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	-251.097627
Energy at 298.15K	-251.111196
HF Energy	-250.231859
Nuclear repulsion energy	254.864792

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'	3526	3351	1.44
2	A'	3163	3006	71.38
3	A'	3139	2983	9.44
4	A'	3103	2949	36.24
5	A'	3083	2930	26.54
6	A'	2982	2834	63.27
7	A'	1738	1651	43.35
8	A'	1562	1484	3.31
9	A'	1537	1461	7.14
10	A'	1434	1362	19.96
11	A'	1356	1289	0.21
12	A'	1337	1271	0.29
13	A'	1272	1209	1.67
14	A'	1225	1164	3.41
15	A'	1149	1091	6.29
16	A'	1082	1028	0.05
17	A'	1015	964	25.47
18	A'	940	893	77.25
19	A'	917	872	24.40
20	A'	898	853	20.99
21	A'	773	734	1.29
22	A'	548	521	2.97
23	A'	473	450	11.02
24	A'	189	180	1.24
25	A"	3620	3440	0.08
26	A"	3147	2990	6.42
27	A"	3130	2975	21.13
28	A"	3091	2938	38.50
29	A"	3080	2927	28.34
30	A"	1534	1458	4.91
31	A"	1522	1446	0.92
32	A"	1427	1356	0.61
33	A"	1352	1284	0.97
34	A"	1310	1245	0.14
35	A"	1303	1239	1.65
36	A"	1247	1185	0.42
37	A"	1221	1160	0.76
38	A"	1068	1015	0.10
39	A"	996	946	0.07
40	A"	972	923	4.70
41	A"	836	794	0.00
42	A"	630	598	0.00
43	A"	357	340	13.10
44	A"	247	234	38.27
45	A"	18	17	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35273.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33520.5 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 MP2/6-311G*

A	B	C
0.21357	0.10046	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	0.170	2.139	0.000
C2	0.462	0.708	0.000
H3	1.545	0.484	0.000
H4	0.600	2.567	0.814
H5	0.600	2.567	-0.814
C6	-0.180	-1.489	0.777
C7	-0.180	-1.489	-0.777
C8	-0.180	-0.006	-1.186
C9	-0.180	-0.006	1.186
H10	-1.043	-2.019	-1.189
H11	-1.043	-2.019	1.189
H12	0.713	-1.992	1.159
H13	0.713	-1.992	-1.159
H14	-1.201	0.380	-1.287
H15	-1.201	0.380	1.287
H16	0.343	0.176	-2.131
H17	0.343	0.176	2.131

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4606	2.1519	1.0153	1.0153	3.7268	3.7268	2.4758	2.4758	4.4918	4.4918	4.3250	4.3250	2.5752	2.5752	2.9027	2.9027
C2	1.4606		1.1057	2.0342	2.0342	2.4174	2.4174	1.5262	1.5262	3.3344	3.3344	2.9491	2.9491	2.1286	2.1286	2.1999	2.1999
H3	2.1519	1.1057		2.4280	2.4280	2.7337	2.7337	2.1502	2.1502	3.7918	3.7918	2.8577	2.8577	3.0346	3.0346	2.4663	2.4663
H4	1.0153	2.0342	2.4280		1.6277	4.1307	4.4264	3.3509	2.7143	5.2676	4.8863	4.5739	4.9692	3.5275	2.8730	3.8023	2.7421
H5	1.0153	2.0342	2.4280	1.6277		4.4264	4.1307	2.7143	3.3509	4.8863	5.2676	4.9692	4.5739	2.8730	3.5275	2.7421	3.8023
C6	3.7268	2.4174	2.7337	4.1307	4.4264		1.5548	2.4608	1.5385	2.2120	1.0932	1.0942	2.1911	2.9655	2.1892	3.3921	2.2088
C7	3.7268	2.4174	2.7337	4.4264	4.1307	1.5548		1.5385	2.4608	1.0932	2.2120	2.1911	1.0942	2.1892	2.9655	2.2088	3.3921
C8	2.4758	1.5262	2.1502	3.3509	2.7143	2.4608	1.5385		2.3723	2.1906	3.2312	3.2007	2.1784	1.0958	2.7030	1.0954	3.3633
C9	2.4758	1.5262	2.1502	2.7143	3.3509	1.5385	2.4608	2.3723		3.2312	2.1906	2.1784	3.2007	2.7030	1.0958	3.3633	1.0954
H10	4.4918	3.3344	3.7918	5.2676	4.8863	2.2120	1.0932	2.1906	3.2312		2.3784	2.9323	1.7566	2.4059	3.4511	2.7617	4.2149
H11	4.4918	3.3344	3.7918	4.8863	5.2676	1.0932	2.2120	3.2312	2.1906	2.3784		1.7566	2.9323	3.4511	2.4059	4.2149	2.7617
H12	4.3250	2.9491	2.8577	4.5739	4.9692	1.0942	2.1911	3.2007	2.1784	2.9323	1.7566		2.3179	3.9079	3.0507	3.9578	2.4050
H13	4.3250	2.9491	2.8577	4.9692	4.5739	2.1911	1.0942	2.1784	3.2007	1.7566	2.9323	2.3179		3.0507	3.9079	2.4050	3.9578
H14	2.5752	2.1286	3.0346	3.5275	2.8730	2.9655	2.1892	1.0958	2.7030	2.4059	3.4511	3.9079	3.0507		2.5737	1.7715	3.7561
H15	2.5752	2.1286	3.0346	2.8730	3.5275	2.1892	2.9655	2.7030	1.0958	3.4511	2.4059	3.0507	3.9079	2.5737		3.7561	1.7715
H16	2.9027	2.1999	2.4663	3.8023	2.7421	3.3921	2.2088	1.0954	3.3633	2.7617	4.2149	3.9578	2.4050	1.7715	3.7561		4.2625
H17	2.9027	2.1999	2.4663	2.7421	3.8023	2.2088	3.3921	3.3633	1.0954	4.2149	2.7617	2.4050	3.9578	3.7561	1.7715	4.2625

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.246	N1	C2	C8	111.952
N1	C2	C9	111.952	C2	N1	H4	109.166
C2	N1	H5	109.166	C2	C8	C7	104.143
C2	C8	H14	107.416	C2	C8	H16	113.074
C2	C9	C6	104.143	C2	C9	H15	107.416
C2	C9	H17	113.074	H3	C2	C8	108.514
H3	C2	C9	108.514	H4	N1	H5	106.565
C6	C7	C8	105.407	C6	C7	H10	112.130
C6	C7	H13	110.407	C6	C9	H15	111.303
C6	C9	H17	112.903	C7	C6	C9	105.407
C7	C6	H11	112.130	C7	C6	H12	110.407
C7	C8	H14	111.303	C7	C8	H16	112.903
C8	C2	C9	102.008	C8	C7	H10	111.568
C8	C7	H13	110.538	C9	C6	H11	111.568
C9	C6	H12	110.538	H10	C7	H13	106.852
H11	C6	H12	106.852	H14	C8	H16	107.896
H15	C9	H17	107.896

Electronic energy levels

Electronic state

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)