CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-251.999278
Energy at 298.15K	-252.012794
Nuclear repulsion energy	254.389854

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3364	1.09
2	A	3094	2990	86.18
3	A	3070	2968	18.21
4	A	3051	2949	38.54
5	A	3032	2931	32.78
6	A	2911	2814	65.69
7	A	1654	1599	25.32
8	A	1525	1474	2.47
9	A	1503	1453	4.12
10	A	1402	1355	20.46
11	A	1336	1292	0.46
12	A	1312	1268	0.37
13	A	1241	1200	1.43
14	A	1201	1161	1.68
15	A	1108	1071	12.37
16	A	1042	1007	0.36
17	A	987	954	9.73
18	A	898	868	20.54
19	A	879	849	15.28
20	A	852	824	85.62
21	A	763	738	0.54
22	A	538	520	3.03
23	A	464	448	9.29
24	A	180	174	0.95
25	A	3554	3435	0.07
26	A	3075	2973	6.77
27	A	3061	2959	51.62
28	A	3037	2936	17.05
29	A	3028	2927	34.68
30	A	1501	1450	2.95
31	A	1492	1442	0.15
32	A	1392	1346	1.28
33	A	1335	1291	0.14
34	A	1307	1263	0.39
35	A	1282	1239	0.72
36	A	1224	1183	0.25
37	A	1202	1162	0.52
38	A	1031	996	0.10
39	A	986	953	0.05
40	A	941	910	2.99
41	A	820	793	0.00
42	A	637	616	0.01
43	A	352	341	8.75
44	A	227	219	28.16
45	A	50	48	0.11

Unscaled Zero Point Vibrational Energy (zpe) 34527.4 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33374.2 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/cc-pVTZ

A	B	C
0.21261	0.09994	0.07458

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.024	1.896	0.000
C2	0.000	0.851	0.000
H3	1.023	1.261	0.000
H4	-0.919	2.495	0.811
H5	-0.919	2.495	-0.811
C6	0.649	-1.359	0.779
C7	0.649	-1.359	-0.779
C8	-0.134	-0.099	-1.194
C9	-0.134	-0.099	1.194
H10	0.200	-2.263	-1.190
H11	0.200	-2.263	1.190
H12	1.671	-1.320	1.157
H13	1.671	-1.320	-1.157
H14	-1.195	-0.323	-1.326
H15	-1.195	-0.323	1.326
H16	0.227	0.337	-2.128
H17	0.227	0.337	2.128

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4633	2.1432	1.0137	1.0137	3.7419	3.7419	2.4895	2.4895	4.4957	4.4957	4.3527	4.3527	2.5902	2.5902	2.9198	2.9198
C2	1.4633		1.1019	2.0508	2.0508	2.4315	2.4315	1.5317	1.5317	3.3395	3.3395	2.9738	2.9738	2.1362	2.1362	2.2008	2.2008
H3	2.1432	1.1019		2.4396	2.4396	2.7591	2.7591	2.1478	2.1478	3.8094	3.8094	2.9019	2.9019	3.0307	3.0307	2.4524	2.4524
H4	1.0137	2.0508	2.4396		1.6223	4.1610	4.4543	3.3711	2.7367	5.2814	4.9024	4.6242	5.0136	3.5469	2.8773	3.8223	2.7760
H5	1.0137	2.0508	2.4396	1.6223		4.4543	4.1610	2.7367	3.3711	4.9024	5.2814	5.0136	4.6242	2.8773	3.5469	2.7760	3.8223
C6	3.7419	2.4315	2.7591	4.1610	4.4543		1.5573	2.4687	1.5410	2.2118	1.0896	1.0907	2.1891	2.9839	2.1850	3.3912	2.2076
C7	3.7419	2.4315	2.7591	4.4543	4.1610	1.5573		1.5410	2.4687	1.0896	2.2118	2.1891	1.0907	2.1850	2.9839	2.2076	3.3912
C8	2.4895	1.5317	2.1478	3.3711	2.7367	2.4687	1.5410		2.3886	2.1901	3.2372	3.2059	2.1798	1.0925	2.7436	1.0914	3.3698
C9	2.4895	1.5317	2.1478	2.7367	3.3711	1.5410	2.4687	2.3886		3.2372	2.1901	2.1798	3.2059	2.7436	1.0925	3.3698	1.0914
H10	4.4957	3.3395	3.8094	5.2814	4.9024	2.2118	1.0896	2.1901	3.2372		2.3791	2.9254	1.7477	2.3939	3.4698	2.7639	4.2147
H11	4.4957	3.3395	3.8094	4.9024	5.2814	1.0896	2.2118	3.2372	2.1901	2.3791		1.7477	2.9254	3.4698	2.3939	4.2147	2.7639
H12	4.3527	2.9738	2.9019	4.6242	5.0136	1.0907	2.1891	3.2059	2.1798	2.9254	1.7477		2.3134	3.9209	3.0396	3.9517	2.4024
H13	4.3527	2.9738	2.9019	5.0136	4.6242	2.1891	1.0907	2.1798	3.2059	1.7477	2.9254	2.3134		3.0396	3.9209	2.4024	3.9517
H14	2.5902	2.1362	3.0307	3.5469	2.8773	2.9839	2.1850	1.0925	2.7436	2.3939	3.4698	3.9209	3.0396		2.6517	1.7611	3.7928
H15	2.5902	2.1362	3.0307	2.8773	3.5469	2.1850	2.9839	2.7436	1.0925	3.4698	2.3939	3.0396	3.9209	2.6517		3.7928	1.7611
H16	2.9198	2.2008	2.4524	3.8223	2.7760	3.3912	2.2076	1.0914	3.3698	2.7639	4.2147	3.9517	2.4024	1.7611	3.7928		4.2554
H17	2.9198	2.2008	2.4524	2.7760	3.8223	2.2076	3.3912	3.3698	1.0914	4.2147	2.7639	2.4024	3.9517	3.7928	1.7611	4.2554

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.569	N1	C2	C8	112.428
N1	C2	C9	112.428	C2	N1	H4	110.455
C2	N1	H5	110.455	C2	C8	C7	104.618
C2	C8	H14	107.814	C2	C8	H16	112.995
C2	C9	C6	104.618	C2	C9	H15	107.814
C2	C9	H17	112.995	H3	C2	C8	108.177
H3	C2	C9	108.177	H4	N1	H5	106.299
C6	C7	C8	105.649	C6	C7	H10	112.156
C6	C7	H13	110.282	C6	C9	H15	110.985
C6	C9	H17	112.873	C7	C6	C9	105.649
C7	C6	H11	112.156	C7	C6	H12	110.282
C7	C8	H14	110.985	C7	C8	H16	112.873
C8	C2	C9	102.478	C8	C7	H10	111.572
C8	C7	H13	110.684	C9	C6	H11	111.572
C9	C6	H12	110.684	H10	C7	H13	106.566
H11	C6	H12	106.566	H14	C8	H16	107.486
H15	C9	H17	107.486

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.323	-0.973
2	C	0.044	0.462
3	H	0.057	-0.082
4	H	0.122	0.335
5	H	0.122	0.335
6	C	-0.189	-0.067
7	C	-0.189	-0.067
8	C	-0.156	-0.049
9	C	-0.156	-0.049
10	H	0.091	0.024
11	H	0.091	0.024
12	H	0.085	0.019
13	H	0.085	0.019
14	H	0.076	0.035
15	H	0.076	0.035
16	H	0.082	0.000
17	H	0.082	0.000

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

	x	y	z	Total
	1.000	0.652	0.000	1.194
CHELPG
AIM
ESP	1.009	0.627	0.000	1.188

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.327	1.425	0.000
y	1.425	-36.098	0.000
z	0.000	0.000	-38.630

Traceless
	x	y	z
x	-4.963	1.425	0.000
y	1.425	4.380	0.000
z	0.000	0.000	0.583

Polar
3z²-r²	1.166
x²-y²	-6.229
xy	1.425
xz	0.000
yz	0.000

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

	x	y	z
x	8.928	-0.823	0.000
y	-0.823	10.416	0.000
z	0.000	0.000	9.892

<r²> (average value of r²) Å²

<r²>	172.123
(<r²>)^1/2	13.120

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)