CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-250.270507
Energy at 298.15K	-250.284387
HF Energy	-250.270507
Nuclear repulsion energy	255.534168

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3380	0.03
2	A	3237	2942	138.88
3	A	3212	2919	28.03
4	A	3195	2903	28.34
5	A	3175	2885	52.94
6	A	3074	2793	71.17
7	A	1797	1633	39.57
8	A	1651	1500	2.48
9	A	1624	1476	3.56
10	A	1543	1402	26.11
11	A	1460	1327	0.76
12	A	1430	1299	0.48
13	A	1352	1228	2.18
14	A	1307	1188	3.60
15	A	1198	1088	21.86
16	A	1118	1016	1.31
17	A	1060	963	11.39
18	A	965	877	39.95
19	A	939	854	20.39
20	A	910	827	78.81
21	A	815	740	0.37
22	A	575	522	3.57
23	A	494	449	9.95
24	A	196	178	1.14
25	A	3797	3450	0.93
26	A	3217	2923	8.13
27	A	3199	2907	62.19
28	A	3177	2886	63.50
29	A	3169	2880	14.25
30	A	1624	1475	2.57
31	A	1609	1462	0.07
32	A	1523	1384	1.97
33	A	1460	1326	0.09
34	A	1424	1294	0.07
35	A	1383	1257	0.42
36	A	1326	1204	0.04
37	A	1307	1187	0.80
38	A	1112	1010	0.01
39	A	1058	961	0.02
40	A	1004	912	2.89
41	A	883	802	0.01
42	A	677	616	0.01
43	A	375	341	10.55
44	A	247	225	37.27
45	A	46	42	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36830.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33464.5 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/TZVP

A	B	C
0.21439	0.10072	0.07516

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.465	2.108	0.000
C2	0.498	0.649	0.000
H3	1.520	0.271	0.000
H4	0.964	2.447	0.805
H5	0.964	2.447	-0.805
C6	-0.273	-1.460	0.783
C7	-0.273	-1.460	-0.783
C8	-0.273	0.022	-1.160
C9	-0.273	0.022	1.160
H10	-1.084	-2.012	-1.253
H11	-1.084	-2.012	1.253
H12	0.671	-1.895	1.094
H13	0.671	-1.895	-1.094
H14	-1.283	0.416	-1.107
H15	-1.283	0.416	1.107
H16	0.133	0.210	-2.151
H17	0.133	0.210	2.151

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4597	2.1182	1.0060	1.0060	3.7261	3.7261	2.4982	2.4982	4.5759	4.5759	4.1546	4.1546	2.6727	2.6727	2.8874	2.8874
C2	1.4597		1.0893	2.0250	2.0250	2.3772	2.3772	1.5273	1.5273	3.3389	3.3389	2.7742	2.7742	2.1098	2.1098	2.2251	2.2251
H3	2.1182	1.0893		2.3859	2.3859	2.6119	2.6119	2.1499	2.1499	3.6821	3.6821	2.5705	2.5705	3.0169	3.0169	2.5597	2.5597
H4	1.0060	2.0250	2.3859		1.6092	4.0983	4.3948	3.3575	2.7459	5.3208	4.9272	4.3615	4.7482	3.5821	3.0444	3.7987	2.7401
H5	1.0060	2.0250	2.3859	1.6092		4.3948	4.0983	2.7459	3.3575	4.9272	5.3208	4.7482	4.3615	3.0444	3.5821	2.7401	3.7987
C6	3.7261	2.3772	2.6119	4.0983	4.3948		1.5651	2.4429	1.5288	2.2595	1.0875	1.0860	2.1460	2.8474	2.1545	3.3996	2.1965
C7	3.7261	2.3772	2.6119	4.3948	4.0983	1.5651		1.5288	2.4429	1.0875	2.2595	2.1460	1.0860	2.1545	2.8474	2.1965	3.3996
C8	2.4982	1.5273	2.1499	3.3575	2.7459	2.4429	1.5288		2.3197	2.1912	3.2581	3.1062	2.1379	1.0851	2.5127	1.0873	3.3407
C9	2.4982	1.5273	2.1499	2.7459	3.3575	1.5288	2.4429	2.3197		3.2581	2.1912	2.1379	3.1062	2.5127	1.0851	3.3407	1.0873
H10	4.5759	3.3389	3.6821	5.3208	4.9272	2.2595	1.0875	2.1912	3.2581		2.5064	2.9334	1.7660	2.4402	3.3918	2.6874	4.2430
H11	4.5759	3.3389	3.6821	4.9272	5.3208	1.0875	2.2595	3.2581	2.1912	2.5064		1.7660	2.9334	3.3918	2.4402	4.2430	2.6874
H12	4.1546	2.7742	2.5705	4.3615	4.7482	1.0860	2.1460	3.1062	2.1379	2.9334	1.7660		2.1889	3.7424	3.0264	3.9053	2.4157
H13	4.1546	2.7742	2.5705	4.7482	4.3615	2.1460	1.0860	2.1379	3.1062	1.7660	2.9334	2.1889		3.0264	3.7424	2.4157	3.9053
H14	2.6727	2.1098	3.0169	3.5821	3.0444	2.8474	2.1545	1.0851	2.5127	2.4402	3.3918	3.7424	3.0264		2.2141	1.7711	3.5582
H15	2.6727	2.1098	3.0169	3.0444	3.5821	2.1545	2.8474	2.5127	1.0851	3.3918	2.4402	3.0264	3.7424	2.2141		3.5582	1.7711
H16	2.8874	2.2251	2.5597	3.7987	2.7401	3.3996	2.1965	1.0873	3.3407	2.6874	4.2430	3.9053	2.4157	1.7711	3.5582		4.3014
H17	2.8874	2.2251	2.5597	2.7401	3.7987	2.1965	3.3996	3.3407	1.0873	4.2430	2.6874	2.4157	3.9053	3.5582	1.7711	4.3014

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.576	N1	C2	C8	113.496
N1	C2	C9	113.496	C2	N1	H4	109.036
C2	N1	H5	109.036	C2	C8	C7	102.131
C2	C8	H14	106.501	C2	C8	H16	115.620
C2	C9	C6	102.131	C2	C9	H15	106.501
C2	C9	H17	115.620	H3	C2	C8	109.359
H3	C2	C9	109.359	H4	N1	H5	106.223
C6	C7	C8	104.287	C6	C7	H10	115.643
C6	C7	H13	106.691	C6	C9	H15	109.861
C6	C9	H17	113.112	C7	C6	C9	104.287
C7	C6	H11	115.643	C7	C6	H12	106.691
C7	C8	H14	109.861	C7	C8	H16	113.112
C8	C2	C9	98.827	C8	C7	H10	112.661
C8	C7	H13	108.506	C9	C6	H11	112.661
C9	C6	H12	108.506	H10	C7	H13	108.684
H11	C6	H12	108.684	H14	C8	H16	109.223
H15	C9	H17	109.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.433
2	C	0.082
3	H	0.059
4	H	0.188
5	H	0.188
6	C	-0.182
7	C	-0.182
8	C	-0.205
9	C	-0.205
10	H	0.086
11	H	0.086
12	H	0.082
13	H	0.082
14	H	0.087
15	H	0.087
16	H	0.090
17	H	0.090

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

	x	y	z	Total
	1.300	-0.096	0.000	1.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.094	3.785	0.000
y	3.785	-39.289	0.000
z	0.000	0.000	-38.269

Traceless
	x	y	z
x	-0.315	3.785	0.000
y	3.785	-0.608	0.000
z	0.000	0.000	0.923

Polar
3z²-r²	1.846
x²-y²	0.195
xy	3.785
xz	0.000
yz	0.000

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

	x	y	z
x	7.995	0.212	0.000
y	0.212	9.731	0.000
z	0.000	0.000	9.059

<r²> (average value of r²) Å²

<r²>	170.817
(<r²>)^1/2	13.070

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)