CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-251.210010
Energy at 298.15K	-251.223609
HF Energy	-250.231947
Nuclear repulsion energy	255.139347

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	3532	3345	1.30
2	A	3166	2998	69.93
3	A	3142	2975	9.44
4	A	3106	2941	36.11
5	A	3086	2922	26.52
6	A	2982	2824	63.60
7	A	1738	1646	43.84
8	A	1563	1480	3.43
9	A	1539	1457	7.34
10	A	1437	1361	20.46
11	A	1358	1286	0.25
12	A	1339	1269	0.31
13	A	1274	1206	1.58
14	A	1227	1163	3.45
15	A	1154	1093	6.43
16	A	1086	1028	0.05
17	A	1016	962	22.94
18	A	939	890	65.85
19	A	919	870	30.19
20	A	899	852	30.33
21	A	774	733	1.29
22	A	550	521	3.00
23	A	475	449	11.13
24	A	191	181	1.27
25	A	3627	3435	0.12
26	A	3149	2982	6.41
27	A	3133	2967	22.25
28	A	3094	2930	37.07
29	A	3082	2919	27.97
30	A	1535	1454	5.19
31	A	1523	1443	0.90
32	A	1429	1353	0.57
33	A	1354	1282	1.03
34	A	1312	1243	0.11
35	A	1305	1236	1.63
36	A	1248	1182	0.44
37	A	1222	1158	0.73
38	A	1070	1014	0.12
39	A	998	945	0.10
40	A	974	922	4.71
41	A	838	794	0.00
42	A	631	598	0.00
43	A	358	339	12.72
44	A	244	231	38.58
45	A	29	28	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35322.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 33453.5 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
0.21405	0.10070	0.07532

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.018	1.890	0.000
C2	0.000	0.845	0.000
H3	1.031	1.244	0.000
H4	-0.898	2.482	0.814
H5	-0.898	2.482	-0.814
C6	0.659	-1.347	0.777
C7	0.659	-1.347	-0.777
C8	-0.149	-0.104	-1.185
C9	-0.149	-0.104	1.185
H10	0.229	-2.262	-1.190
H11	0.229	-2.262	1.190
H12	1.682	-1.279	1.158
H13	1.682	-1.279	-1.158
H14	-1.214	-0.338	-1.284
H15	-1.214	-0.338	1.284
H16	0.187	0.332	-2.132
H17	0.187	0.332	2.132

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4594	2.1488	1.0142	1.0142	3.7273	3.7273	2.4773	2.4773	4.4959	4.4959	4.3217	4.3217	2.5783	2.5783	2.9031	2.9031
C2	1.4594		1.1056	2.0373	2.0373	2.4165	2.4165	1.5254	1.5254	3.3350	3.3350	2.9464	2.9464	2.1259	2.1259	2.2011	2.2011
H3	2.1488	1.1056		2.4323	2.4323	2.7299	2.7299	2.1478	2.1478	3.7886	3.7886	2.8515	2.8515	3.0314	3.0314	2.4681	2.4681
H4	1.0142	2.0373	2.4323		1.6288	4.1333	4.4289	3.3538	2.7178	5.2723	4.8909	4.5740	4.9693	3.5288	2.8760	3.8059	2.7456
H5	1.0142	2.0373	2.4323	1.6288		4.4289	4.1333	2.7178	3.3538	4.8909	5.2723	4.9693	4.5740	2.8760	3.5288	2.7456	3.8059
C6	3.7273	2.4165	2.7299	4.1333	4.4289		1.5538	2.4590	1.5373	2.2118	1.0928	1.0938	2.1897	2.9618	2.1872	3.3916	2.2082
C7	3.7273	2.4165	2.7299	4.4289	4.1333	1.5538		1.5373	2.4590	1.0928	2.2118	2.1897	1.0938	2.1872	2.9618	2.2082	3.3916
C8	2.4773	1.5254	2.1478	3.3538	2.7178	2.4590	1.5373		2.3705	2.1912	3.2315	3.1974	2.1757	1.0953	2.6991	1.0951	3.3628
C9	2.4773	1.5254	2.1478	2.7178	3.3538	1.5373	2.4590	2.3705		3.2315	2.1912	2.1757	3.1974	2.6991	1.0953	3.3628	1.0951
H10	4.4959	3.3350	3.7886	5.2723	4.8909	2.2118	1.0928	2.1912	3.2315		2.3799	2.9311	1.7548	2.4075	3.4504	2.7602	4.2152
H11	4.4959	3.3350	3.7886	4.8909	5.2723	1.0928	2.2118	3.2315	2.1912	2.3799		1.7548	2.9311	3.4504	2.4075	4.2152	2.7602
H12	4.3217	2.9464	2.8515	4.5740	4.9693	1.0938	2.1897	3.1974	2.1757	2.9311	1.7548		2.3160	3.9033	3.0481	3.9568	2.4041
H13	4.3217	2.9464	2.8515	4.9693	4.5740	2.1897	1.0938	2.1757	3.1974	1.7548	2.9311	2.3160		3.0481	3.9033	2.4041	3.9568
H14	2.5783	2.1259	3.0314	3.5288	2.8760	2.9618	2.1872	1.0953	2.6991	2.4075	3.4504	3.9033	3.0481		2.5671	1.7696	3.7522
H15	2.5783	2.1259	3.0314	2.8760	3.5288	2.1872	2.9618	2.6991	1.0953	3.4504	2.4075	3.0481	3.9033	2.5671		3.7522	1.7696
H16	2.9031	2.2011	2.4681	3.8059	2.7456	3.3916	2.2082	1.0951	3.3628	2.7602	4.2152	3.9568	2.4041	1.7696	3.7522		4.2646
H17	2.9031	2.2011	2.4681	2.7456	3.8059	2.2082	3.3916	3.3628	1.0951	4.2152	2.7602	2.4041	3.9568	3.7522	1.7696	4.2646

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.086	N1	C2	C8	112.177
N1	C2	C9	112.177	C2	N1	H4	109.582
C2	N1	H5	109.582	C2	C8	C7	104.189
C2	C8	H14	107.285	C2	C8	H16	113.254
C2	C9	C6	104.189	C2	C9	H15	107.285
C2	C9	H17	113.254	H3	C2	C8	108.384
H3	C2	C9	108.384	H4	N1	H5	106.837
C6	C7	C8	105.405	C6	C7	H10	112.207
C6	C7	H13	110.389	C6	C9	H15	111.254
C6	C9	H17	112.970	C7	C6	C9	105.405
C7	C6	H11	112.207	C7	C6	H12	110.389
C7	C8	H14	111.254	C7	C8	H16	112.970
C8	C2	C9	101.978	C8	C7	H10	111.727
C8	C7	H13	110.430	C9	C6	H11	111.727
C9	C6	H12	110.430	H10	C7	H13	106.744
H11	C6	H12	106.744	H14	C8	H16	107.779
H15	C9	H17	107.779

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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 C5H11N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)