CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	no

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-195.972842
Energy at 298.15K
HF Energy	-195.224133
Nuclear repulsion energy	188.193093

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3005	87.86
2	A	3156	2991	16.00
3	A	3154	2990	21.74
4	A	3146	2982	12.22
5	A	3139	2976	23.93
6	A	3107	2945	43.63
7	A	3093	2932	39.74
8	A	3091	2930	16.68
9	A	3084	2923	34.46
10	A	3080	2920	21.17
11	A	1541	1461	0.15
12	A	1515	1436	2.74
13	A	1514	1435	3.26
14	A	1503	1425	4.77
15	A	1498	1420	0.07
16	A	1377	1306	0.11
17	A	1373	1301	0.06
18	A	1368	1296	0.08
19	A	1350	1279	0.63
20	A	1304	1236	0.04
21	A	1290	1223	0.77
22	A	1257	1191	0.06
23	A	1237	1173	0.38
24	A	1219	1156	0.21
25	A	1195	1132	0.00
26	A	1079	1023	0.04
27	A	1065	1010	0.00
28	A	1016	963	0.51
29	A	982	931	1.21
30	A	935	887	2.02
31	A	926	878	2.41
32	A	911	864	0.71
33	A	890	844	0.50
34	A	840	797	0.10
35	A	780	739	0.39
36	A	610	578	0.03
37	A	553	524	0.51
38	A	278	264	0.03
39	A	12i	11i	0.01

Unscaled Zero Point Vibrational Energy (zpe) 31307.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 29676.7 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 MP2/TZVP

A	B	C
0.21838	0.21821	0.12653

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-0.963	0.263
C2	-0.033	1.283	0.130
C3	-1.254	0.338	0.015
C4	-0.674	-1.084	-0.159
C5	1.179	0.423	-0.249
H6	0.076	1.630	1.159
H7	-0.132	2.166	-0.502
H8	-1.888	0.606	-0.831
H9	-1.874	0.401	0.910
H10	-0.723	-1.383	-1.208
H11	-1.221	-1.830	0.420
H12	1.416	-1.763	-0.140
H13	0.876	-0.989	1.354
H14	1.295	0.390	-1.336
H15	2.110	0.799	0.175

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.3968	2.4383	1.5312	1.5272	2.8362	3.3516	3.2936	3.0649	2.1544	2.1980	1.0911	1.0940	2.1546	2.2020
C2	2.3968		1.5484	2.4690	1.5334	1.0922	1.0906	2.1961	2.1856	3.0619	3.3439	3.3837	2.7357	2.1701	2.1977
C3	2.4383	1.5484		1.5456	2.4486	2.1794	2.2068	1.0907	1.0909	2.1773	2.2051	3.4012	2.8445	2.8855	3.3998
C4	1.5312	2.4690	1.5456		2.3897	3.1093	3.3129	2.1869	2.1884	1.0926	1.0907	2.1976	2.1679	2.7269	3.3779
C5	1.5272	1.5334	2.4486	2.3897		2.1585	2.1954	3.1267	3.2657	2.7927	3.3583	2.2014	2.1571	1.0938	1.0910
H6	2.8362	1.0922	2.1794	3.1093	2.1585		1.7583	2.9781	2.3187	3.9150	3.7682	3.8729	2.7455	3.0419	2.4080
H7	3.3516	1.0906	2.2068	3.3129	2.1954	1.7583		2.3721	2.8544	3.6669	4.2428	4.2385	3.7965	2.4257	2.7120
H8	3.2936	2.1961	1.0907	2.1869	3.1267	2.9781	2.3721		1.7536	2.3357	2.8181	4.1240	3.8676	3.2298	4.1277
H9	3.0649	2.1856	1.0909	2.1884	3.2657	2.3187	2.8544	1.7536		2.9994	2.3754	4.0758	3.1134	3.8846	4.0713
H10	2.1544	3.0619	2.1773	1.0926	2.7927	3.9150	3.6669	2.3357	2.9994		1.7601	2.4214	3.0462	2.6896	3.8351
H11	2.1980	3.3439	2.2051	1.0907	3.3583	3.7682	4.2428	2.8181	2.3754	1.7601		2.6966	2.4450	3.7869	4.2506
H12	1.0911	3.3837	3.4012	2.1976	2.2014	3.8729	4.2385	4.1240	4.0758	2.4214	2.6966		1.7668	2.4664	2.6732
H13	1.0940	2.7357	2.8445	2.1679	2.1571	2.7455	3.7965	3.8676	3.1134	3.0462	2.4450	1.7668		3.0518	2.4713
H14	2.1546	2.1701	2.8855	2.7269	1.0938	3.0419	2.4257	3.2298	3.8846	2.6896	3.7869	2.4664	3.0518		1.7659
H15	2.2020	2.1977	3.3998	3.3779	1.0910	2.4080	2.7120	4.1277	4.0713	3.8351	4.2506	2.6732	2.4713	1.7659

picture of Cyclopentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	104.839	C1	C4	H10	109.254
C1	C4	H11	112.850	C1	C5	C2	103.092
C1	C5	H14	109.473	C1	C5	H15	113.455
C2	C3	C4	105.882	C2	C3	H8	111.460
C2	C3	H9	110.616	C2	C5	H14	110.262
C2	C5	H15	112.646	C3	C2	C5	105.222
C3	C2	H6	110.043	C3	C2	H7	112.327
C3	C4	H10	110.049	C3	C4	H11	112.385
C4	C1	C5	102.772	C4	C1	H12	112.794
C4	C1	H13	110.233	C4	C3	H8	110.925
C4	C3	H9	111.031	C5	C1	H12	113.398
C5	C1	H13	109.659	C5	C2	H6	109.440
C5	C2	H7	112.485	H6	C2	H7	107.320
H8	C3	H9	106.990	H10	C4	H11	107.443
H12	C1	H13	107.920	H14	C5	H15	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-195.972845
Energy at 298.15K
HF Energy	-195.224135
Nuclear repulsion energy	188.189091

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3005	87.66
2	A	3155	2991	16.42
3	A	3154	2990	21.33
4	A	3146	2982	12.12
5	A	3140	2976	24.16
6	A	3107	2945	44.11
7	A	3095	2934	29.98
8	A	3089	2928	28.59
9	A	3085	2924	30.06
10	A	3080	2920	22.95
11	A	1541	1461	0.16
12	A	1515	1436	3.13
13	A	1514	1435	2.82
14	A	1503	1425	4.79
15	A	1498	1420	0.08
16	A	1378	1306	0.10
17	A	1372	1301	0.06
18	A	1368	1296	0.08
19	A	1350	1279	0.67
20	A	1305	1237	0.14
21	A	1288	1221	0.63
22	A	1259	1194	0.17
23	A	1235	1171	0.26
24	A	1221	1157	0.24
25	A	1194	1132	0.00
26	A	1080	1024	0.04
27	A	1064	1009	0.00
28	A	1016	963	0.53
29	A	982	931	1.21
30	A	935	887	1.99
31	A	926	878	2.47
32	A	911	864	0.67
33	A	890	844	0.49
34	A	840	796	0.11
35	A	780	740	0.37
36	A	610	578	0.04
37	A	553	524	0.51
38	A	278	263	0.03
39	A	10	9	0.01

Unscaled Zero Point Vibrational Energy (zpe) 31319.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 29687.3 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/TZVP

A	B	C
0.21838	0.21820	0.12652

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.214	0.325	-0.232
C2	-0.752	-1.023	-0.186
C3	-1.224	0.427	0.044
C4	0.064	1.287	0.101
C5	0.707	-1.024	0.272
H6	-0.791	-1.262	-1.251
H7	-1.370	-1.751	0.340
H8	-1.775	0.506	0.982
H9	-1.897	0.756	-0.749
H10	0.201	1.688	1.107
H11	0.024	2.136	-0.581
H12	2.159	0.632	0.218
H13	1.360	0.272	-1.314
H14	0.756	-1.052	1.365
H15	1.275	-1.873	-0.112

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.3835	2.4556	1.5354	1.5269	2.7530	3.3634	3.2314	3.1830	2.1630	2.1951	1.0909	1.0934	2.1580	2.2022
C2	2.3835		1.5419	2.4658	1.5289	1.0927	1.0906	2.1789	2.1890	3.1508	3.2768	3.3720	2.7225	2.1632	2.1987
C3	2.4556	1.5419		1.5497	2.4264	2.1722	2.2031	1.0908	1.0906	2.1798	2.2070	3.3934	2.9239	2.8029	3.3998
C4	1.5354	2.4658	1.5497		2.4046	3.0095	3.3676	2.1839	2.2025	1.0921	1.0906	2.1975	2.1707	2.7473	3.3903
C5	1.5269	1.5289	2.4264	2.4046		2.1502	2.2013	3.0011	3.3156	2.8827	3.3443	2.2028	2.1508	1.0940	1.0913
H6	2.7530	1.0927	2.1722	3.0095	2.1502		1.7622	3.0134	2.3554	3.9055	3.5589	3.8015	2.6440	3.0468	2.4368
H7	3.3634	1.0906	2.2031	3.3676	2.2013	1.7622		2.3812	2.7836	3.8580	4.2314	4.2593	3.7797	2.4613	2.6854
H8	3.2314	2.1789	1.0908	2.1839	3.0011	3.0134	2.3812		1.7527	2.3064	2.8880	4.0094	3.8937	2.9975	4.0198
H9	3.1830	2.1890	1.0906	2.2025	3.3156	2.3554	2.7836	1.7527		2.9524	2.3720	4.1715	3.3416	3.8443	4.1685
H10	2.1630	3.1508	2.1798	1.0921	2.8827	3.9055	3.8580	2.3064	2.9524		1.7559	2.3955	3.0354	2.8083	3.9146
H11	2.1951	3.2768	2.2070	1.0906	3.3443	3.5589	4.2314	2.8880	2.3720	1.7559		2.7312	2.4078	3.8069	4.2261
H12	1.0909	3.3720	3.3934	2.1975	2.2028	3.8015	4.2593	4.0094	4.1715	2.3955	2.7312		1.7653	2.4733	2.6770
H13	1.0934	2.7225	2.9239	2.1707	2.1508	2.6440	3.7797	3.8937	3.3416	3.0354	2.4078	1.7653		3.0494	2.4609
H14	2.1580	2.1632	2.8029	2.7473	1.0940	3.0468	2.4613	2.9975	3.8443	2.8083	3.8069	2.4733	3.0494		1.7676
H15	2.2022	2.1987	3.3998	3.3903	1.0913	2.4368	2.6854	4.0198	4.1685	3.9146	4.2261	2.6770	2.4609	1.7676

picture of Cyclopentane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.493	C1	C4	H10	109.668
C1	C4	H11	112.321	C1	C5	C2	102.519
C1	C5	H14	109.750	C1	C5	H15	113.473
C2	C3	C4	105.795	C2	C3	H8	110.536
C2	C3	H9	111.355	C2	C5	H14	110.014
C2	C5	H15	113.033	C3	C2	C5	104.397
C3	C2	H6	109.899	C3	C2	H7	112.491
C3	C4	H10	109.996	C3	C4	H11	112.250
C4	C1	C5	103.482	C4	C1	H12	112.498
C4	C1	H13	110.199	C4	C3	H8	110.396
C4	C3	H9	111.887	C5	C1	H12	113.544
C5	C1	H13	109.216	C5	C2	H6	109.069
C5	C2	H7	113.299	H6	C2	H7	107.634
H8	C3	H9	106.928	H10	C4	H11	107.124
H12	C1	H13	107.842	H14	C5	H15	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 ()

	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 C5H10 (Cyclopentane)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for C₅H₁₀ (Cyclopentane)