CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-44.361072
Energy at 298.15K	-44.374566
HF Energy	-43.530739
Nuclear repulsion energy	142.121945

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3476	3312	2.13
2	A	3156	3007	89.83
3	A	3132	2984	10.06
4	A	3091	2945	42.78
5	A	3071	2926	33.62
6	A	2983	2842	66.62
7	A	1715	1634	43.48
8	A	1559	1485	2.62
9	A	1534	1462	5.79
10	A	1424	1357	18.63
11	A	1353	1289	0.18
12	A	1329	1267	0.59
13	A	1264	1205	1.91
14	A	1215	1158	2.66
15	A	1127	1074	9.69
16	A	1073	1022	0.16
17	A	1004	957	32.10
18	A	938	893	81.13
19	A	911	868	13.58
20	A	889	847	13.53
21	A	760	724	0.84
22	A	540	515	2.99
23	A	461	439	10.82
24	A	181	173	1.33
25	A	3576	3407	0.01
26	A	3139	2991	8.89
27	A	3123	2976	24.77
28	A	3078	2933	54.05
29	A	3068	2923	26.46
30	A	1531	1459	3.52
31	A	1518	1447	0.90
32	A	1420	1353	1.43
33	A	1351	1287	0.34
34	A	1298	1237	0.27
35	A	1294	1233	1.21
36	A	1237	1178	0.18
37	A	1208	1151	0.72
38	A	1060	1010	0.05
39	A	981	934	0.36
40	A	958	913	4.93
41	A	824	785	0.00
42	A	619	590	0.00
43	A	352	335	12.82
44	A	237	226	39.32
45	A	27	26	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35041.2 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 33387.2 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 MP2/CEP-121G*

A	B	C
0.21105	0.09922	0.07421

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.049	1.884	0.000
C2	0.000	0.842	0.000
H3	1.025	1.260	0.000
H4	-0.919	2.486	0.817
H5	-0.919	2.486	-0.817
C6	0.671	-1.363	0.783
C7	0.671	-1.363	-0.783
C8	-0.144	-0.112	-1.195
C9	-0.144	-0.112	1.195
H10	0.236	-2.281	-1.194
H11	0.236	-2.281	1.194
H12	1.697	-1.296	1.164
H13	1.697	-1.296	-1.164
H14	-1.211	-0.354	-1.296
H15	-1.211	-0.354	1.296
H16	0.197	0.325	-2.143
H17	0.197	0.325	2.143

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4784	2.1654	1.0226	1.0226	3.7570	3.7570	2.4959	2.4959	4.5187	4.5187	4.3593	4.3593	2.5908	2.5908	2.9277	2.9277
C2	1.4784		1.1070	2.0528	2.0528	2.4342	2.4342	1.5357	1.5357	3.3512	3.3512	2.9671	2.9671	2.1386	2.1386	2.2128	2.2128
H3	2.1654	1.1070		2.4389	2.4389	2.7603	2.7603	2.1627	2.1627	3.8189	3.8189	2.8875	2.8875	3.0464	3.0464	2.4802	2.4802
H4	1.0226	2.0528	2.4389		1.6330	4.1648	4.4612	3.3756	2.7371	5.3004	4.9189	4.6113	5.0066	3.5510	2.8945	3.8302	2.7700
H5	1.0226	2.0528	2.4389	1.6330		4.4612	4.1648	2.7371	3.3756	4.9189	5.3004	5.0066	4.6113	2.8945	3.5510	2.7700	3.8302
C6	3.7570	2.4342	2.7603	4.1648	4.4612		1.5652	2.4783	1.5496	2.2220	1.0956	1.0966	2.2015	2.9800	2.1964	3.4106	2.2192
C7	3.7570	2.4342	2.7603	4.4612	4.1648	1.5652		1.5496	2.4783	1.0956	2.2220	2.2015	1.0966	2.1964	2.9800	2.2192	3.4106
C8	2.4959	1.5357	2.1627	3.3756	2.7371	2.4783	1.5496		2.3901	2.2018	3.2487	3.2183	2.1893	1.0981	2.7202	1.0976	3.3833
C9	2.4959	1.5357	2.1627	2.7371	3.3756	1.5496	2.4783	2.3901		3.2487	2.2018	2.1893	3.2183	2.7202	1.0981	3.3833	1.0976
H10	4.5187	3.3512	3.8189	5.3004	4.9189	2.2220	1.0956	2.2018	3.2487		2.3874	2.9437	1.7627	2.4115	3.4645	2.7732	4.2334
H11	4.5187	3.3512	3.8189	4.9189	5.3004	1.0956	2.2220	3.2487	2.2018	2.3874		1.7627	2.9437	3.4645	2.4115	4.2334	2.7732
H12	4.3593	2.9671	2.8875	4.6113	5.0066	1.0966	2.2015	3.2183	2.1893	2.9437	1.7627		2.3281	3.9234	3.0593	3.9764	2.4156
H13	4.3593	2.9671	2.8875	5.0066	4.6113	2.2015	1.0966	2.1893	3.2183	1.7627	2.9437	2.3281		3.0593	3.9234	2.4156	3.9764
H14	2.5908	2.1386	3.0464	3.5510	2.8945	2.9800	2.1964	1.0981	2.7202	2.4115	3.4645	3.9234	3.0593		2.5915	1.7770	3.7766
H15	2.5908	2.1386	3.0464	2.8945	3.5510	2.1964	2.9800	2.7202	1.0981	3.4645	2.4115	3.0593	3.9234	2.5915		3.7766	1.7770
H16	2.9277	2.2128	2.4802	3.8302	2.7700	3.4106	2.2192	1.0976	3.3833	2.7732	4.2334	3.9764	2.4156	1.7770	3.7766		4.2852
H17	2.9277	2.2128	2.4802	2.7700	3.8302	2.2192	3.4106	3.3833	1.0976	4.2334	2.7732	2.4156	3.9764	3.7766	1.7770	4.2852

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.981	N1	C2	C8	111.786
N1	C2	C9	111.786	C2	N1	H4	108.966
C2	N1	H5	108.966	C2	C8	C7	104.180
C2	C8	H14	107.420	C2	C8	H16	113.296
C2	C9	C6	104.180	C2	C9	H15	107.420
C2	C9	H17	113.296	H3	C2	C8	108.758
H3	C2	C9	108.758	H4	N1	H5	105.962
C6	C7	C8	105.435	C6	C7	H10	112.039
C6	C7	H13	110.356	C6	C9	H15	110.958
C6	C9	H17	112.811	C7	C6	C9	105.435
C7	C6	H11	112.039	C7	C6	H12	110.356
C7	C8	H14	110.958	C7	C8	H16	112.811
C8	C2	C9	102.183	C8	C7	H10	111.537
C8	C7	H13	110.483	C9	C6	H11	111.537
C9	C6	H12	110.483	H10	C7	H13	107.043
H11	C6	H12	107.043	H14	C8	H16	108.056
H15	C9	H17	108.056

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/CEP-121G*

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 C5H11N (Cyclopentanamine)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)