CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-249.162566
Energy at 298.15K	-249.175955
Nuclear repulsion energy	254.902295

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3288	1.25
2	A	3077	3021	33.78
3	A	3054	2999	6.11
4	A	3016	2962	23.29
5	A	2996	2942	18.16
6	A	2809	2758	83.25
7	A	1647	1617	29.01
8	A	1506	1478	6.39
9	A	1485	1459	14.10
10	A	1372	1347	38.92
11	A	1306	1282	0.86
12	A	1287	1264	3.10
13	A	1232	1209	0.44
14	A	1172	1151	1.07
15	A	1138	1118	2.00
16	A	1054	1035	0.04
17	A	978	961	3.54
18	A	905	888	1.76
19	A	890	874	0.12
20	A	753	740	5.49
21	A	640	628	192.91
22	A	546	536	9.49
23	A	457	449	15.79
24	A	191	187	0.55
25	A	3453	3391	0.22
26	A	3059	3004	4.01
27	A	3044	2990	23.46
28	A	3004	2950	10.80
29	A	2991	2937	18.84
30	A	1478	1451	9.72
31	A	1470	1443	2.37
32	A	1364	1340	0.20
33	A	1308	1284	2.12
34	A	1279	1256	0.01
35	A	1259	1237	4.51
36	A	1201	1180	1.44
37	A	1175	1153	1.33
38	A	1032	1014	1.18
39	A	973	956	0.15
40	A	941	924	4.76
41	A	821	806	0.01
42	A	631	620	0.13
43	A	358	352	16.74
44	A	236	231	35.43
45	A	47	46	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33989.5 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 33377.7 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 LSDA/3-21G*

A	B	C
0.21397	0.10099	0.07573

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.190	2.122	0.000
C2	0.485	0.704	0.000
H3	1.572	0.423	0.000
H4	0.529	2.602	0.847
H5	0.529	2.602	-0.847
C6	-0.184	-1.487	0.779
C7	-0.184	-1.487	-0.779
C8	-0.184	-0.003	-1.179
C9	-0.184	-0.003	1.179
H10	-1.055	-2.020	-1.195
H11	-1.055	-2.020	1.195
H12	0.727	-1.986	1.157
H13	0.727	-1.986	-1.157
H14	-1.213	0.404	-1.219
H15	-1.213	0.404	1.219
H16	0.314	0.189	-2.146
H17	0.314	0.189	2.146

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4481	2.1900	1.0312	1.0312	3.7109	3.7109	2.4582	2.4582	4.4872	4.4872	4.3007	4.3007	2.5308	2.5308	2.8904	2.8904
C2	1.4481		1.1228	2.0792	2.0792	2.4197	2.4197	1.5285	1.5285	3.3498	3.3498	2.9378	2.9378	2.1114	2.1114	2.2133	2.2133
H3	2.1900	1.1228		2.5607	2.5607	2.7086	2.7086	2.1572	2.1572	3.7810	3.7810	2.8021	2.8021	3.0398	3.0398	2.4980	2.4980
H4	1.0312	2.0792	2.5607		1.6947	4.1515	4.4582	3.3761	2.7207	5.2959	4.8985	4.6024	5.0104	3.4833	2.8289	3.8506	2.7484
H5	1.0312	2.0792	2.5607	1.6947		4.4582	4.1515	2.7207	3.3761	4.8985	5.2959	5.0104	4.6024	2.8289	3.4833	2.7484	3.8506
C6	3.7109	2.4197	2.7086	4.1515	4.4582		1.5583	2.4573	1.5374	2.2230	1.1028	1.1047	2.1970	2.9372	2.1973	3.4080	2.2196
C7	3.7109	2.4197	2.7086	4.4582	4.1515	1.5583		1.5374	2.4573	1.1028	2.2230	2.1970	1.1047	2.1973	2.9372	2.2196	3.4080
C8	2.4582	1.5285	2.1572	3.3761	2.7207	2.4573	1.5374		2.3579	2.1977	3.2353	3.1967	2.1821	1.1071	2.6407	1.1046	3.3674
C9	2.4582	1.5285	2.1572	2.7207	3.3761	1.5374	2.4573	2.3579		3.2353	2.1977	2.1821	3.1967	2.6407	1.1071	3.3674	1.1046
H10	4.4872	3.3498	3.7810	5.2959	4.8985	2.2230	1.1028	2.1977	3.2353		2.3907	2.9512	1.7824	2.4295	3.4249	2.7679	4.2333
H11	4.4872	3.3498	3.7810	4.8985	5.2959	1.1028	2.2230	3.2353	2.1977	2.3907		1.7824	2.9512	3.4249	2.4295	4.2333	2.7679
H12	4.3007	2.9378	2.8021	4.6024	5.0104	1.1047	2.1970	3.1967	2.1821	2.9512	1.7824		2.3143	3.8880	3.0782	3.9761	2.4243
H13	4.3007	2.9378	2.8021	5.0104	4.6024	2.1970	1.1047	2.1821	3.1967	1.7824	2.9512	2.3143		3.0782	3.8880	2.4243	3.9761
H14	2.5308	2.1114	3.0398	3.4833	2.8289	2.9372	2.1973	1.1071	2.6407	2.4295	3.4249	3.8880	3.0782		2.4377	1.7996	3.7014
H15	2.5308	2.1114	3.0398	2.8289	3.4833	2.1973	2.9372	2.6407	1.1071	3.4249	2.4295	3.0782	3.8880	2.4377		3.7014	1.7996
H16	2.8904	2.2133	2.4980	3.8506	2.7484	3.4080	2.2196	1.1046	3.3674	2.7679	4.2333	3.9761	2.4243	1.7996	3.7014		4.2917
H17	2.8904	2.2133	2.4980	2.7484	3.8506	2.2196	3.4080	3.3674	1.1046	4.2333	2.7679	2.4243	3.9761	3.7014	1.7996	4.2917

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	116.256	N1	C2	C8	111.315
N1	C2	C9	111.315	C2	N1	H4	112.916
C2	N1	H5	112.916	C2	C8	C7	104.225
C2	C8	H14	105.349	C2	C8	H16	113.417
C2	C9	C6	104.225	C2	C9	H15	105.349
C2	C9	H17	113.417	H3	C2	C8	107.923
H3	C2	C9	107.923	H4	N1	H5	110.517
C6	C7	C8	105.073	C6	C7	H10	112.172
C6	C7	H13	110.009	C6	C9	H15	111.344
C6	C9	H17	113.288	C7	C6	C9	105.073
C7	C6	H11	112.172	C7	C6	H12	110.009
C7	C8	H14	111.344	C7	C8	H16	113.288
C8	C2	C9	100.943	C8	C7	H10	111.632
C8	C7	H13	110.281	C9	C6	H11	111.632
C9	C6	H12	110.281	H10	C7	H13	107.689
H11	C6	H12	107.689	H14	C8	H16	108.911
H15	C9	H17	108.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.654
2	C	-0.105
3	H	0.171
4	H	0.276
5	H	0.276
6	C	-0.425
7	C	-0.425
8	C	-0.401
9	C	-0.401
10	H	0.213
11	H	0.213
12	H	0.212
13	H	0.212
14	H	0.223
15	H	0.223
16	H	0.197
17	H	0.197

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

	x	y	z	Total
	1.212	0.412	0.000	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.822	3.531	0.000
y	3.531	-36.532	0.000
z	0.000	0.000	-37.509

Traceless
	x	y	z
x	-1.802	3.531	0.000
y	3.531	1.634	0.000
z	0.000	0.000	0.168

Polar
3z²-r²	0.335
x²-y²	-2.290
xy	3.531
xz	0.000
yz	0.000

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

	x	y	z
x	7.217	0.195	0.000
y	0.195	8.960	0.000
z	0.000	0.000	8.292

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: LSDA/3-21G*

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: LSDA/3-21G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)