	2.3105	2.1874	4.7198	5.1341	4.8747	4.4238
H10	3.8168	3.3476	4.2139	3.4686	3.2373	2.7678	2.3815	2.1933	1.7485		1.0899	2.3788	2.9265	2.2108	5.0366	5.4359	4.6494	4.5989
C11	2.7670	2.4400	3.3906	2.9852	2.4685	2.2074	2.1778	1.5416	1.0908	1.0899		2.2112	2.1872	1.5557	4.2870	4.5956	4.0940	3.8337
H12	3.8146	3.3494	2.7646	2.3843	2.1936	4.2175	3.4818	3.2429	2.9228	2.3788	2.2112		1.7486	1.0899	5.4396	5.0385	4.6561	4.6027
H13	2.9017	2.9749	2.3971	3.0291	2.1756	3.9417	3.9230	3.2005	2.3105	2.9265	2.1872	1.7486		1.0909	5.1262	4.7135	4.8714	4.4177
C14	2.7638	2.4388	2.2071	2.1776	1.5412	3.3889	2.9904	2.4691	2.1874	2.2108	1.5557	1.0899	1.0909		4.5947	4.2861	4.0950	3.8333
H15	2.4946	2.1743	3.9503	3.7366	3.5199	2.8483	3.0345	2.8594	4.7198	5.0366	4.2870	5.4396	5.1262	4.5947		1.7622	1.7641	1.0917
H16	2.4945	2.1743	2.8472	3.0375	2.8597	3.9508	3.7354	3.5199	5.1341	5.4359	4.5956	5.0385	4.7135	4.2861	1.7622		1.7642	1.0917
H17	3.0591	2.1666	3.3650	2.5359	2.8358	3.3666	2.5344	2.8356	4.8747	4.6494	4.0940	4.6561	4.8714	4.0950	1.7641	1.7642		1.0929
C18	2.1422	1.5233	2.9747	2.7164	2.5762	2.9756	2.7147	2.5761	4.4238	4.5989	3.8337	4.6027	4.4177	3.8333	1.0917	1.0917	1.0929

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	108.014	H1	C2	C8	108.030
H1	C2	C18	108.606	C2	C5	H3	112.950
C2	C5	H4	108.795	C2	C5	C14	104.880
C2	C8	H6	112.933	C2	C8	H7	108.785
C2	C8	C11	104.933	C2	C18	H15	111.432
C2	C18	H16	111.433	C2	C18	H17	110.743
H3	C5	H4	107.066	H3	C5	C14	112.851
H4	C5	C14	110.270	C5	C2	C8	102.248
C5	C2	C18	114.769	C5	C14	C11	105.704
C5	C14	H12	111.826	C5	C14	H13	110.323
H6	C8	H7	107.053	H6	C8	C11	112.847
H7	C8	C11	110.263	C8	C2	C18	114.754
C8	C11	H9	110.377	C8	C11	H10	111.774
C8	C11	C14	105.720	H9	C11	H10	106.605
H9	C11	C14	110.250	H10	C11	C14	112.171
C11	C14	H12	112.202	C11	C14	H13	110.228
H12	C14	H13	106.612	H15	C18	H16	107.625
H15	C18	H17	107.714	H16	C18	H17	107.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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