CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-251.565716
Energy at 298.15K	-251.579027
Nuclear repulsion energy	253.007366

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3357	3337	5.64
2	A	3043	3025	67.50
3	A	3021	3004	10.66
4	A	2991	2974	39.58
5	A	2970	2953	32.11
6	A	2825	2809	77.78
7	A	1592	1583	17.90
8	A	1445	1436	2.64
9	A	1420	1412	3.29
10	A	1348	1340	16.98
11	A	1277	1269	1.77
12	A	1251	1244	0.96
13	A	1193	1186	0.86
14	A	1151	1144	2.46
15	A	1095	1089	6.55
16	A	1037	1031	0.05
17	A	957	952	17.27
18	A	893	888	30.15
19	A	876	871	27.33
20	A	859	854	39.48
21	A	733	729	1.76
22	A	527	524	2.19
23	A	455	453	8.55
24	A	181	180	0.83
25	A	3432	3413	0.56
26	A	3027	3009	8.35
27	A	3013	2996	39.26
28	A	2978	2961	24.01
29	A	2966	2949	27.53
30	A	1415	1407	2.52
31	A	1404	1396	0.01
32	A	1341	1333	2.03
33	A	1275	1268	0.01
34	A	1241	1234	0.36
35	A	1234	1227	2.12
36	A	1181	1174	0.04
37	A	1149	1142	0.11
38	A	1019	1013	0.05
39	A	946	941	0.26
40	A	933	927	2.81
41	A	794	790	0.00
42	A	616	612	0.03
43	A	349	347	10.77
44	A	247	246	25.90
45	A	3	3	0.15

Unscaled Zero Point Vibrational Energy (zpe) 33528.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33334.1 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 PBEPBE/cc-pVDZ

A	B	C
0.21059	0.09924	0.07422

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.129	2.156	0.000
C2	0.458	0.725	0.000
H3	1.561	0.513	0.000
H4	0.582	2.599	0.813
H5	0.582	2.599	-0.813
C6	-0.170	-1.500	0.781
C7	-0.170	-1.500	-0.781
C8	-0.170	-0.012	-1.195
C9	-0.170	-0.012	1.195
H10	-1.039	-2.042	-1.204
H11	-1.039	-2.042	1.204
H12	0.735	-2.013	1.166
H13	0.735	-2.013	-1.166
H14	-1.206	0.375	-1.310
H15	-1.206	0.375	1.310
H16	0.361	0.174	-2.151
H17	0.361	0.174	2.151

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4678	2.1796	1.0317	1.0317	3.7496	3.7496	2.4926	2.4926	4.5198	4.5198	4.3710	4.3710	2.5826	2.5826	2.9339	2.9339
C2	1.4678		1.1235	2.0468	2.0468	2.4401	2.4401	1.5377	1.5377	3.3684	3.3684	2.9891	2.9891	2.1468	2.1468	2.2227	2.2227
H3	2.1796	1.1235		2.4440	2.4440	2.7674	2.7674	2.1680	2.1680	3.8390	3.8390	2.9025	2.9025	3.0650	3.0650	2.4866	2.4866
H4	1.0317	2.0468	2.4440		1.6268	4.1676	4.4620	3.3786	2.7438	5.3137	4.9315	4.6284	5.0216	3.5577	2.8973	3.8366	2.7785
H5	1.0317	2.0468	2.4440	1.6268		4.4620	4.1676	2.7438	3.3786	4.9315	5.3137	5.0216	4.6284	2.8973	3.5577	2.7785	3.8366
C6	3.7496	2.4401	2.7674	4.1676	4.4620		1.5613	2.4730	1.5446	2.2330	1.1081	1.1095	2.2074	2.9930	2.2061	3.4174	2.2275
C7	3.7496	2.4401	2.7674	4.4620	4.1676	1.5613		1.5446	2.4730	1.1081	2.2330	2.2074	1.1095	2.2061	2.9930	2.2275	3.4174
C8	2.4926	1.5377	2.1680	3.3786	2.7438	2.4730	1.5446		2.3892	2.2083	3.2600	3.2246	2.1967	1.1117	2.7380	1.1096	3.3926
C9	2.4926	1.5377	2.1680	2.7438	3.3786	1.5446	2.4730	2.3892		3.2600	2.2083	2.1967	3.2246	2.7380	1.1117	3.3926	1.1096
H10	4.5198	3.3684	3.8390	5.3137	4.9315	2.2330	1.1081	2.2083	3.2600		2.4071	2.9603	1.7747	2.4243	3.4908	2.7870	4.2571
H11	4.5198	3.3684	3.8390	4.9315	5.3137	1.1081	2.2330	3.2600	2.2083	2.4071		1.7747	2.9603	3.4908	2.4243	4.2571	2.7870
H12	4.3710	2.9891	2.9025	4.6284	5.0216	1.1095	2.2074	3.2246	2.1967	2.9603	1.7747		2.3323	3.9498	3.0804	3.9909	2.4277
H13	4.3710	2.9891	2.9025	5.0216	4.6284	2.2074	1.1095	2.1967	3.2246	1.7747	2.9603	2.3323		3.0804	3.9498	2.4277	3.9909
H14	2.5826	2.1468	3.0650	3.5577	2.8973	2.9930	2.2061	1.1117	2.7380	2.4243	3.4908	3.9498	3.0804		2.6206	1.7895	3.8048
H15	2.5826	2.1468	3.0650	2.8973	3.5577	2.2061	2.9930	2.7380	1.1117	3.4908	2.4243	3.0804	3.9498	2.6206		3.8048	1.7895
H16	2.9339	2.2227	2.4866	3.8366	2.7785	3.4174	2.2275	1.1096	3.3926	2.7870	4.2571	3.9909	2.4277	1.7895	3.8048		4.3022
H17	2.9339	2.2227	2.4866	2.7785	3.8366	2.2275	3.4174	3.3926	1.1096	4.2571	2.7870	2.4277	3.9909	3.8048	1.7895	4.3022

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.858	N1	C2	C8	112.040
N1	C2	C9	112.040	C2	N1	H4	108.689
C2	N1	H5	108.689	C2	C8	C7	104.683
C2	C8	H14	107.158	C2	C8	H16	113.205
C2	C9	C6	104.683	C2	C9	H15	107.158
C2	C9	H17	113.205	H3	C2	C8	108.098
H3	C2	C9	108.098	H4	N1	H5	104.078
C6	C7	C8	105.545	C6	C7	H10	112.436
C6	C7	H13	110.331	C6	C9	H15	111.262
C6	C9	H17	113.096	C7	C6	C9	105.545
C7	C6	H11	112.436	C7	C6	H12	110.331
C7	C8	H14	111.262	C7	C8	H16	113.096
C8	C2	C9	101.949	C8	C7	H10	111.646
C8	C7	H13	110.650	C9	C6	H11	111.646
C9	C6	H12	110.650	H10	C7	H13	106.309
H11	C6	H12	106.309	H14	C8	H16	107.339
H15	C9	H17	107.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.132
2	C	-0.089
3	H	-0.014
4	H	0.073
5	H	0.073
6	C	-0.033
7	C	-0.033
8	C	0.016
9	C	0.016
10	H	0.016
11	H	0.016
12	H	0.020
13	H	0.020
14	H	0.021
15	H	0.021
16	H	0.004
17	H	0.004

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

	x	y	z	Total
	1.197	0.170	0.000	1.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.996	3.459	0.000
y	3.459	-38.262	0.000
z	0.000	0.000	-38.464

Traceless
	x	y	z
x	-0.634	3.459	0.000
y	3.459	0.468	0.000
z	0.000	0.000	0.165

Polar
3z²-r²	0.331
x²-y²	-0.735
xy	3.459
xz	0.000
yz	0.000

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

	x	y	z
x	8.318	0.355	0.000
y	0.355	10.285	0.000
z	0.000	0.000	9.531

<r²> (average value of r²) Å²

<r²>	172.984
(<r²>)^1/2	13.152

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)