CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-44.714569
Energy at 298.15K	-44.727973
Nuclear repulsion energy	140.907433

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3380	5.75
2	A	3075	2996	157.73
3	A	3049	2971	10.84
4	A	3018	2941	34.79
5	A	2997	2920	69.07
6	A	2869	2796	99.39
7	A	1692	1649	39.93
8	A	1541	1502	3.23
9	A	1523	1484	5.42
10	A	1391	1356	27.23
11	A	1334	1300	1.20
12	A	1307	1274	0.90
13	A	1239	1207	2.67
14	A	1196	1165	0.25
15	A	1121	1092	15.39
16	A	1054	1027	0.42
17	A	984	959	3.04
18	A	891	868	2.25
19	A	864	842	0.72
20	A	768	749	6.10
21	A	670	653	192.34
22	A	534	520	4.87
23	A	459	447	17.11
24	A	173	169	0.80
25	A	3591	3500	0.60
26	A	3056	2978	16.01
27	A	3033	2956	35.80
28	A	2999	2923	109.40
29	A	2990	2914	3.89
30	A	1520	1481	4.65
31	A	1512	1473	1.00
32	A	1384	1349	3.54
33	A	1334	1300	0.23
34	A	1309	1275	0.49
35	A	1271	1238	0.66
36	A	1212	1181	0.03
37	A	1197	1166	1.55
38	A	1030	1004	1.00
39	A	991	966	0.11
40	A	935	911	4.15
41	A	823	802	0.01
42	A	636	619	0.04
43	A	346	337	9.01
44	A	201	196	39.92
45	A	53	51	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34318.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33443.6 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/CEP-121G

A	B	C
0.20710	0.09730	0.07252

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.057	1.898	0.000
C2	0.000	0.858	0.000
H3	1.022	1.294	0.000
H4	-1.074	2.472	0.841
H5	-1.074	2.472	-0.841
C6	0.678	-1.380	0.789
C7	0.678	-1.380	-0.789
C8	-0.124	-0.106	-1.213
C9	-0.124	-0.106	1.213
H10	0.225	-2.292	-1.200
H11	0.225	-2.292	1.200
H12	1.707	-1.337	1.171
H13	1.707	-1.337	-1.171
H14	-1.190	-0.338	-1.349
H15	-1.190	-0.338	1.349
H16	0.247	0.334	-2.149
H17	0.247	0.334	2.149

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4826	2.1651	1.0185	1.0185	3.7914	3.7914	2.5212	2.5212	4.5428	4.5428	4.4132	4.4132	2.6143	2.6143	2.9601	2.9601
C2	1.4826		1.1112	2.1135	2.1135	2.4678	2.4678	1.5540	1.5540	3.3782	3.3782	3.0174	3.0174	2.1599	2.1599	2.2256	2.2256
H3	2.1651	1.1112		2.5479	2.5479	2.8088	2.8088	2.1778	2.1778	3.8641	3.8641	2.9600	2.9600	3.0617	3.0617	2.4777	2.4777
H4	1.0185	2.1135	2.5479		1.6824	4.2319	4.5348	3.4303	2.7726	5.3431	4.9510	4.7281	5.1279	3.5642	2.8571	3.9059	2.8328
H5	1.0185	2.1135	2.5479	1.6824		4.5348	4.2319	2.7726	3.4303	4.9510	5.3431	5.1279	4.7281	2.8571	3.5642	2.8328	3.9059
C6	3.7914	2.4678	2.8088	4.2319	4.5348		1.5779	2.5042	1.5635	2.2340	1.0977	1.0989	2.2144	3.0245	2.2111	3.4288	2.2304
C7	3.7914	2.4678	2.8088	4.5348	4.2319	1.5779		1.5635	2.5042	1.0977	2.2340	2.2144	1.0989	2.2111	3.0245	2.2304	3.4288
C8	2.5212	1.5540	2.1778	3.4303	2.7726	2.5042	1.5635		2.4251	2.2137	3.2739	3.2480	2.2067	1.0993	2.7845	1.0994	3.4105
C9	2.5212	1.5540	2.1778	2.7726	3.4303	1.5635	2.5042	2.4251		3.2739	2.2137	2.2067	3.2480	2.7845	1.0993	3.4105	1.0994
H10	4.5428	3.3782	3.8641	5.3431	4.9510	2.2340	1.0977	2.2137	3.2739		2.3992	2.9543	1.7630	2.4178	3.5101	2.7929	4.2558
H11	4.5428	3.3782	3.8641	4.9510	5.3431	1.0977	2.2340	3.2739	2.2137	2.3992		1.7630	2.9543	3.5101	2.4178	4.2558	2.7929
H12	4.4132	3.0174	2.9600	4.7281	5.1279	1.0989	2.2144	3.2480	2.2067	2.9543	1.7630		2.3422	3.9680	3.0698	3.9937	2.4255
H13	4.4132	3.0174	2.9600	5.1279	4.7281	2.2144	1.0989	2.2067	3.2480	1.7630	2.9543	2.3422		3.0698	3.9680	2.4255	3.9937
H14	2.6143	2.1599	3.0617	3.5642	2.8571	3.0245	2.2111	1.0993	2.7845	2.4178	3.5101	3.9680	3.0698		2.6989	1.7763	3.8412
H15	2.6143	2.1599	3.0617	2.8571	3.5642	2.2111	3.0245	2.7845	1.0993	3.5101	2.4178	3.0698	3.9680	2.6989		3.8412	1.7763
H16	2.9601	2.2256	2.4777	3.9059	2.8328	3.4288	2.2304	1.0994	3.4105	2.7929	4.2558	3.9937	2.4255	1.7763	3.8412		4.2980
H17	2.9601	2.2256	2.4777	2.8328	3.9059	2.2304	3.4288	3.4105	1.0994	4.2558	2.7929	2.4255	3.9937	3.8412	1.7763	4.2980

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.379	N1	C2	C8	112.228
N1	C2	C9	112.228	C2	N1	H4	114.055
C2	N1	H5	114.055	C2	C8	C7	104.668
C2	C8	H14	107.753	C2	C8	H16	112.901
C2	C9	C6	104.668	C2	C9	H15	107.753
C2	C9	H17	112.901	H3	C2	C8	108.454
H3	C2	C9	108.454	H4	N1	H5	111.358
C6	C7	C8	105.718	C6	C7	H10	111.967
C6	C7	H13	110.350	C6	C9	H15	111.066
C6	C9	H17	112.606	C7	C6	C9	105.718
C7	C6	H11	111.967	C7	C6	H12	110.350
C7	C8	H14	111.066	C7	C8	H16	112.606
C8	C2	C9	102.568	C8	C7	H10	111.366
C8	C7	H13	110.750	C9	C6	H11	111.366
C9	C6	H12	110.750	H10	C7	H13	106.757
H11	C6	H12	106.757	H14	C8	H16	107.776
H15	C9	H17	107.776

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.592
2	C	0.044
3	H	0.101
4	H	0.261
5	H	0.261
6	C	-0.260
7	C	-0.260
8	C	-0.292
9	C	-0.292
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.134
15	H	0.134
16	H	0.126
17	H	0.126

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

	x	y	z	Total
	0.969	0.759	0.000	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.524	0.693	0.000
y	0.693	-35.467	0.000
z	0.000	0.000	-38.327

Traceless
	x	y	z
x	-5.627	0.693	0.000
y	0.693	4.959	0.000
z	0.000	0.000	0.669

Polar
3z²-r²	1.337
x²-y²	-7.057
xy	0.693
xz	0.000
yz	0.000

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

	x	y	z
x	8.789	-0.761	0.000
y	-0.761	9.911	0.000
z	0.000	0.000	9.596

<r²> (average value of r²) Å²

<r²>	147.196
(<r²>)^1/2	12.132

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)