CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-251.198599
Energy at 298.15K
HF Energy	-250.269577
Nuclear repulsion energy	255.324124

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	3521	3338	0.22
2	A	3170	3005	67.69
3	A	3146	2982	8.92
4	A	3109	2947	39.60
5	A	3088	2927	26.70
6	A	2993	2837	57.15
7	A	1653	1567	33.46
8	A	1539	1459	2.87
9	A	1512	1434	4.96
10	A	1426	1352	23.36
11	A	1356	1286	0.24
12	A	1333	1264	0.44
13	A	1262	1196	1.62
14	A	1216	1153	1.75
15	A	1141	1082	9.24
16	A	1073	1017	0.12
17	A	1002	950	11.06
18	A	927	878	27.31
19	A	906	859	18.22
20	A	884	838	78.95
21	A	772	732	0.34
22	A	546	518	3.52
23	A	465	441	9.07
24	A	187	178	1.03
25	A	3620	3431	0.94
26	A	3153	2989	6.60
27	A	3138	2974	28.32
28	A	3097	2936	29.50
29	A	3084	2923	28.24
30	A	1511	1432	3.09
31	A	1497	1419	0.34
32	A	1414	1340	0.94
33	A	1351	1281	0.37
34	A	1301	1233	0.79
35	A	1293	1226	0.30
36	A	1235	1170	0.10
37	A	1212	1149	0.53
38	A	1059	1003	0.01
39	A	996	944	0.06
40	A	963	913	3.96
41	A	835	792	0.05
42	A	625	593	0.02
43	A	356	337	10.92
44	A	220	209	33.82
45	A	10i	10i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35087.8 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 33259.7 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
0.21442	0.10076	0.07539

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.456	2.108	0.000
C2	0.500	0.646	0.000
H3	1.525	0.264	0.000
H4	0.960	2.447	0.811
H5	0.960	2.447	-0.811
C6	-0.272	-1.459	0.783
C7	-0.272	-1.459	-0.783
C8	-0.272	0.022	-1.159
C9	-0.272	0.022	1.159
H10	-1.087	-2.011	-1.253
H11	-1.087	-2.011	1.253
H12	0.676	-1.895	1.098
H13	0.676	-1.895	-1.098
H14	-1.284	0.422	-1.103
H15	-1.284	0.422	1.103
H16	0.138	0.211	-2.153
H17	0.138	0.211	2.153

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4627	2.1311	1.0133	1.0133	3.7236	3.7236	2.4945	2.4945	4.5731	4.5731	4.1566	4.1566	2.6624	2.6624	2.8866	2.8866
C2	1.4627		1.0941	2.0284	2.0284	2.3744	2.3744	1.5255	1.5255	3.3382	3.3382	2.7736	2.7736	2.1089	2.1089	2.2257	2.2257
H3	2.1311	1.0941		2.3964	2.3964	2.6093	2.6093	2.1517	2.1517	3.6830	3.6830	2.5667	2.5667	3.0216	3.0216	2.5614	2.5614
H4	1.0133	2.0284	2.3964		1.6226	4.0956	4.3948	3.3583	2.7415	5.3217	4.9249	4.3606	4.7518	3.5779	3.0368	3.8026	2.7338
H5	1.0133	2.0284	2.3964	1.6226		4.3948	4.0956	2.7415	3.3583	4.9249	5.3217	4.7518	4.3606	3.0368	3.5779	2.7338	3.8026
C6	3.7236	2.3744	2.6093	4.0956	4.3948		1.5655	2.4426	1.5287	2.2613	1.0909	1.0897	2.1509	2.8490	2.1595	3.4020	2.1986
C7	3.7236	2.3744	2.6093	4.3948	4.0956	1.5655		1.5287	2.4426	1.0909	2.2613	2.1509	1.0897	2.1595	2.8490	2.1986	3.4020
C8	2.4945	1.5255	2.1517	3.3583	2.7415	2.4426	1.5287		2.3186	2.1925	3.2585	3.1100	2.1398	1.0894	2.5103	1.0908	3.3425
C9	2.4945	1.5255	2.1517	2.7415	3.3583	1.5287	2.4426	2.3186		3.2585	2.1925	2.1398	3.1100	2.5103	1.0894	3.3425	1.0908
H10	4.5731	3.3382	3.6830	5.3217	4.9249	2.2613	1.0909	2.1925	3.2585		2.5061	2.9411	1.7733	2.4447	3.3919	2.6917	4.2467
H11	4.5731	3.3382	3.6830	4.9249	5.3217	1.0909	2.2613	3.2585	2.1925	2.5061		1.7733	2.9411	3.3919	2.4447	4.2467	2.6917
H12	4.1566	2.7736	2.5667	4.3606	4.7518	1.0897	2.1509	3.1100	2.1398	2.9411	1.7733		2.1968	3.7487	3.0343	3.9108	2.4160
H13	4.1566	2.7736	2.5667	4.7518	4.3606	2.1509	1.0897	2.1398	3.1100	1.7733	2.9411	2.1968		3.0343	3.7487	2.4160	3.9108
H14	2.6624	2.1089	3.0216	3.5779	3.0368	2.8490	2.1595	1.0894	2.5103	2.4447	3.3919	3.7487	3.0343		2.2059	1.7796	3.5586
H15	2.6624	2.1089	3.0216	3.0368	3.5779	2.1595	2.8490	2.5103	1.0894	3.3919	2.4447	3.0343	3.7487	2.2059		3.5586	1.7796
H16	2.8866	2.2257	2.5614	3.8026	2.7338	3.4020	2.1986	1.0908	3.3425	2.6917	4.2467	3.9108	2.4160	1.7796	3.5586		4.3052
H17	2.8866	2.2257	2.5614	2.7338	3.8026	2.1986	3.4020	3.3425	1.0908	4.2467	2.6917	2.4160	3.9108	3.5586	1.7796	4.3052

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.120	N1	C2	C8	113.167
N1	C2	C9	113.167	C2	N1	H4	108.647
C2	N1	H5	108.647	C2	C8	C7	102.048
C2	C8	H14	106.309	C2	C8	H16	115.568
C2	C9	C6	102.048	C2	C9	H15	106.309
C2	C9	H17	115.568	H3	C2	C8	109.342
H3	C2	C9	109.342	H4	N1	H5	106.380
C6	C7	C8	104.260	C6	C7	H10	115.540
C6	C7	H13	106.838	C6	C9	H15	110.014
C6	C9	H17	113.073	C7	C6	C9	104.260
C7	C6	H11	115.540	C7	C6	H12	106.838
C7	C8	H14	110.014	C7	C8	H16	113.073
C8	C2	C9	98.917	C8	C7	H10	112.571
C8	C7	H13	108.447	C9	C6	H11	112.571
C9	C6	H12	108.447	H10	C7	H13	108.820
H11	C6	H12	108.820	H14	C8	H16	109.419
H15	C9	H17	109.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)