CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-251.704479
Energy at 298.15K	-251.697010
HF Energy	-251.923816
Nuclear repulsion energy	253.894605

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3357	1.56
2	A	3104	2995	81.19
3	A	3080	2973	14.55
4	A	3056	2949	36.55
5	A	3038	2932	31.85
6	A	2907	2805	67.82
7	A	1655	1597	22.03
8	A	1522	1468	1.39
9	A	1500	1447	2.54
10	A	1405	1356	18.50
11	A	1336	1289	2.37
12	A	1310	1264	0.32
13	A	1241	1197	1.82
14	A	1199	1157	2.44
15	A	1118	1079	9.78
16	A	1048	1012	0.14
17	A	986	952	12.89
18	A	904	872	37.20
19	A	885	854	23.47
20	A	864	834	55.76
21	A	761	734	0.80
22	A	537	518	2.66
23	A	460	444	9.08
24	A	179	173	0.98
25	A	3553	3429	0.01
26	A	3086	2978	7.06
27	A	3071	2964	41.99
28	A	3043	2936	22.87
29	A	3034	2928	31.05
30	A	1496	1444	0.78
31	A	1487	1435	0.05
32	A	1395	1346	3.10
33	A	1333	1287	0.01
34	A	1303	1257	0.30
35	A	1281	1236	0.98
36	A	1225	1182	0.01
37	A	1199	1157	0.34
38	A	1034	998	0.03
39	A	981	946	0.02
40	A	945	912	2.15
41	A	818	789	0.00
42	A	633	611	0.03
43	A	352	340	9.73
44	A	234	226	27.62
45	A	47	45	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34561.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33351.8 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 B3LYP/6-31G(2df,p)

A	B	C
0.21167	0.09965	0.07438

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.025	1.898	0.000
C2	0.000	0.854	0.000
H3	1.030	1.260	0.000
H4	-0.903	2.500	0.810
H5	-0.903	2.500	-0.810
C6	0.651	-1.361	0.780
C7	0.651	-1.361	-0.780
C8	-0.138	-0.099	-1.196
C9	-0.138	-0.099	1.196
H10	0.206	-2.269	-1.195
H11	0.206	-2.269	1.195
H12	1.677	-1.317	1.160
H13	1.677	-1.317	-1.160
H14	-1.203	-0.326	-1.322
H15	-1.203	-0.326	1.322
H16	0.218	0.336	-2.136
H17	0.218	0.336	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4633	2.1521	1.0165	1.0165	3.7465	3.7465	2.4915	2.4915	4.5063	4.5063	4.3570	4.3570	2.5930	2.5930	2.9239	2.9239
C2	1.4633		1.1069	2.0447	2.0447	2.4365	2.4365	1.5355	1.5355	3.3500	3.3500	2.9783	2.9783	2.1414	2.1414	2.2088	2.2088
H3	2.1521	1.1069		2.4355	2.4355	2.7600	2.7600	2.1540	2.1540	3.8155	3.8155	2.8987	2.8987	3.0407	3.0407	2.4651	2.4651
H4	1.0165	2.0447	2.4355		1.6205	4.1614	4.4549	3.3713	2.7367	5.2905	4.9109	4.6203	5.0105	3.5522	2.8870	3.8237	2.7745
H5	1.0165	2.0447	2.4355	1.6205		4.4549	4.1614	2.7367	3.3713	4.9109	5.2905	5.0105	4.6203	2.8870	3.5522	2.7745	3.8237
C6	3.7465	2.4365	2.7600	4.1614	4.4549		1.5604	2.4733	1.5444	2.2190	1.0934	1.0946	2.1948	2.9875	2.1910	3.4013	2.2142
C7	3.7465	2.4365	2.7600	4.4549	4.1614	1.5604		1.5444	2.4733	1.0934	2.2190	2.1948	1.0946	2.1910	2.9875	2.2142	3.4013
C8	2.4915	1.5355	2.1540	3.3713	2.7367	2.4733	1.5444		2.3918	2.1966	3.2466	3.2130	2.1855	1.0965	2.7430	1.0950	3.3790
C9	2.4915	1.5355	2.1540	2.7367	3.3713	1.5444	2.4733	2.3918		3.2466	2.1966	2.1855	3.2130	2.7430	1.0965	3.3790	1.0950
H10	4.5063	3.3500	3.8155	5.2905	4.9109	2.2190	1.0934	2.1966	3.2466		2.3895	2.9349	1.7526	2.4033	3.4773	2.7694	4.2282
H11	4.5063	3.3500	3.8155	4.9109	5.2905	1.0934	2.2190	3.2466	2.1966	2.3895		1.7526	2.9349	3.4773	2.4033	4.2282	2.7694
H12	4.3570	2.9783	2.8987	4.6203	5.0105	1.0946	2.1948	3.2130	2.1855	2.9349	1.7526		2.3192	3.9283	3.0499	3.9651	2.4112
H13	4.3570	2.9783	2.8987	5.0105	4.6203	2.1948	1.0946	2.1855	3.2130	1.7526	2.9349	2.3192		3.0499	3.9283	2.4112	3.9651
H14	2.5930	2.1414	3.0407	3.5522	2.8870	2.9875	2.1910	1.0965	2.7430	2.4033	3.4773	3.9283	3.0499		2.6431	1.7660	3.7961
H15	2.5930	2.1414	3.0407	2.8870	3.5522	2.1910	2.9875	2.7430	1.0965	3.4773	2.4033	3.0499	3.9283	2.6431		3.7961	1.7660
H16	2.9239	2.2088	2.4651	3.8237	2.7745	3.4013	2.2142	1.0950	3.3790	2.7694	4.2282	3.9651	2.4112	1.7660	3.7961		4.2722
H17	2.9239	2.2088	2.4651	2.7745	3.8237	2.2142	3.4013	3.3790	1.0950	4.2282	2.7694	2.4112	3.9651	3.7961	1.7660	4.2722

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.982	N1	C2	C8	112.457
N1	C2	C9	112.457	C2	N1	H4	110.403
C2	N1	H5	110.403	C2	C8	C7	104.552
C2	C8	H14	107.738	C2	C8	H16	113.176
C2	C9	C6	104.552	C2	C9	H15	107.738
C2	C9	H17	113.176	H3	C2	C8	107.989
H3	C2	C9	107.989	H4	N1	H5	106.478
C6	C7	C8	105.602	C6	C7	H10	112.265
C6	C7	H13	110.313	C6	C9	H15	110.982
C6	C9	H17	112.899	C7	C6	C9	105.602
C7	C6	H11	112.265	C7	C6	H12	110.313
C7	C8	H14	110.982	C7	C8	H16	112.899
C8	C2	C9	102.312	C8	C7	H10	111.614
C8	C7	H13	110.623	C9	C6	H11	111.614
C9	C6	H12	110.623	H10	C7	H13	106.494
H11	C6	H12	106.494	H14	C8	H16	107.422
H15	C9	H17	107.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.525
2	C	0.058
3	H	0.047
4	H	0.221
5	H	0.221
6	C	-0.203
7	C	-0.203
8	C	-0.189
9	C	-0.189
10	H	0.097
11	H	0.097
12	H	0.096
13	H	0.096
14	H	0.105
15	H	0.105
16	H	0.083
17	H	0.083

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.969	0.635	0.000	1.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	172.060
(<r²>)^1/2	13.117

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)