CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-251.832063
Energy at 298.15K	-251.845590
Nuclear repulsion energy	254.547828

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3363	2.21
2	A	3131	3000	76.63
3	A	3108	2979	11.65
4	A	3078	2950	37.60
5	A	3059	2932	31.58
6	A	2928	2806	73.47
7	A	1663	1594	27.34
8	A	1531	1467	1.99
9	A	1506	1443	3.95
10	A	1417	1358	22.39
11	A	1339	1284	0.70
12	A	1314	1259	0.22
13	A	1249	1197	1.62
14	A	1206	1156	2.65
15	A	1134	1087	9.39
16	A	1064	1020	0.11
17	A	993	952	12.82
18	A	912	875	18.38
19	A	894	857	19.81
20	A	866	830	91.78
21	A	764	732	1.46
22	A	540	518	2.83
23	A	462	442	10.74
24	A	185	177	1.19
25	A	3596	3446	0.01
26	A	3114	2985	7.59
27	A	3100	2971	33.43
28	A	3065	2937	30.70
29	A	3056	2929	30.76
30	A	1502	1440	2.24
31	A	1491	1429	0.10
32	A	1400	1342	2.24
33	A	1336	1280	0.27
34	A	1302	1248	0.16
35	A	1283	1230	1.23
36	A	1228	1177	0.09
37	A	1202	1152	0.45
38	A	1044	1000	0.10
39	A	983	942	0.01
40	A	956	916	3.20
41	A	824	790	0.01
42	A	631	605	0.06
43	A	355	340	13.04
44	A	246	235	34.11
45	A	48	46	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34804.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 33356.2 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 B3PW91/6-31G**

A	B	C
0.21299	0.10021	0.07487

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.020	1.894	0.000
C2	0.000	0.851	0.000
H3	1.034	1.251	0.000
H4	-0.897	2.494	0.811
H5	-0.897	2.494	-0.811
C6	0.652	-1.354	0.778
C7	0.652	-1.354	-0.778
C8	-0.141	-0.101	-1.190
C9	-0.141	-0.101	1.190
H10	0.211	-2.266	-1.193
H11	0.211	-2.266	1.193
H12	1.678	-1.304	1.158
H13	1.678	-1.304	-1.158
H14	-1.208	-0.330	-1.304
H15	-1.208	-0.330	1.304
H16	0.205	0.333	-2.135
H17	0.205	0.333	2.135

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4586	2.1522	1.0166	1.0166	3.7350	3.7350	2.4840	2.4840	4.4989	4.4989	4.3414	4.3414	2.5853	2.5853	2.9147	2.9147
C2	1.4586		1.1081	2.0400	2.0400	2.4278	2.4278	1.5312	1.5312	3.3442	3.3442	2.9669	2.9669	2.1347	2.1347	2.2067	2.2067
H3	2.1522	1.1081		2.4357	2.4357	2.7452	2.7452	2.1505	2.1505	3.8031	3.8031	2.8781	2.8781	3.0373	3.0373	2.4672	2.4672
H4	1.0166	2.0400	2.4357		1.6227	4.1484	4.4422	3.3637	2.7297	5.2820	4.9018	4.6020	4.9936	3.5426	2.8838	3.8165	2.7635
H5	1.0166	2.0400	2.4357	1.6227		4.4422	4.1484	2.7297	3.3637	4.9018	5.2820	4.9936	4.6020	2.8838	3.5426	2.7635	3.8165
C6	3.7350	2.4278	2.7452	4.1484	4.4422		1.5551	2.4639	1.5391	2.2154	1.0942	1.0954	2.1910	2.9733	2.1872	3.3956	2.2113
C7	3.7350	2.4278	2.7452	4.4422	4.1484	1.5551		1.5391	2.4639	1.0942	2.2154	2.1910	1.0954	2.1872	2.9733	2.2113	3.3956
C8	2.4840	1.5312	2.1505	3.3637	2.7297	2.4639	1.5391		2.3807	2.1927	3.2386	3.2045	2.1810	1.0970	2.7229	1.0959	3.3715
C9	2.4840	1.5312	2.1505	2.7297	3.3637	1.5391	2.4639	2.3807		3.2386	2.1927	2.1810	3.2045	2.7229	1.0970	3.3715	1.0959
H10	4.4989	3.3442	3.8031	5.2820	4.9018	2.2154	1.0942	2.1927	3.2386		2.3861	2.9328	1.7540	2.4022	3.4635	2.7641	4.2225
H11	4.4989	3.3442	3.8031	4.9018	5.2820	1.0942	2.2154	3.2386	2.1927	2.3861		1.7540	2.9328	3.4635	2.4022	4.2225	2.7641
H12	4.3414	2.9669	2.8781	4.6020	4.9936	1.0954	2.1910	3.2045	2.1810	2.9328	1.7540		2.3154	3.9163	3.0491	3.9614	2.4095
H13	4.3414	2.9669	2.8781	4.9936	4.6020	2.1910	1.0954	2.1810	3.2045	1.7540	2.9328	2.3154		3.0491	3.9163	2.4095	3.9614
H14	2.5853	2.1347	3.0373	3.5426	2.8838	2.9733	2.1872	1.0970	2.7229	2.4022	3.4635	3.9163	3.0491		2.6089	1.7681	3.7771
H15	2.5853	2.1347	3.0373	2.8838	3.5426	2.1872	2.9733	2.7229	1.0970	3.4635	2.4022	3.0491	3.9163	2.6089		3.7771	1.7681
H16	2.9147	2.2067	2.4672	3.8165	2.7635	3.3956	2.2113	1.0959	3.3715	2.7641	4.2225	3.9614	2.4095	1.7681	3.7771		4.2702
H17	2.9147	2.2067	2.4672	2.7635	3.8165	2.2113	3.3956	3.3715	1.0959	4.2225	2.7641	2.4095	3.9614	3.7771	1.7681	4.2702

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.263	N1	C2	C8	112.351
N1	C2	C9	112.351	C2	N1	H4	109.717
C2	N1	H5	109.717	C2	C8	C7	104.513
C2	C8	H14	107.478	C2	C8	H16	113.231
C2	C9	C6	104.513	C2	C9	H15	107.478
C2	C9	H17	113.231	H3	C2	C8	108.065
H3	C2	C9	108.065	H4	N1	H5	105.891
C6	C7	C8	105.558	C6	C7	H10	112.318
C6	C7	H13	110.308	C6	C9	H15	111.027
C6	C9	H17	113.033	C7	C6	C9	105.558
C7	C6	H11	112.318	C7	C6	H12	110.308
C7	C8	H14	111.027	C7	C8	H16	113.033
C8	C2	C9	102.047	C8	C7	H10	111.637
C8	C7	H13	110.631	C9	C6	H11	111.637
C9	C6	H12	110.631	H10	C7	H13	106.461
H11	C6	H12	106.461	H14	C8	H16	107.467
H15	C9	H17	107.467

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.632
2	C	0.010
3	H	0.094
4	H	0.252
5	H	0.252
6	C	-0.250
7	C	-0.250
8	C	-0.237
9	C	-0.237
10	H	0.125
11	H	0.125
12	H	0.124
13	H	0.124
14	H	0.136
15	H	0.136
16	H	0.113
17	H	0.113

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

	x	y	z	Total
	1.073	0.709	0.000	1.286
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.526	1.395	0.000
y	1.395	-34.516	0.000
z	0.000	0.000	-37.436

Traceless
	x	y	z
x	-5.550	1.395	0.000
y	1.395	4.965	0.000
z	0.000	0.000	0.584

Polar
3z²-r²	1.169
x²-y²	-7.010
xy	1.395
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	170.968
(<r²>)^1/2	13.075

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3PW91/6-31G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)