CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-251.182737
Energy at 298.15K	-251.196284
HF Energy	-250.249960
Nuclear repulsion energy	254.772319

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3343	0.76
2	A	3163	3005	67.46
3	A	3139	2982	8.77
4	A	3101	2946	36.42
5	A	3081	2928	26.50
6	A	2980	2832	59.70
7	A	1646	1564	29.51
8	A	1537	1460	2.76
9	A	1513	1438	5.13
10	A	1425	1354	20.77
11	A	1346	1279	0.07
12	A	1327	1261	0.49
13	A	1260	1197	1.34
14	A	1213	1153	2.34
15	A	1145	1088	6.83
16	A	1076	1023	0.05
17	A	1002	952	16.53
18	A	931	884	43.24
19	A	909	864	29.58
20	A	893	849	39.02
21	A	768	729	0.74
22	A	545	517	2.94
23	A	467	444	8.82
24	A	188	179	1.09
25	A	3611	3431	0.27
26	A	3146	2989	6.97
27	A	3130	2974	24.32
28	A	3089	2935	31.88
29	A	3078	2924	27.38
30	A	1509	1434	3.13
31	A	1497	1423	0.30
32	A	1411	1341	0.92
33	A	1344	1277	0.42
34	A	1299	1234	0.07
35	A	1294	1230	1.96
36	A	1236	1175	0.15
37	A	1206	1146	0.39
38	A	1062	1009	0.01
39	A	986	937	0.42
40	A	964	916	3.58
41	A	831	790	0.02
42	A	624	593	0.00
43	A	358	340	12.96
44	A	238	226	31.00
45	A	21	20	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35051.2 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 33305.7 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 MP2/6-311G**

A	B	C
0.21341	0.10038	0.07513

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.183	2.143	0.000
C2	0.464	0.708	0.000
H3	1.544	0.471	0.000
H4	0.624	2.568	0.811
H5	0.624	2.568	-0.811
C6	-0.185	-1.490	0.779
C7	-0.185	-1.490	-0.779
C8	-0.185	-0.005	-1.187
C9	-0.185	-0.005	1.187
H10	-1.046	-2.022	-1.191
H11	-1.046	-2.022	1.191
H12	0.713	-1.989	1.157
H13	0.713	-1.989	-1.157
H14	-1.208	0.379	-1.275
H15	-1.208	0.379	1.275
H16	0.331	0.178	-2.136
H17	0.331	0.178	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4621	2.1555	1.0168	1.0168	3.7335	3.7335	2.4808	2.4808	4.5029	4.5029	4.3235	4.3235	2.5830	2.5830	2.9056	2.9056
C2	1.4621		1.1058	2.0360	2.0360	2.4203	2.4203	1.5285	1.5285	3.3395	3.3395	2.9454	2.9454	2.1280	2.1280	2.2045	2.2045
H3	2.1555	1.1058		2.4292	2.4292	2.7279	2.7279	2.1500	2.1500	3.7875	3.7875	2.8431	2.8431	3.0343	3.0343	2.4737	2.4737
H4	1.0168	2.0360	2.4292		1.6217	4.1387	4.4333	3.3565	2.7235	5.2797	4.9001	4.5717	4.9653	3.5361	2.8929	3.8056	2.7487
H5	1.0168	2.0360	2.4292	1.6217		4.4333	4.1387	2.7235	3.3565	4.9001	5.2797	4.9653	4.5717	2.8929	3.5361	2.7487	3.8056
C6	3.7335	2.4203	2.7279	4.1387	4.4333		1.5574	2.4637	1.5406	2.2151	1.0934	1.0946	2.1915	2.9594	2.1878	3.3976	2.2116
C7	3.7335	2.4203	2.7279	4.4333	4.1387	1.5574		1.5406	2.4637	1.0934	2.2151	2.1915	1.0946	2.1878	2.9594	2.2116	3.3976
C8	2.4808	1.5285	2.1500	3.3565	2.7235	2.4637	1.5406		2.3736	2.1938	3.2356	3.1998	2.1783	1.0963	2.6935	1.0954	3.3673
C9	2.4808	1.5285	2.1500	2.7235	3.3565	1.5406	2.4637	2.3736		3.2356	2.1938	2.1783	3.1998	2.6935	1.0963	3.3673	1.0954
H10	4.5029	3.3395	3.7875	5.2797	4.9001	2.2151	1.0934	2.1938	3.2356		2.3829	2.9347	1.7598	2.4078	3.4459	2.7622	4.2201
H11	4.5029	3.3395	3.7875	4.9001	5.2797	1.0934	2.2151	3.2356	2.1938	2.3829		1.7598	2.9347	3.4459	2.4078	4.2201	2.7622
H12	4.3235	2.9454	2.8431	4.5717	4.9653	1.0946	2.1915	3.1998	2.1783	2.9347	1.7598		2.3145	3.9004	3.0514	3.9608	2.4086
H13	4.3235	2.9454	2.8431	4.9653	4.5717	2.1915	1.0946	2.1783	3.1998	1.7598	2.9347	2.3145		3.0514	3.9004	2.4086	3.9608
H14	2.5830	2.1280	3.0343	3.5361	2.8929	2.9594	2.1878	1.0963	2.6935	2.4078	3.4459	3.9004	3.0514		2.5501	1.7745	3.7473
H15	2.5830	2.1280	3.0343	2.8929	3.5361	2.1878	2.9594	2.6935	1.0963	3.4459	2.4078	3.0514	3.9004	2.5501		3.7473	1.7745
H16	2.9056	2.2045	2.4737	3.8056	2.7487	3.3976	2.2116	1.0954	3.3673	2.7622	4.2201	3.9608	2.4086	1.7745	3.7473		4.2717
H17	2.9056	2.2045	2.4737	2.7487	3.8056	2.2116	3.3976	3.3673	1.0954	4.2201	2.7622	2.4086	3.9608	3.7473	1.7745	4.2717

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.426	N1	C2	C8	112.086
N1	C2	C9	112.086	C2	N1	H4	109.120
C2	N1	H5	109.120	C2	C8	C7	104.112
C2	C8	H14	107.182	C2	C8	H16	113.283
C2	C9	C6	104.112	C2	C9	H15	107.182
C2	C9	H17	113.283	H3	C2	C8	108.336
H3	C2	C9	108.336	H4	N1	H5	105.771
C6	C7	C8	105.360	C6	C7	H10	112.179
C6	C7	H13	110.233	C6	C9	H15	111.010
C6	C9	H17	112.986	C7	C6	C9	105.360
C7	C6	H11	112.179	C7	C6	H12	110.233
C7	C8	H14	111.010	C7	C8	H16	112.986
C8	C2	C9	101.869	C8	C7	H10	111.665
C8	C7	H13	110.364	C9	C6	H11	111.665
C9	C6	H12	110.364	H10	C7	H13	107.086
H11	C6	H12	107.086	H14	C8	H16	108.125
H15	C9	H17	108.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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

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 C5H11N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)