CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-251.810560
Energy at 298.15K
HF Energy	-251.810560
Nuclear repulsion energy	253.535020

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3357	6.09
2	A'	3051	3007	109.34
3	A'	3027	2984	17.99
4	A'	3001	2958	47.29
5	A'	2983	2941	42.49
6	A'	2846	2805	83.67
7	A'	1632	1609	26.12
8	A'	1495	1474	2.27
9	A'	1474	1453	3.99
10	A'	1372	1352	19.25
11	A'	1304	1285	0.44
12	A'	1283	1264	0.82
13	A'	1215	1198	1.24
14	A'	1173	1157	1.55
15	A'	1086	1071	8.92
16	A'	1023	1008	0.11
17	A'	970	956	13.75
18	A'	887	874	38.70
19	A'	865	852	31.87
20	A'	848	836	44.32
21	A'	747	736	0.91
22	A'	529	522	2.83
23	A'	460	453	10.03
24	A'	178	176	0.96
25	A"	3484	3434	0.73
26	A"	3032	2989	9.88
27	A"	3018	2975	54.94
28	A"	2988	2945	28.61
29	A"	2979	2936	41.15
30	A"	1469	1448	2.61
31	A"	1459	1438	0.04
32	A"	1363	1344	1.60
33	A"	1302	1283	0.21
34	A"	1273	1255	0.49
35	A"	1258	1240	1.46
36	A"	1201	1184	0.16
37	A"	1172	1156	0.45
38	A"	1016	1002	0.03
39	A"	964	950	0.02
40	A"	927	914	3.51
41	A"	804	793	0.01
42	A"	622	613	0.01
43	A"	348	343	10.03
44	A"	236	232	31.41
45	A"	26i	26i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 33870.9 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 33386.5 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 B97D3/6-311G**

A	B	C
0.21112	0.09940	0.07423

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.134	2.157	0.000
C2	0.455	0.723	0.000
H3	1.546	0.520	0.000
H4	0.565	2.598	0.812
H5	0.565	2.598	-0.812
C6	-0.170	-1.500	0.781
C7	-0.170	-1.500	-0.781
C8	-0.170	-0.011	-1.197
C9	-0.170	-0.011	1.197
H10	-1.033	-2.034	-1.195
H11	-1.033	-2.034	1.195
H12	0.727	-2.006	1.161
H13	0.727	-2.006	-1.161
H14	-1.195	0.365	-1.316
H15	-1.195	0.365	1.316
H16	0.364	0.171	-2.138
H17	0.364	0.171	2.138

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4697	2.1622	1.0198	1.0198	3.7521	3.7521	2.4952	2.4952	4.5116	4.5116	4.3626	4.3626	2.5896	2.5896	2.9271	2.9271
C2	1.4697		1.1102	2.0464	2.0464	2.4377	2.4377	1.5367	1.5367	3.3528	3.3528	2.9782	2.9782	2.1403	2.1403	2.2103	2.2103
H3	2.1622	1.1102		2.4374	2.4374	2.7633	2.7633	2.1585	2.1585	3.8213	3.8213	2.8985	2.8985	3.0447	3.0447	2.4683	2.4683
H4	1.0198	2.0464	2.4374		1.6249	4.1634	4.4579	3.3740	2.7376	5.2949	4.9144	4.6200	5.0118	3.5508	2.8866	3.8255	2.7721
H5	1.0198	2.0464	2.4374	1.6249		4.4579	4.1634	2.7376	3.3740	4.9144	5.2949	5.0118	4.6200	2.8866	3.5508	2.7721	3.8255
C6	3.7521	2.4377	2.7633	4.1634	4.4579		1.5630	2.4761	1.5458	2.2220	1.0959	1.0972	2.1986	2.9885	2.1950	3.4068	2.2184
C7	3.7521	2.4377	2.7633	4.4579	4.1634	1.5630		1.5458	2.4761	1.0959	2.2220	2.1986	1.0972	2.1950	2.9885	2.2184	3.4068
C8	2.4952	1.5367	2.1585	3.3740	2.7376	2.4761	1.5458		2.3938	2.1991	3.2494	3.2162	2.1874	1.0989	2.7398	1.0976	3.3827
C9	2.4952	1.5367	2.1585	2.7376	3.3740	1.5458	2.4761	2.3938		3.2494	2.1991	2.1874	3.2162	2.7398	1.0989	3.3827	1.0976
H10	4.5116	3.3528	3.8213	5.2949	4.9144	2.2220	1.0959	2.1991	3.2494		2.3906	2.9410	1.7600	2.4082	3.4770	2.7758	4.2343
H11	4.5116	3.3528	3.8213	4.9144	5.2949	1.0959	2.2220	3.2494	2.1991	2.3906		1.7600	2.9410	3.4770	2.4082	4.2343	2.7758
H12	4.3626	2.9782	2.8985	4.6200	5.0118	1.0972	2.1986	3.2162	2.1874	2.9410	1.7600		2.3225	3.9312	3.0566	3.9703	2.4145
H13	4.3626	2.9782	2.8985	5.0118	4.6200	2.1986	1.0972	2.1874	3.2162	1.7600	2.9410	2.3225		3.0566	3.9312	2.4145	3.9703
H14	2.5896	2.1403	3.0447	3.5508	2.8866	2.9885	2.1950	1.0989	2.7398	2.4082	3.4770	3.9312	3.0566		2.6314	1.7734	3.7947
H15	2.5896	2.1403	3.0447	2.8866	3.5508	2.1950	2.9885	2.7398	1.0989	3.4770	2.4082	3.0566	3.9312	2.6314		3.7947	1.7734
H16	2.9271	2.2103	2.4683	3.8255	2.7721	3.4068	2.2184	1.0976	3.3827	2.7758	4.2343	3.9703	2.4145	1.7734	3.7947		4.2770
H17	2.9271	2.2103	2.4683	2.7721	3.8255	2.2184	3.4068	3.3827	1.0976	4.2343	2.7758	2.4145	3.9703	3.7947	1.7734	4.2770

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.035	N1	C2	C8	112.426
N1	C2	C9	112.426	C2	N1	H4	109.539
C2	N1	H5	109.539	C2	C8	C7	104.554
C2	C8	H14	107.319	C2	C8	H16	113.223
C2	C9	C6	104.554	C2	C9	H15	107.319
C2	C9	H17	113.223	H3	C2	C8	108.003
H3	C2	C9	108.003	H4	N1	H5	105.608
C6	C7	C8	105.581	C6	C7	H10	112.308
C6	C7	H13	110.263	C6	C9	H15	111.001
C6	C9	H17	113.105	C7	C6	C9	105.581
C7	C6	H11	112.308	C7	C6	H12	110.263
C7	C8	H14	111.001	C7	C8	H16	113.105
C8	C2	C9	102.287	C8	C7	H10	111.709
C8	C7	H13	110.468	C9	C6	H11	111.709
C9	C6	H12	110.468	H10	C7	H13	106.575
H11	C6	H12	106.575	H14	C8	H16	107.531
H15	C9	H17	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.432
2	C	-0.090
3	H	0.092
4	H	0.185
5	H	0.185
6	C	-0.220
7	C	-0.220
8	C	-0.185
9	C	-0.185
10	H	0.112
11	H	0.112
12	H	0.109
13	H	0.109
14	H	0.113
15	H	0.113
16	H	0.101
17	H	0.101

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

	x	y	z	Total
	1.269	0.060	0.000	1.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.060	3.631	0.000
y	3.631	-38.775	0.000
z	0.000	0.000	-38.428

Traceless
	x	y	z
x	-0.459	3.631	0.000
y	3.631	-0.030	0.000
z	0.000	0.000	0.489

Polar
3z²-r²	0.978
x²-y²	-0.286
xy	3.631
xz	0.000
yz	0.000

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

	x	y	z
x	8.436	0.322	0.000
y	0.322	10.486	0.000
z	0.000	0.000	9.719

<r²> (average value of r²) Å²

<r²>	172.734
(<r²>)^1/2	13.143

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)