CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-250.529666
Energy at 298.15K	-250.543172
Nuclear repulsion energy	252.550274

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3261	6.29
2	A	3135	3025	69.68
3	A	3113	3003	7.94
4	A	3084	2976	22.64
5	A	3068	2960	28.62
6	A	2924	2821	73.83
7	A	1716	1656	17.12
8	A	1575	1520	2.35
9	A	1557	1502	5.95
10	A	1412	1363	27.46
11	A	1355	1307	0.31
12	A	1341	1294	0.88
13	A	1267	1222	1.77
14	A	1219	1176	0.08
15	A	1110	1071	4.60
16	A	1040	1004	0.17
17	A	990	955	3.01
18	A	890	859	2.16
19	A	865	835	0.15
20	A	772	745	6.39
21	A	744	718	167.24
22	A	544	525	3.21
23	A	462	446	15.19
24	A	182	176	0.95
25	A	3470	3348	1.16
26	A	3119	3010	6.85
27	A	3100	2991	19.63
28	A	3070	2962	43.09
29	A	3064	2956	15.05
30	A	1550	1495	3.65
31	A	1542	1488	0.69
32	A	1412	1363	1.01
33	A	1363	1315	0.52
34	A	1334	1287	0.77
35	A	1310	1264	2.71
36	A	1245	1201	0.07
37	A	1220	1177	1.58
38	A	1036	999	0.16
39	A	1007	972	0.19
40	A	931	898	3.46
41	A	831	802	0.00
42	A	646	623	0.09
43	A	350	338	13.62
44	A	241	232	41.51
45	A	49	47	0.11

Unscaled Zero Point Vibrational Energy (zpe) 34816.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 33594.5 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 B3LYP/3-21G

A	B	C
0.20940	0.09863	0.07370

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.084	1.871	0.000
C2	0.000	0.866	0.000
H3	1.022	1.291	0.000
H4	-1.046	2.466	0.835
H5	-1.046	2.466	-0.835
C6	0.690	-1.354	0.788
C7	0.690	-1.354	-0.788
C8	-0.132	-0.098	-1.201
C9	-0.132	-0.098	1.201
H10	0.249	-2.269	-1.193
H11	0.249	-2.269	1.193
H12	1.715	-1.279	1.162
H13	1.715	-1.279	-1.162
H14	-1.197	-0.339	-1.292
H15	-1.197	-0.339	1.292
H16	0.214	0.342	-2.143
H17	0.214	0.342	2.143

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4780	2.1843	1.0259	1.0259	3.7641	3.7641	2.4954	2.4954	4.5107	4.5107	4.3717	4.3717	2.5625	2.5625	2.9353	2.9353
C2	1.4780		1.1072	2.0859	2.0859	2.4548	2.4548	1.5462	1.5462	3.3643	3.3643	2.9827	2.9827	2.1340	2.1340	2.2164	2.2164
H3	2.1843	1.1072		2.5207	2.5207	2.7805	2.7805	2.1695	2.1695	3.8342	3.8342	2.9052	2.9052	3.0417	3.0417	2.4791	2.4791
H4	1.0259	2.0859	2.5207		1.6693	4.1966	4.4990	3.3996	2.7470	5.3121	4.9229	4.6650	5.0638	3.5236	2.8462	3.8688	2.7952
H5	1.0259	2.0859	2.5207	1.6693		4.4990	4.1966	2.7470	3.3996	4.9229	5.3121	5.0638	4.6650	2.8462	3.5236	2.7952	3.8688
C6	3.7641	2.4548	2.7805	4.1966	4.4990		1.5753	2.4919	1.5570	2.2260	1.0935	1.0947	2.2046	2.9860	2.2010	3.4190	2.2223
C7	3.7641	2.4548	2.7805	4.4990	4.1966	1.5753		1.5570	2.4919	1.0935	2.2260	2.2046	1.0947	2.2010	2.9860	2.2223	3.4190
C8	2.4954	1.5462	2.1695	3.3996	2.7470	2.4919	1.5570		2.4029	2.2047	3.2550	3.2242	2.1933	1.0954	2.7222	1.0953	3.3908
C9	2.4954	1.5462	2.1695	2.7470	3.3996	1.5570	2.4919	2.4029		3.2550	2.2047	2.1933	3.2242	2.7222	1.0954	3.3908	1.0953
H10	4.5107	3.3643	3.8342	5.3121	4.9229	2.2260	1.0935	2.2047	3.2550		2.3864	2.9458	1.7694	2.4145	3.4637	2.7788	4.2366
H11	4.5107	3.3643	3.8342	4.9229	5.3121	1.0935	2.2260	3.2550	2.2047	2.3864		1.7694	2.9458	3.4637	2.4145	4.2366	2.7788
H12	4.3717	2.9827	2.9052	4.6650	5.0638	1.0947	2.2046	3.2242	2.1933	2.9458	1.7694		2.3244	3.9231	3.0632	3.9754	2.4172
H13	4.3717	2.9827	2.9052	5.0638	4.6650	2.2046	1.0947	2.1933	3.2242	1.7694	2.9458	2.3244		3.0632	3.9231	2.4172	3.9754
H14	2.5625	2.1340	3.0417	3.5236	2.8462	2.9860	2.2010	1.0954	2.7222	2.4145	3.4637	3.9231	3.0632		2.5845	1.7827	3.7755
H15	2.5625	2.1340	3.0417	2.8462	3.5236	2.2010	2.9860	2.7222	1.0954	3.4637	2.4145	3.0632	3.9231	2.5845		3.7755	1.7827
H16	2.9353	2.2164	2.4791	3.8688	2.7952	3.4190	2.2223	1.0953	3.3908	2.7788	4.2366	3.9754	2.4172	1.7827	3.7755		4.2856
H17	2.9353	2.2164	2.4791	2.7952	3.8688	2.2223	3.4190	3.3908	1.0953	4.2366	2.7788	2.4172	3.9754	3.7755	1.7827	4.2856

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.565	N1	C2	C8	111.190
N1	C2	C9	111.190	C2	N1	H4	111.558
C2	N1	H5	111.558	C2	C8	C7	104.570
C2	C8	H14	106.525	C2	C8	H16	112.977
C2	C9	C6	104.570	C2	C9	H15	106.525
C2	C9	H17	112.977	H3	C2	C8	108.567
H3	C2	C9	108.567	H4	N1	H5	108.902
C6	C7	C8	105.412	C6	C7	H10	111.769
C6	C7	H13	110.007	C6	C9	H15	110.962
C6	C9	H17	112.671	C7	C6	C9	105.412
C7	C6	H11	111.769	C7	C6	H12	110.007
C7	C8	H14	110.962	C7	C8	H16	112.671
C8	C2	C9	101.981	C8	C7	H10	111.365
C8	C7	H13	110.387	C9	C6	H11	111.365
C9	C6	H12	110.387	H10	C7	H13	107.915
H11	C6	H12	107.915	H14	C8	H16	108.936
H15	C9	H17	108.936

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.653	-1.049
2	C	-0.060	0.405
3	H	0.156	-0.030
4	H	0.258	0.382
5	H	0.258	0.382
6	C	-0.379	-0.137
7	C	-0.379	-0.137
8	C	-0.360	-0.152
9	C	-0.360	-0.152
10	H	0.190	0.063
11	H	0.190	0.063
12	H	0.188	0.056
13	H	0.188	0.056
14	H	0.205	0.082
15	H	0.205	0.082
16	H	0.175	0.044
17	H	0.175	0.044

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

	x	y	z	Total
	0.976	0.873	0.000	1.310
CHELPG
AIM
ESP	0.969	0.874	0.000	1.305

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.854	0.751	0.000
y	0.751	-34.489	0.000
z	0.000	0.000	-37.786

Traceless
	x	y	z
x	-5.716	0.751	0.000
y	0.751	5.331	0.000
z	0.000	0.000	0.385

Polar
3z²-r²	0.770
x²-y²	-7.364
xy	0.751
xz	0.000
yz	0.000

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

	x	y	z
x	7.350	-0.758	0.000
y	-0.758	8.508	0.000
z	0.000	0.000	8.186

<r²> (average value of r²) Å²

<r²>	173.335
(<r²>)^1/2	13.166

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)