CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-251.994593
Energy at 298.15K	-252.008097
HF Energy	-251.994593
Nuclear repulsion energy	254.169119

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3363	0.68
2	A	3099	2992	86.00
3	A	3076	2969	16.12
4	A	3055	2949	38.27
5	A	3037	2932	33.48
6	A	2916	2816	66.88
7	A	1662	1605	33.13
8	A	1529	1476	2.86
9	A	1506	1454	4.87
10	A	1406	1357	23.53
11	A	1340	1293	0.22
12	A	1315	1270	0.36
13	A	1244	1201	1.82
14	A	1203	1162	1.37
15	A	1110	1072	12.99
16	A	1042	1006	0.41
17	A	988	954	8.26
18	A	899	867	12.71
19	A	878	848	9.65
20	A	841	812	111.55
21	A	765	738	0.47
22	A	540	521	3.15
23	A	467	451	10.42
24	A	183	176	1.00
25	A	3561	3438	0.15
26	A	3081	2975	6.71
27	A	3067	2960	47.15
28	A	3042	2936	21.76
29	A	3033	2928	34.48
30	A	1503	1451	3.76
31	A	1493	1441	0.12
32	A	1394	1345	1.19
33	A	1337	1291	0.40
34	A	1310	1265	0.26
35	A	1283	1238	0.68
36	A	1225	1183	0.21
37	A	1203	1162	0.79
38	A	1033	998	0.07
39	A	989	954	0.05
40	A	942	910	3.50
41	A	823	794	0.01
42	A	637	615	0.00
43	A	354	341	9.27
44	A	225	217	34.28
45	A	43	41	0.10

Unscaled Zero Point Vibrational Energy (zpe) 34579.8 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33383.3 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/TZVP

A	B	C
0.21229	0.09976	0.07445

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.461	2.115	0.000
C2	0.499	0.650	0.000
H3	1.526	0.270	0.000
H4	0.963	2.458	0.811
H5	0.963	2.458	-0.811
C6	-0.273	-1.463	0.785
C7	-0.273	-1.463	-0.785
C8	-0.273	0.021	-1.162
C9	-0.273	0.021	1.162
H10	-1.086	-2.017	-1.257
H11	-1.086	-2.017	1.257
H12	0.676	-1.900	1.097
H13	0.676	-1.900	-1.097
H14	-1.287	0.417	-1.107
H15	-1.287	0.417	1.107
H16	0.135	0.210	-2.156
H17	0.135	0.210	2.156

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4654	2.1301	1.0135	1.0135	3.7361	3.7361	2.5046	2.5046	4.5877	4.5877	4.1675	4.1675	2.6764	2.6764	2.8954	2.8954
C2	1.4654		1.0944	2.0349	2.0349	2.3829	2.3829	1.5304	1.5304	3.3478	3.3478	2.7814	2.7814	2.1142	2.1142	2.2306	2.2306
H3	2.1301	1.0944		2.4001	2.4001	2.6183	2.6183	2.1557	2.1557	3.6923	3.6923	2.5757	2.5757	3.0260	3.0260	2.5665	2.5665
H4	1.0135	2.0349	2.4001		1.6217	4.1115	4.4101	3.3701	2.7548	5.3387	4.9419	4.3765	4.7657	3.5925	3.0520	3.8133	2.7473
H5	1.0135	2.0349	2.4001	1.6217		4.4101	4.1115	2.7548	3.3701	4.9419	5.3387	4.7657	4.3765	3.0520	3.5925	2.7473	3.8133
C6	3.7361	2.3829	2.6183	4.1115	4.4101		1.5690	2.4478	1.5316	2.2666	1.0915	1.0900	2.1518	2.8533	2.1603	3.4081	2.2020
C7	3.7361	2.3829	2.6183	4.4101	4.1115	1.5690		1.5316	2.4478	1.0915	2.2666	2.1518	1.0900	2.1603	2.8533	2.2020	3.4081
C8	2.5046	1.5304	2.1557	3.3701	2.7548	2.4478	1.5316		2.3237	2.1963	3.2662	3.1131	2.1433	1.0896	2.5165	1.0912	3.3483
C9	2.5046	1.5304	2.1557	2.7548	3.3701	1.5316	2.4478	2.3237		3.2662	2.1963	2.1433	3.1131	2.5165	1.0896	3.3483	1.0912
H10	4.5877	3.3478	3.6923	5.3387	4.9419	2.2666	1.0915	2.1963	3.2662		2.5150	2.9429	1.7729	2.4467	3.3994	2.6942	4.2549
H11	4.5877	3.3478	3.6923	4.9419	5.3387	1.0915	2.2666	3.2662	2.1963	2.5150		1.7729	2.9429	3.3994	2.4467	4.2549	2.6942
H12	4.1675	2.7814	2.5757	4.3765	4.7657	1.0900	2.1518	3.1131	2.1433	2.9429	1.7729		2.1938	3.7518	3.0361	3.9151	2.4222
H13	4.1675	2.7814	2.5757	4.7657	4.3765	2.1518	1.0900	2.1433	3.1131	1.7729	2.9429	2.1938		3.0361	3.7518	2.4222	3.9151
H14	2.6764	2.1142	3.0260	3.5925	3.0520	2.8533	2.1603	1.0896	2.5165	2.4467	3.3994	3.7518	3.0361		2.2144	1.7786	3.5655
H15	2.6764	2.1142	3.0260	3.0520	3.5925	2.1603	2.8533	2.5165	1.0896	3.3994	2.4467	3.0361	3.7518	2.2144		3.5655	1.7786
H16	2.8954	2.2306	2.5665	3.8133	2.7473	3.4081	2.2020	1.0912	3.3483	2.6942	4.2549	3.9151	2.4222	1.7786	3.5655		4.3124
H17	2.8954	2.2306	2.5665	2.7473	3.8133	2.2020	3.4081	3.3483	1.0912	4.2549	2.6942	2.4222	3.9151	3.5655	1.7786	4.3124

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.819	N1	C2	C8	113.431
N1	C2	C9	113.431	C2	N1	H4	108.979
C2	N1	H5	108.979	C2	C8	C7	102.201
C2	C8	H14	106.384	C2	C8	H16	115.590
C2	C9	C6	102.201	C2	C9	H15	106.384
C2	C9	H17	115.590	H3	C2	C8	109.302
H3	C2	C9	109.302	H4	N1	H5	106.268
C6	C7	C8	104.263	C6	C7	H10	115.679
C6	C7	H13	106.655	C6	C9	H15	109.858
C6	C9	H17	113.116	C7	C6	C9	104.263
C7	C6	H11	115.679	C7	C6	H12	106.655
C7	C8	H14	109.858	C7	C8	H16	113.116
C8	C2	C9	98.787	C8	C7	H10	112.638
C8	C7	H13	108.511	C9	C6	H11	112.638
C9	C6	H12	108.511	H10	C7	H13	108.722
H11	C6	H12	108.722	H14	C8	H16	109.290
H15	C9	H17	109.290

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.413
2	C	-0.053
3	H	0.109
4	H	0.194
5	H	0.194
6	C	-0.249
7	C	-0.249
8	C	-0.250
9	C	-0.250
10	H	0.121
11	H	0.121
12	H	0.118
13	H	0.118
14	H	0.122
15	H	0.122
16	H	0.121
17	H	0.121

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

	x	y	z	Total
	1.268	-0.022	0.000	1.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.555	3.707	0.000
y	3.707	-39.218	0.000
z	0.000	0.000	-38.587

Traceless
	x	y	z
x	-0.652	3.707	0.000
y	3.707	-0.147	0.000
z	0.000	0.000	0.799

Polar
3z²-r²	1.598
x²-y²	-0.337
xy	3.707
xz	0.000
yz	0.000

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

	x	y	z
x	8.609	0.242	0.000
y	0.242	10.674	0.000
z	0.000	0.000	9.817

<r²> (average value of r²) Å²

<r²>	172.445
(<r²>)^1/2	13.132

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)