CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.185019
Energy at 298.15K	-235.198851
HF Energy	-234.238630
Nuclear repulsion energy	253.484695

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	2996	82.51
2	A	3157	2990	27.29
3	A	3153	2986	26.16
4	A	3144	2978	5.53
5	A	3135	2969	8.60
6	A	3129	2963	34.52
7	A	3103	2939	42.65
8	A	3091	2928	25.01
9	A	3074	2912	58.72
10	A	3068	2905	24.18
11	A	3065	2903	19.40
12	A	3052	2890	7.31
13	A	1561	1478	2.31
14	A	1541	1459	15.56
15	A	1534	1453	1.47
16	A	1533	1452	3.14
17	A	1533	1452	8.30
18	A	1521	1440	0.39
19	A	1444	1368	7.48
20	A	1417	1342	1.15
21	A	1377	1304	0.57
22	A	1358	1286	0.40
23	A	1355	1284	1.10
24	A	1345	1274	0.99
25	A	1312	1242	0.11
26	A	1286	1218	0.57
27	A	1275	1208	0.23
28	A	1241	1176	0.57
29	A	1227	1162	0.64
30	A	1190	1127	1.04
31	A	1139	1079	0.11
32	A	1083	1026	0.42
33	A	1047	991	1.02
34	A	1024	969	3.33
35	A	994	941	1.30
36	A	952	901	0.03
37	A	943	893	0.41
38	A	919	870	1.41
39	A	877	831	1.25
40	A	836	791	0.28
41	A	771	730	0.85
42	A	627	594	0.33
43	A	540	511	0.47
44	A	439	416	0.20
45	A	307	291	0.03
46	A	248	235	0.00
47	A	187	177	0.01
48	A	37	35	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37675.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35682.4 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 MP2=FULL/6-311G*

A	B	C
0.20970	0.09822	0.07417

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.680	-0.002	-1.460
C2	0.752	-0.001	-0.362
H3	0.200	-2.133	-0.317
H4	0.163	-1.303	1.241
C5	-0.053	-1.187	0.171
H6	0.199	2.131	-0.325
H7	0.166	1.309	1.237
C8	-0.053	1.187	0.168
H9	-1.892	1.159	-0.989
H10	-2.171	1.187	0.744
C11	-1.522	0.776	-0.033
H12	-2.175	-1.192	0.734
H13	-1.885	-1.155	-0.997
C14	-1.521	-0.777	-0.037
H15	2.737	0.883	-0.343
H16	2.737	-0.884	-0.341
H17	2.313	0.001	1.131
C18	2.218	-0.000	0.040

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1001	2.4647	3.0420	2.1450	2.4638	3.0419	2.1453	2.8611	3.7945	2.7362	3.7920	2.8495	2.7328	2.5030	2.5026	3.0627	2.1490
C2	1.1001		2.2029	2.1479	1.5298	2.2028	2.1478	1.5299	2.9549	3.3435	2.4254	3.3453	2.9477	2.4241	2.1730	2.1730	2.1600	1.5205
H3	2.4647	2.2029		1.7658	1.0946	4.2641	3.7761	3.3649	3.9583	4.2157	3.3926	2.7627	2.4006	2.2091	3.9413	2.8277	3.3339	2.9580
H4	3.0420	2.1479	1.7658		1.0975	3.7747	2.6116	2.7200	3.9063	3.4489	2.9642	2.3947	3.0365	2.1784	3.7306	3.0507	2.5174	2.7139
C5	2.1450	1.5298	1.0946	1.0975		3.3643	2.7220	2.3739	3.1986	3.2323	2.4600	2.1951	2.1722	1.5380	3.5124	2.8534	2.8164	2.5664
H6	2.4638	2.2028	4.2641	3.7747	3.3643		1.7655	1.0946	2.3997	2.7659	2.2094	4.2195	3.9491	3.3910	2.8285	3.9417	3.3358	2.9588
H7	3.0419	2.1478	3.7761	2.6116	2.7220	1.7655		1.0974	3.0354	2.3918	2.1787	3.4625	3.9072	2.9697	3.0472	3.7293	2.5159	2.7121
C8	2.1453	1.5299	3.3649	2.7200	2.3739	1.0946	1.0974		2.1732	2.1947	1.5384	3.2381	3.1937	2.4607	2.8529	3.5123	2.8165	2.5663
H9	2.8611	2.9549	3.9583	3.9063	3.1986	2.3997	3.0354	2.1732		1.7554	1.0939	2.9290	2.3149	2.1892	4.6825	5.1018	4.8499	4.3934
H10	3.7945	3.3435	4.2157	3.4489	3.2323	2.7659	2.3918	2.1947	1.7554		1.0931	2.3796	2.9328	2.2114	5.0363	5.4369	4.6545	4.6013
C11	2.7362	2.4254	3.3926	2.9642	2.4600	2.2094	2.1787	1.5384	1.0939	1.0931		2.2118	2.1890	1.5533	4.2715	4.5817	4.0822	3.8207
H12	3.7920	3.3453	2.7627	2.3947	2.1951	4.2195	3.4625	3.2381	2.9290	2.3796	2.2118		1.7556	1.0931	5.4405	5.0381	4.6611	4.6050
H13	2.8495	2.9477	2.4006	3.0365	2.1722	3.9491	3.9072	3.1937	2.3149	2.9328	2.1890	1.7556		1.0939	5.0936	4.6759	4.8462	4.3869
C14	2.7328	2.4241	2.2091	2.1784	1.5380	3.3910	2.9697	2.4607	2.1892	2.2114	1.5533	1.0931	1.0939		4.5807	4.2706	4.0830	3.8202
H15	2.5030	2.1730	3.9413	3.7306	3.5124	2.8285	3.0472	2.8529	4.6825	5.0363	4.2715	5.4405	5.0936	4.5807		1.7676	1.7693	1.0938
H16	2.5026	2.1730	2.8277	3.0507	2.8534	3.9417	3.7293	3.5123	5.1018	5.4369	4.5817	5.0381	4.6759	4.2706	1.7676		1.7694	1.0938
H17	3.0627	2.1600	3.3339	2.5174	2.8164	3.3358	2.5159	2.8165	4.8499	4.6545	4.0822	4.6611	4.8462	4.0830	1.7693	1.7694		1.0947
C18	2.1490	1.5205	2.9580	2.7139	2.5664	2.9588	2.7121	2.5663	4.3934	4.6013	3.8207	4.6050	4.3869	3.8202	1.0938	1.0938	1.0947

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	108.184	H1	C2	C8	108.202
H1	C2	C18	109.122	C2	C5	H3	113.109
C2	C5	H4	108.562	C2	C5	C14	104.402
C2	C8	H6	113.091	C2	C8	H7	108.550
C2	C8	C11	104.459	C2	C18	H15	111.401
C2	C18	H16	111.400	C2	C18	H17	110.306
H3	C5	H4	107.319	H3	C5	C14	113.017
H4	C5	C14	110.380	C5	C2	C8	101.766
C5	C2	C18	114.572	C5	C14	C11	105.460
C5	C14	H12	111.970	C5	C14	H13	110.098
H6	C8	H7	107.301	H6	C8	C11	113.012
H7	C8	C11	110.377	C8	C2	C18	114.556
C8	C11	H9	110.154	C8	C11	H10	111.915
C8	C11	C14	105.479	H9	C11	H10	106.770
H9	C11	C14	110.383	H10	C11	C14	112.190
C11	C14	H12	112.222	C11	C14	H13	110.361
H12	C14	H13	106.779	H15	C18	H16	107.803
H15	C18	H17	107.891	H16	C18	H17	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

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