CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-251.894964
Energy at 298.15K	-251.908531
Nuclear repulsion energy	255.248026

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3363	3.57
2	A	3131	2988	96.88
3	A	3106	2965	16.56
4	A	3082	2941	39.57
5	A	3062	2923	38.72
6	A	2938	2804	76.83
7	A	1720	1642	41.45
8	A	1541	1471	3.27
9	A	1516	1447	6.11
10	A	1422	1357	21.56
11	A	1349	1287	0.05
12	A	1326	1266	0.26
13	A	1260	1203	1.26
14	A	1218	1162	3.24
15	A	1140	1088	9.75
16	A	1073	1024	0.13
17	A	1004	958	16.76
18	A	922	880	26.87
19	A	904	862	24.30
20	A	878	838	79.84
21	A	768	733	1.09
22	A	545	520	3.10
23	A	464	443	10.92
24	A	185	177	1.19
25	A	3601	3437	0.21
26	A	3112	2970	9.08
27	A	3097	2955	45.57
28	A	3067	2927	34.24
29	A	3058	2919	32.13
30	A	1512	1443	4.79
31	A	1501	1432	0.43
32	A	1414	1349	0.94
33	A	1347	1285	0.69
34	A	1313	1253	0.10
35	A	1296	1237	1.42
36	A	1240	1184	0.29
37	A	1214	1158	0.50
38	A	1054	1006	0.11
39	A	991	946	0.01
40	A	964	920	4.25
41	A	829	791	0.00
42	A	637	608	0.01
43	A	354	338	13.12
44	A	243	232	36.75
45	A	45	43	0.14

Unscaled Zero Point Vibrational Energy (zpe) 34981.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33386.3 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 mPW1PW91/6-311G*

A	B	C
0.21416	0.10079	0.07529

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.019	1.887	0.000
C2	0.000	0.848	0.000
H3	1.028	1.254	0.000
H4	-0.903	2.483	0.811
H5	-0.903	2.483	-0.811
C6	0.651	-1.350	0.775
C7	0.651	-1.350	-0.775
C8	-0.139	-0.101	-1.187
C9	-0.139	-0.101	1.187
H10	0.212	-2.259	-1.190
H11	0.212	-2.259	1.190
H12	1.674	-1.302	1.156
H13	1.674	-1.302	-1.156
H14	-1.204	-0.327	-1.303
H15	-1.204	-0.327	1.303
H16	0.207	0.334	-2.129
H17	0.207	0.334	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4553	2.1433	1.0132	1.0132	3.7241	3.7241	2.4767	2.4767	4.4859	4.4859	4.3310	4.3310	2.5758	2.5758	2.9069	2.9069
C2	1.4553		1.1054	2.0363	2.0363	2.4203	2.4203	1.5262	1.5262	3.3345	3.3345	2.9599	2.9599	2.1284	2.1284	2.2001	2.2001
H3	2.1433	1.1054		2.4290	2.4290	2.7431	2.7431	2.1466	2.1466	3.7983	3.7983	2.8782	2.8782	3.0301	3.0301	2.4605	2.4605
H4	1.0132	2.0363	2.4290		1.6218	4.1366	4.4301	3.3544	2.7207	5.2668	4.8867	4.5921	4.9837	3.5296	2.8689	3.8076	2.7554
H5	1.0132	2.0363	2.4290	1.6218		4.4301	4.1366	2.7207	3.3544	4.8867	5.2668	4.9837	4.5921	2.8689	3.5296	2.7554	3.8076
C6	3.7241	2.4203	2.7431	4.1366	4.4301		1.5505	2.4568	1.5346	2.2094	1.0917	1.0929	2.1862	2.9678	2.1831	3.3862	2.2055
C7	3.7241	2.4203	2.7431	4.4301	4.1366	1.5505		1.5346	2.4568	1.0917	2.2094	2.1862	1.0929	2.1831	2.9678	2.2055	3.3862
C8	2.4767	1.5262	2.1466	3.3544	2.7207	2.4568	1.5346		2.3740	2.1870	3.2300	3.1970	2.1753	1.0946	2.7178	1.0937	3.3623
C9	2.4767	1.5262	2.1466	2.7207	3.3544	1.5346	2.4568	2.3740		3.2300	2.1870	2.1753	3.1970	2.7178	1.0946	3.3623	1.0937
H10	4.4859	3.3345	3.7983	5.2668	4.8867	2.2094	1.0917	2.1870	3.2300		2.3797	2.9257	1.7486	2.3981	3.4575	2.7579	4.2117
H11	4.4859	3.3345	3.7983	4.8867	5.2668	1.0917	2.2094	3.2300	2.1870	2.3797		1.7486	2.9257	3.4575	2.3981	4.2117	2.7579
H12	4.3310	2.9599	2.8782	4.5921	4.9837	1.0929	2.1862	3.1970	2.1753	2.9257	1.7486		2.3120	3.9092	3.0422	3.9518	2.4026
H13	4.3310	2.9599	2.8782	4.9837	4.5921	2.1862	1.0929	2.1753	3.1970	1.7486	2.9257	2.3120		3.0422	3.9092	2.4026	3.9518
H14	2.5758	2.1284	3.0301	3.5296	2.8689	2.9678	2.1831	1.0946	2.7178	2.3981	3.4575	3.9092	3.0422		2.6067	1.7634	3.7695
H15	2.5758	2.1284	3.0301	2.8689	3.5296	2.1831	2.9678	2.7178	1.0946	3.4575	2.3981	3.0422	3.9092	2.6067		3.7695	1.7634
H16	2.9069	2.2001	2.4605	3.8076	2.7554	3.3862	2.2055	1.0937	3.3623	2.7579	4.2117	3.9518	2.4026	1.7634	3.7695		4.2581
H17	2.9069	2.2001	2.4605	2.7554	3.8076	2.2055	3.3862	3.3623	1.0937	4.2117	2.7579	2.4026	3.9518	3.7695	1.7634	4.2581

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.937	N1	C2	C8	112.321
N1	C2	C9	112.321	C2	N1	H4	109.867
C2	N1	H5	109.867	C2	C8	C7	104.509
C2	C8	H14	107.464	C2	C8	H16	113.205
C2	C9	C6	104.509	C2	C9	H15	107.464
C2	C9	H17	113.205	H3	C2	C8	108.252
H3	C2	C9	108.252	H4	N1	H5	106.320
C6	C7	C8	105.564	C6	C7	H10	112.319
C6	C7	H13	110.388	C6	C9	H15	111.164
C6	C9	H17	113.030	C7	C6	C9	105.564
C7	C6	H11	112.319	C7	C6	H12	110.388
C7	C8	H14	111.164	C7	C8	H16	113.030
C8	C2	C9	102.116	C8	C7	H10	111.657
C8	C7	H13	110.643	C9	C6	H11	111.657
C9	C6	H12	110.643	H10	C7	H13	106.346
H11	C6	H12	106.346	H14	C8	H16	107.384
H15	C9	H17	107.384

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.769
2	C	-0.094
3	H	0.190
4	H	0.322
5	H	0.322
6	C	-0.443
7	C	-0.443
8	C	-0.435
9	C	-0.435
10	H	0.226
11	H	0.226
12	H	0.221
13	H	0.221
14	H	0.230
15	H	0.230
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	1.116	0.767	0.000	1.354
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.227	1.556	0.000
y	1.556	-35.145	0.000
z	0.000	0.000	-38.073

Traceless
	x	y	z
x	-5.618	1.556	0.000
y	1.556	5.005	0.000
z	0.000	0.000	0.613

Polar
3z²-r²	1.226
x²-y²	-7.082
xy	1.556
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>	170.574
(<r²>)^1/2	13.060

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)