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	-251.827387
Energy at 298.15K	-251.840889
Nuclear repulsion energy	255.647557

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	3512	3372	1.36
2	A	3123	2998	82.56
3	A	3100	2976	13.31
4	A	3072	2949	40.58
5	A	3052	2930	34.72
6	A	2927	2810	70.77
7	A	1656	1590	32.01
8	A	1517	1456	3.16
9	A	1492	1433	5.70
10	A	1402	1347	22.87
11	A	1330	1277	0.13
12	A	1305	1253	0.60
13	A	1241	1192	1.11
14	A	1198	1150	2.33
15	A	1131	1086	10.09
16	A	1065	1023	0.09
17	A	986	947	12.20
18	A	914	878	11.62
19	A	896	860	9.18
20	A	862	828	101.08
21	A	758	728	1.03
22	A	537	516	3.56
23	A	452	434	8.89
24	A	183	176	0.99
25	A	3591	3447	0.05
26	A	3105	2981	9.61
27	A	3091	2968	43.86
28	A	3059	2937	23.76
29	A	3048	2927	31.56
30	A	1488	1429	4.01
31	A	1477	1418	0.33
32	A	1393	1337	0.99
33	A	1329	1276	0.52
34	A	1294	1242	0.13
35	A	1278	1227	1.50
36	A	1223	1174	0.27
37	A	1193	1145	0.31
38	A	1045	1004	0.14
39	A	974	935	0.19
40	A	956	918	3.76
41	A	819	786	0.00
42	A	622	597	0.01
43	A	351	337	11.89
44	A	241	231	30.96
45	A	39	37	0.14

Unscaled Zero Point Vibrational Energy (zpe) 34663.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 33280.0 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	0.10100	0.07560

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	0.176	2.136	0.000
C2	0.460	0.709	0.000
H3	1.540	0.479	0.000
H4	0.600	2.573	0.810
H5	0.600	2.573	-0.810
C6	-0.181	-1.485	0.774
C7	-0.181	-1.485	-0.774
C8	-0.181	-0.008	-1.182
C9	-0.181	-0.008	1.182
H10	-1.038	-2.018	-1.188
H11	-1.038	-2.018	1.188
H12	0.711	-1.988	1.154
H13	0.711	-1.988	-1.154
H14	-1.201	0.374	-1.279
H15	-1.201	0.374	1.279
H16	0.332	0.175	-2.129
H17	0.332	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		1.4550	2.1468	1.0137	1.0137	3.7200	3.7200	2.4740	2.4740	4.4874	4.4874	4.3153	4.3153	2.5755	2.5755	2.8985	2.8985
C2	1.4550		1.1043	2.0373	2.0373	2.4134	2.4134	1.5239	1.5239	3.3302	3.3302	2.9438	2.9438	2.1230	2.1230	2.1985	2.1985
H3	2.1468	1.1043		2.4347	2.4347	2.7234	2.7234	2.1437	2.1437	3.7800	3.7800	2.8461	2.8461	3.0267	3.0267	2.4663	2.4663
H4	1.0137	2.0373	2.4347		1.6205	4.1328	4.4259	3.3527	2.7219	5.2679	4.8888	4.5750	4.9669	3.5272	2.8804	3.8026	2.7496
H5	1.0137	2.0373	2.4347	1.6205		4.4259	4.1328	2.7219	3.3527	4.8888	5.2679	4.9669	4.5750	2.8804	3.5272	2.7496	3.8026
C6	3.7200	2.4134	2.7234	4.1328	4.4259		1.5482	2.4514	1.5326	2.2064	1.0905	1.0919	2.1828	2.9520	2.1804	3.3834	2.2036
C7	3.7200	2.4134	2.7234	4.4259	4.1328	1.5482		1.5326	2.4514	1.0905	2.2064	2.1828	1.0919	2.1804	2.9520	2.2036	3.3834
C8	2.4740	1.5239	2.1437	3.3527	2.7219	2.4514	1.5326		2.3644	2.1849	3.2238	3.1893	2.1716	1.0940	2.6915	1.0923	3.3556
C9	2.4740	1.5239	2.1437	2.7219	3.3527	1.5326	2.4514	2.3644		3.2238	2.1849	2.1716	3.1893	2.6915	1.0940	3.3556	1.0923
H10	4.4874	3.3302	3.7800	5.2679	4.8888	2.2064	1.0905	2.1849	3.2238		2.3764	2.9230	1.7493	2.3996	3.4404	2.7515	4.2058
H11	4.4874	3.3302	3.7800	4.8888	5.2679	1.0905	2.2064	3.2238	2.1849	2.3764		1.7493	2.9230	3.4404	2.3996	4.2058	2.7515
H12	4.3153	2.9438	2.8461	4.5750	4.9669	1.0919	2.1828	3.1893	2.1716	2.9230	1.7493		2.3076	3.8928	3.0417	3.9493	2.4025
H13	4.3153	2.9438	2.8461	4.9669	4.5750	2.1828	1.0919	2.1716	3.1893	1.7493	2.9230	2.3076		3.0417	3.8928	2.4025	3.9493
H14	2.5755	2.1230	3.0267	3.5272	2.8804	2.9520	2.1804	1.0940	2.6915	2.3996	3.4404	3.8928	3.0417		2.5576	1.7647	3.7422
H15	2.5755	2.1230	3.0267	2.8804	3.5272	2.1804	2.9520	2.6915	1.0940	3.4404	2.3996	3.0417	3.8928	2.5576		3.7422	1.7647
H16	2.8985	2.1985	2.4663	3.8026	2.7496	3.3834	2.2036	1.0923	3.3556	2.7515	4.2058	3.9493	2.4025	1.7647	3.7422		4.2578
H17	2.8985	2.1985	2.4663	2.7496	3.8026	2.2036	3.3834	3.3556	1.0923	4.2058	2.7515	2.4025	3.9493	3.7422	1.7647	4.2578

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.320	N1	C2	C8	112.280
N1	C2	C9	112.280	C2	N1	H4	109.946
C2	N1	H5	109.946	C2	C8	C7	104.295
C2	C8	H14	107.238	C2	C8	H16	113.327
C2	C9	C6	104.295	C2	C9	H15	107.238
C2	C9	H17	113.327	H3	C2	C8	108.247
H3	C2	C9	108.247	H4	N1	H5	106.129
C6	C7	C8	105.442	C6	C7	H10	112.316
C6	C7	H13	110.348	C6	C9	H15	111.126
C6	C9	H17	113.100	C7	C6	C9	105.442
C7	C6	H11	112.316	C7	C6	H12	110.348
C7	C8	H14	111.126	C7	C8	H16	113.100
C8	C2	C9	101.752	C8	C7	H10	111.696
C8	C7	H13	110.545	C9	C6	H11	111.696
C9	C6	H12	110.545	H10	C7	H13	106.561
H11	C6	H12	106.561	H14	C8	H16	107.641
H15	C9	H17	107.641

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.448
2	C	-0.134
3	H	0.120
4	H	0.194
5	H	0.194
6	C	-0.256
7	C	-0.256
8	C	-0.228
9	C	-0.228
10	H	0.131
11	H	0.131
12	H	0.130
13	H	0.130
14	H	0.139
15	H	0.139
16	H	0.121
17	H	0.121

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

	x	y	z	Total
	1.270	0.042	0.000	1.270
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.729	3.643	0.000
y	3.643	-38.558	0.000
z	0.000	0.000	-38.083

Traceless
	x	y	z
x	-0.408	3.643	0.000
y	3.643	-0.152	0.000
z	0.000	0.000	0.560

Polar
3z²-r²	1.121
x²-y²	-0.171
xy	3.643
xz	0.000
yz	0.000

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

	x	y	z
x	8.183	0.301	0.000
y	0.301	10.092	0.000
z	0.000	0.000	9.393

<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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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: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)