CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-251.811463
Energy at 298.15K	-251.824978
Nuclear repulsion energy	255.670696

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3361	3.95
2	A	3124	2994	96.20
3	A	3100	2972	16.62
4	A	3074	2947	40.95
5	A	3054	2928	39.21
6	A	2928	2807	77.19
7	A	1713	1642	40.22
8	A	1533	1469	3.00
9	A	1507	1445	6.14
10	A	1411	1353	21.60
11	A	1340	1285	0.05
12	A	1316	1261	0.43
13	A	1252	1200	1.10
14	A	1208	1158	3.00
15	A	1134	1087	9.38
16	A	1069	1025	0.11
17	A	997	956	17.39
18	A	920	882	24.78
19	A	902	864	21.90
20	A	877	841	81.65
21	A	763	731	1.04
22	A	538	516	3.53
23	A	454	436	9.80
24	A	184	176	1.12
25	A	3584	3435	0.34
26	A	3106	2977	10.06
27	A	3091	2963	48.00
28	A	3060	2933	30.19
29	A	3051	2924	33.61
30	A	1503	1441	4.02
31	A	1491	1430	0.53
32	A	1405	1347	0.96
33	A	1339	1283	0.51
34	A	1303	1249	0.02
35	A	1288	1235	1.64
36	A	1233	1182	0.23
37	A	1203	1153	0.49
38	A	1051	1007	0.10
39	A	981	941	0.06
40	A	961	921	4.13
41	A	823	789	0.00
42	A	625	599	0.00
43	A	350	335	13.27
44	A	245	235	35.42
45	A	39	37	0.15

Unscaled Zero Point Vibrational Energy (zpe) 34817.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33375.8 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 B1B95/6-311G*

A	B	C
0.21519	0.10106	0.07563

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.173	2.136	0.000
C2	0.459	0.709	0.000
H3	1.541	0.483	0.000
H4	0.599	2.571	0.811
H5	0.599	2.571	-0.811
C6	-0.180	-1.485	0.774
C7	-0.180	-1.485	-0.774
C8	-0.180	-0.008	-1.182
C9	-0.180	-0.008	1.182
H10	-1.036	-2.018	-1.189
H11	-1.036	-2.018	1.189
H12	0.711	-1.989	1.155
H13	0.711	-1.989	-1.155
H14	-1.200	0.375	-1.282
H15	-1.200	0.375	1.282
H16	0.333	0.175	-2.129
H17	0.333	0.175	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4548	2.1457	1.0137	1.0137	3.7190	3.7190	2.4731	2.4731	4.4868	4.4868	4.3165	4.3165	2.5745	2.5745	2.8987	2.8987
C2	1.4548		1.1049	2.0350	2.0350	2.4129	2.4129	1.5233	1.5233	3.3303	3.3303	2.9454	2.9454	2.1235	2.1235	2.1989	2.1989
H3	2.1457	1.1049		2.4301	2.4301	2.7260	2.7260	2.1446	2.1446	3.7829	3.7829	2.8511	2.8511	3.0278	3.0278	2.4670	2.4670
H4	1.0137	2.0350	2.4301		1.6212	4.1298	4.4231	3.3505	2.7191	5.2660	4.8863	4.5736	4.9662	3.5263	2.8772	3.8015	2.7473
H5	1.0137	2.0350	2.4301	1.6212		4.4231	4.1298	2.7191	3.3505	4.8863	5.2660	4.9662	4.5736	2.8772	3.5263	2.7473	3.8015
C6	3.7190	2.4129	2.7260	4.1298	4.4231		1.5477	2.4509	1.5323	2.2069	1.0909	1.0923	2.1837	2.9541	2.1813	3.3834	2.2038
C7	3.7190	2.4129	2.7260	4.4231	4.1298	1.5477		1.5323	2.4509	1.0909	2.2069	2.1837	1.0923	2.1813	2.9541	2.2038	3.3834
C8	2.4731	1.5233	2.1446	3.3505	2.7191	2.4509	1.5323		2.3641	2.1852	3.2244	3.1904	2.1720	1.0942	2.6942	1.0929	3.3559
C9	2.4731	1.5233	2.1446	2.7191	3.3505	1.5323	2.4509	2.3641		3.2244	2.1852	2.1720	3.1904	2.6942	1.0942	3.3559	1.0929
H10	4.4868	3.3303	3.7829	5.2660	4.8863	2.2069	1.0909	2.1852	3.2244		2.3779	2.9238	1.7479	2.4009	3.4441	2.7518	4.2070
H11	4.4868	3.3303	3.7829	4.8863	5.2660	1.0909	2.2069	3.2244	2.1852	2.3779		1.7479	2.9238	3.4441	2.4009	4.2070	2.7518
H12	4.3165	2.9454	2.8511	4.5736	4.9662	1.0923	2.1837	3.1904	2.1720	2.9238	1.7479		2.3102	3.8960	3.0422	3.9511	2.4028
H13	4.3165	2.9454	2.8511	4.9662	4.5736	2.1837	1.0923	2.1720	3.1904	1.7479	2.9238	2.3102		3.0422	3.8960	2.4028	3.9511
H14	2.5745	2.1235	3.0278	3.5263	2.8772	2.9541	2.1813	1.0942	2.6942	2.4009	3.4441	3.8960	3.0422		2.5641	1.7633	3.7455
H15	2.5745	2.1235	3.0278	2.8772	3.5263	2.1813	2.9541	2.6942	1.0942	3.4441	2.4009	3.0422	3.8960	2.5641		3.7455	1.7633
H16	2.8987	2.1989	2.4670	3.8015	2.7473	3.3834	2.2038	1.0929	3.3559	2.7518	4.2070	3.9511	2.4028	1.7633	3.7455		4.2586
H17	2.8987	2.1989	2.4670	2.7473	3.8015	2.2038	3.3834	3.3559	1.0929	4.2070	2.7518	2.4028	3.9511	3.7455	1.7633	4.2586

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.203	N1	C2	C8	112.264
N1	C2	C9	112.264	C2	N1	H4	109.760
C2	N1	H5	109.760	C2	C8	C7	104.306
C2	C8	H14	107.307	C2	C8	H16	113.356
C2	C9	C6	104.306	C2	C9	H15	107.307
C2	C9	H17	113.356	H3	C2	C8	108.316
H3	C2	C9	108.316	H4	N1	H5	106.184
C6	C7	C8	105.450	C6	C7	H10	112.365
C6	C7	H13	110.429	C6	C9	H15	111.207
C6	C9	H17	113.104	C7	C6	C9	105.450
C7	C6	H11	112.365	C7	C6	H12	110.429
C7	C8	H14	111.207	C7	C8	H16	113.104
C8	C2	C9	101.783	C8	C7	H10	111.720
C8	C7	H13	110.577	C9	C6	H11	111.720
C9	C6	H12	110.577	H10	C7	H13	106.375
H11	C6	H12	106.375	H14	C8	H16	107.462
H15	C9	H17	107.462

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.751
2	C	-0.105
3	H	0.191
4	H	0.318
5	H	0.318
6	C	-0.436
7	C	-0.436
8	C	-0.430
9	C	-0.430
10	H	0.223
11	H	0.223
12	H	0.218
13	H	0.218
14	H	0.228
15	H	0.228
16	H	0.212
17	H	0.212

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

	x	y	z	Total
	1.346	0.040	0.000	1.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.774	3.864	0.000
y	3.864	-38.712	0.000
z	0.000	0.000	-38.120

Traceless
	x	y	z
x	-0.358	3.864	0.000
y	3.864	-0.265	0.000
z	0.000	0.000	0.623

Polar
3z²-r²	1.246
x²-y²	-0.062
xy	3.864
xz	0.000
yz	0.000

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

	x	y	z
x	8.074	0.281	0.000
y	0.281	9.954	0.000
z	0.000	0.000	9.274

<r²> (average value of r²) Å²

<r²>	170.026
(<r²>)^1/2	13.039

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)