CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-250.222155
Energy at 298.15K	-250.236040
Nuclear repulsion energy	254.908828

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3386	0.27
2	A	3244	2954	139.95
3	A	3218	2930	25.43
4	A	3199	2913	33.91
5	A	3177	2893	54.50
6	A	3080	2805	68.93
7	A	1778	1619	35.51
8	A	1635	1489	2.60
9	A	1607	1463	3.35
10	A	1531	1394	26.14
11	A	1446	1317	0.87
12	A	1418	1291	0.74
13	A	1342	1222	2.24
14	A	1297	1181	3.11
15	A	1200	1093	21.23
16	A	1121	1021	0.89
17	A	1055	961	9.67
18	A	965	879	31.60
19	A	943	858	17.49
20	A	912	831	70.74
21	A	812	739	0.25
22	A	575	523	3.46
23	A	492	448	8.76
24	A	196	178	1.15
25	A	3797	3457	1.56
26	A	3223	2935	9.37
27	A	3205	2918	59.11
28	A	3179	2895	70.40
29	A	3171	2887	12.60
30	A	1607	1464	2.59
31	A	1591	1449	0.06
32	A	1511	1376	1.57
33	A	1447	1317	0.02
34	A	1405	1279	0.08
35	A	1372	1250	0.36
36	A	1317	1199	0.08
37	A	1297	1181	0.54
38	A	1112	1012	0.02
39	A	1048	955	0.00
40	A	1006	916	2.52
41	A	876	798	0.00
42	A	676	616	0.00
43	A	375	341	9.29
44	A	249	227	31.81
45	A	48	44	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36735.7 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 33451.5 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 HF/aug-cc-pVDZ

A	B	C
0.21332	0.10033	0.07487

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.996	1.907	0.000
C2	0.000	0.846	0.000
H3	1.024	1.244	0.000
H4	-0.893	2.496	0.805
H5	-0.893	2.496	-0.805
C6	0.643	-1.358	0.778
C7	0.643	-1.358	-0.778
C8	-0.144	-0.101	-1.192
C9	-0.144	-0.101	1.192
H10	0.198	-2.263	-1.188
H11	0.198	-2.263	1.188
H12	1.665	-1.311	1.155
H13	1.665	-1.311	-1.155
H14	-1.204	-0.332	-1.317
H15	-1.204	-0.332	1.317
H16	0.212	0.333	-2.127
H17	0.212	0.333	2.127

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4553	2.1261	1.0031	1.0031	3.7354	3.7354	2.4857	2.4857	4.4975	4.4975	4.3326	4.3326	2.6056	2.6056	2.9093	2.9093
C2	1.4553		1.0992	2.0424	2.0424	2.4240	2.4240	1.5292	1.5292	3.3341	3.3341	2.9596	2.9596	2.1376	2.1376	2.1986	2.1986
H3	2.1261	1.0992		2.4279	2.4279	2.7426	2.7426	2.1441	2.1441	3.7942	3.7942	2.8766	2.8766	3.0301	3.0301	2.4527	2.4527
H4	1.0031	2.0424	2.4279		1.6105	4.1498	4.4413	3.3612	2.7310	5.2743	4.8981	4.6006	4.9887	3.5493	2.8905	3.8085	2.7664
H5	1.0031	2.0424	2.4279	1.6105		4.4413	4.1498	2.7310	3.3612	4.8981	5.2743	4.9887	4.6006	2.8905	3.5493	2.7664	3.8085
C6	3.7354	2.4240	2.7426	4.1498	4.4413		1.5550	2.4658	1.5403	2.2094	1.0891	1.0902	2.1867	2.9755	2.1810	3.3887	2.2061
C7	3.7354	2.4240	2.7426	4.4413	4.1498	1.5550		1.5403	2.4658	1.0891	2.2094	2.1867	1.0902	2.1810	2.9755	2.2061	3.3887
C8	2.4857	1.5292	2.1441	3.3612	2.7310	2.4658	1.5403		2.3841	2.1889	3.2337	3.2013	2.1770	1.0911	2.7333	1.0910	3.3666
C9	2.4857	1.5292	2.1441	2.7310	3.3612	1.5403	2.4658	2.3841		3.2337	2.1889	2.1770	3.2013	2.7333	1.0911	3.3666	1.0910
H10	4.4975	3.3341	3.7942	5.2743	4.8981	2.2094	1.0891	2.1889	3.2337		2.3764	2.9241	1.7491	2.3901	3.4601	2.7605	4.2109
H11	4.4975	3.3341	3.7942	4.8981	5.2743	1.0891	2.2094	3.2337	2.1889	2.3764		1.7491	2.9241	3.4601	2.3901	4.2109	2.7605
H12	4.3326	2.9596	2.8766	4.6006	4.9887	1.0902	2.1867	3.2013	2.1770	2.9241	1.7491		2.3108	3.9118	3.0355	3.9483	2.3994
H13	4.3326	2.9596	2.8766	4.9887	4.6006	2.1867	1.0902	2.1770	3.2013	1.7491	2.9241	2.3108		3.0355	3.9118	2.3994	3.9483
H14	2.6056	2.1376	3.0301	3.5493	2.8905	2.9755	2.1810	1.0911	2.7333	2.3901	3.4601	3.9118	3.0355		2.6343	1.7614	3.7830
H15	2.6056	2.1376	3.0301	2.8905	3.5493	2.1810	2.9755	2.7333	1.0911	3.4601	2.3901	3.0355	3.9118	2.6343		3.7830	1.7614
H16	2.9093	2.1986	2.4527	3.8085	2.7664	3.3887	2.2061	1.0910	3.3666	2.7605	4.2109	3.9483	2.3994	1.7614	3.7830		4.2547
H17	2.9093	2.1986	2.4527	2.7664	3.8085	2.2061	3.3887	3.3666	1.0910	4.2109	2.7605	2.3994	3.9483	3.7830	1.7614	4.2547

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.922	N1	C2	C8	112.766
N1	C2	C9	112.766	C2	N1	H4	111.023
C2	N1	H5	111.023	C2	C8	C7	104.312
C2	C8	H14	108.165	C2	C8	H16	113.027
C2	C9	C6	104.312	C2	C9	H15	108.165
C2	C9	H17	113.027	H3	C2	C8	108.207
H3	C2	C9	108.207	H4	N1	H5	106.788
C6	C7	C8	105.613	C6	C7	H10	112.153
C6	C7	H13	110.281	C6	C9	H15	110.802
C6	C9	H17	112.827	C7	C6	C9	105.613
C7	C6	H11	112.153	C7	C6	H12	110.281
C7	C8	H14	110.802	C7	C8	H16	112.827
C8	C2	C9	102.434	C8	C7	H10	111.555
C8	C7	H13	110.537	C9	C6	H11	111.555
C9	C6	H12	110.537	H10	C7	H13	106.761
H11	C6	H12	106.761	H14	C8	H16	107.644
H15	C9	H17	107.644

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.296
2	C	0.009
3	H	-0.195
4	H	-0.049
5	H	-0.049
6	C	0.357
7	C	0.357
8	C	0.481
9	C	0.481
10	H	-0.140
11	H	-0.140
12	H	-0.153
13	H	-0.153
14	H	-0.103
15	H	-0.103
16	H	-0.152
17	H	-0.152

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

	x	y	z	Total
	1.135	0.545	0.000	1.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.645	1.830	0.000
y	1.830	-36.339	0.000
z	0.000	0.000	-38.582

Traceless
	x	y	z
x	-5.184	1.830	0.000
y	1.830	4.274	0.000
z	0.000	0.000	0.910

Polar
3z²-r²	1.820
x²-y²	-6.305
xy	1.830
xz	0.000
yz	0.000

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>	171.652
(<r²>)^1/2	13.102

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/aug-cc-pVDZ

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: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)