CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-251.695602
Energy at 298.15K	-251.709045
Nuclear repulsion energy	254.552615

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3400	0.36
2	A	3147	3002	87.17
3	A	3126	2982	8.17
4	A	3089	2946	30.57
5	A	3073	2930	40.29
6	A	2919	2784	89.23
7	A	1708	1629	34.41
8	A	1559	1487	2.91
9	A	1541	1470	6.51
10	A	1423	1358	33.87
11	A	1360	1297	0.79
12	A	1333	1271	0.52
13	A	1264	1205	2.73
14	A	1220	1164	0.33
15	A	1166	1112	10.29
16	A	1084	1034	0.15
17	A	1008	961	2.79
18	A	921	878	1.44
19	A	899	858	0.41
20	A	784	748	5.53
21	A	623	594	208.80
22	A	546	521	14.81
23	A	461	440	20.27
24	A	184	175	0.64
25	A	3684	3514	0.84
26	A	3131	2986	12.90
27	A	3115	2970	29.70
28	A	3074	2932	47.97
29	A	3069	2927	15.37
30	A	1536	1464	4.10
31	A	1528	1457	1.07
32	A	1413	1347	2.32
33	A	1364	1301	0.67
34	A	1329	1268	0.67
35	A	1298	1238	0.89
36	A	1237	1180	0.25
37	A	1218	1162	1.57
38	A	1054	1005	1.34
39	A	1007	960	0.17
40	A	964	920	2.69
41	A	842	803	0.06
42	A	641	611	0.09
43	A	354	338	9.16
44	A	209	199	40.41
45	A	52	49	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35060.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 33437.5 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 B1B95/6-31G

A	B	C
0.21324	0.10015	0.07484

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.183	2.139	0.000
C2	0.466	0.714	0.000
H3	1.550	0.481	0.000
H4	0.460	2.631	0.839
H5	0.460	2.631	-0.839
C6	-0.175	-1.494	0.778
C7	-0.175	-1.494	-0.778
C8	-0.175	-0.009	-1.189
C9	-0.175	-0.009	1.189
H10	-1.038	-2.025	-1.190
H11	-1.038	-2.025	1.190
H12	0.718	-2.000	1.159
H13	0.718	-2.000	-1.159
H14	-1.197	0.374	-1.288
H15	-1.197	0.374	1.288
H16	0.344	0.171	-2.136
H17	0.344	0.171	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4523	2.1486	1.0109	1.0109	3.7325	3.7325	2.4813	2.4813	4.4989	4.4989	4.3309	4.3309	2.5848	2.5848	2.9086	2.9086
C2	1.4523		1.1085	2.0919	2.0919	2.4276	2.4276	1.5327	1.5327	3.3434	3.3434	2.9619	2.9619	2.1312	2.1312	2.2072	2.2072
H3	2.1486	1.1085		2.5523	2.5523	2.7349	2.7349	2.1516	2.1516	3.7929	3.7929	2.8614	2.8614	3.0358	3.0358	2.4719	2.4719
H4	1.0109	2.0919	2.5523		1.6777	4.1737	4.4755	3.3890	2.7376	5.2941	4.9026	4.6487	5.0496	3.5161	2.8357	3.8615	2.7830
H5	1.0109	2.0919	2.5523	1.6777		4.4755	4.1737	2.7376	3.3890	4.9026	5.2941	5.0496	4.6487	2.8357	3.5161	2.7830	3.8615
C6	3.7325	2.4276	2.7349	4.1737	4.4755		1.5555	2.4646	1.5409	2.2128	1.0932	1.0947	2.1918	2.9667	2.1894	3.3959	2.2107
C7	3.7325	2.4276	2.7349	4.4755	4.1737	1.5555		1.5409	2.4646	1.0932	2.2128	2.1918	1.0947	2.1894	2.9667	2.2107	3.3959
C8	2.4813	1.5327	2.1516	3.3890	2.7376	2.4646	1.5409		2.3787	2.1922	3.2351	3.2053	2.1819	1.0959	2.7073	1.0947	3.3703
C9	2.4813	1.5327	2.1516	2.7376	3.3890	1.5409	2.4646	2.3787		3.2351	2.1922	2.1819	3.2053	2.7073	1.0959	3.3703	1.0947
H10	4.4989	3.3434	3.7929	5.2941	4.9026	2.2128	1.0932	2.1922	3.2351		2.3796	2.9324	1.7559	2.4055	3.4521	2.7615	4.2179
H11	4.4989	3.3434	3.7929	4.9026	5.2941	1.0932	2.2128	3.2351	2.1922	2.3796		1.7559	2.9324	3.4521	2.4055	4.2179	2.7615
H12	4.3309	2.9619	2.8614	4.6487	5.0496	1.0947	2.1918	3.2053	2.1819	2.9324	1.7559		2.3179	3.9101	3.0524	3.9633	2.4096
H13	4.3309	2.9619	2.8614	5.0496	4.6487	2.1918	1.0947	2.1819	3.2053	1.7559	2.9324	2.3179		3.0524	3.9101	2.4096	3.9633
H14	2.5848	2.1312	3.0358	3.5161	2.8357	2.9667	2.1894	1.0959	2.7073	2.4055	3.4521	3.9101	3.0524		2.5763	1.7710	3.7605
H15	2.5848	2.1312	3.0358	2.8357	3.5161	2.1894	2.9667	2.7073	1.0959	3.4521	2.4055	3.0524	3.9101	2.5763		3.7605	1.7710
H16	2.9086	2.2072	2.4719	3.8615	2.7830	3.3959	2.2107	1.0947	3.3703	2.7615	4.2179	3.9633	2.4096	1.7710	3.7605		4.2717
H17	2.9086	2.2072	2.4719	2.7830	3.8615	2.2107	3.3959	3.3703	1.0947	4.2179	2.7615	2.4096	3.9633	3.7605	1.7710	4.2717

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.398	N1	C2	C8	112.431
N1	C2	C9	112.431	C2	N1	H4	115.088
C2	N1	H5	115.088	C2	C8	C7	104.339
C2	C8	H14	107.171	C2	C8	H16	113.244
C2	C9	C6	104.339	C2	C9	H15	107.171
C2	C9	H17	113.244	H3	C2	C8	108.024
H3	C2	C9	108.024	H4	N1	H5	112.156
C6	C7	C8	105.492	C6	C7	H10	112.143
C6	C7	H13	110.377	C6	C9	H15	111.144
C6	C9	H17	112.934	C7	C6	C9	105.492
C7	C6	H11	112.143	C7	C6	H12	110.377
C7	C8	H14	111.144	C7	C8	H16	112.934
C8	C2	C9	101.788	C8	C7	H10	111.527
C8	C7	H13	110.618	C9	C6	H11	111.527
C9	C6	H12	110.618	H10	C7	H13	106.748
H11	C6	H12	106.748	H14	C8	H16	107.889
H15	C9	H17	107.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.728
2	C	-0.015
3	H	0.126
4	H	0.291
5	H	0.291
6	C	-0.304
7	C	-0.304
8	C	-0.290
9	C	-0.290
10	H	0.153
11	H	0.153
12	H	0.151
13	H	0.151
14	H	0.166
15	H	0.166
16	H	0.141
17	H	0.141

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

	x	y	z	Total
	1.155	0.187	0.000	1.170
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.991	3.377	0.000
y	3.377	-36.886	0.000
z	0.000	0.000	-37.310

Traceless
	x	y	z
x	-1.892	3.377	0.000
y	3.377	1.265	0.000
z	0.000	0.000	0.628

Polar
3z²-r²	1.256
x²-y²	-2.105
xy	3.377
xz	0.000
yz	0.000

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

	x	y	z
x	7.352	0.153	0.000
y	0.153	9.111	0.000
z	0.000	0.000	8.466

<r²> (average value of r²) Å²

<r²>	171.029
(<r²>)^1/2	13.078

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)