CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.783786
Energy at 298.15K	-251.797080
Nuclear repulsion energy	251.433852

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3358	3352	4.90
2	A	3026	3021	92.57
3	A	3004	2998	14.28
4	A	2981	2976	45.34
5	A	2963	2957	34.06
6	A	2848	2842	67.07
7	A	1595	1592	22.76
8	A	1472	1469	2.18
9	A	1450	1447	3.57
10	A	1338	1335	21.00
11	A	1280	1278	0.77
12	A	1259	1257	1.46
13	A	1191	1189	1.79
14	A	1152	1150	0.69
15	A	1060	1058	13.15
16	A	1005	1003	0.62
17	A	953	951	5.83
18	A	866	865	11.27
19	A	847	845	14.51
20	A	821	819	76.62
21	A	745	743	0.23
22	A	521	521	2.81
23	A	450	449	8.75
24	A	168	168	0.92
25	A	3434	3428	0.00
26	A	3009	3004	9.15
27	A	2994	2988	44.60
28	A	2968	2962	24.76
29	A	2958	2953	37.43
30	A	1449	1446	2.37
31	A	1439	1436	0.36
32	A	1332	1329	1.48
33	A	1278	1275	0.06
34	A	1250	1248	0.14
35	A	1234	1231	0.90
36	A	1178	1175	0.09
37	A	1155	1153	0.63
38	A	998	996	0.03
39	A	952	950	0.03
40	A	910	908	2.82
41	A	792	791	0.00
42	A	620	619	0.01
43	A	343	342	7.34
44	A	220	219	26.83
45	A	39	39	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33451.5 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33388.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.20742	0.09781	0.07291

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.093	2.175	0.000
C2	0.449	0.735	0.000
H3	1.553	0.572	0.000
H4	0.502	2.641	0.819
H5	0.502	2.641	-0.819
C6	-0.156	-1.515	0.787
C7	-0.156	-1.515	-0.787
C8	-0.156	-0.016	-1.210
C9	-0.156	-0.016	1.210
H10	-1.029	-2.051	-1.201
H11	-1.029	-2.051	1.201
H12	0.743	-2.029	1.172
H13	0.743	-2.029	-1.172
H14	-1.189	0.355	-1.358
H15	-1.189	0.355	1.358
H16	0.401	0.164	-2.148
H17	0.401	0.164	2.148

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4834	2.1683	1.0270	1.0270	3.7813	3.7813	2.5152	2.5152	4.5341	4.5341	4.4127	4.4127	2.6082	2.6082	2.9584	2.9584
C2	1.4834		1.1158	2.0752	2.0752	2.4594	2.4594	1.5476	1.5476	3.3744	3.3744	3.0167	3.0167	2.1616	2.1616	2.2232	2.2232
H3	2.1683	1.1158		2.4611	2.4611	2.8099	2.8099	2.1752	2.1752	3.8711	3.8711	2.9655	2.9655	3.0675	3.0675	2.4711	2.4711
H4	1.0270	2.0752	2.4611		1.6377	4.2081	4.5039	3.4072	2.7649	5.3325	4.9500	4.6898	5.0826	3.5814	2.8946	3.8661	2.8126
H5	1.0270	2.0752	2.4611	1.6377		4.5039	4.2081	2.7649	3.4072	4.9500	5.3325	5.0826	4.6898	2.8946	3.5814	2.8126	3.8661
C6	3.7813	2.4594	2.8099	4.2081	4.5039		1.5737	2.4974	1.5581	2.2359	1.1044	1.1054	2.2160	3.0269	2.2109	3.4273	2.2327
C7	3.7813	2.4594	2.8099	4.5039	4.2081	1.5737		1.5581	2.4974	1.1044	2.2359	2.2160	1.1054	2.2109	3.0269	2.2327	3.4273
C8	2.5152	1.5476	2.1752	3.4072	2.7649	2.4974	1.5581		2.4207	2.2142	3.2736	3.2464	2.2057	1.1069	2.7928	1.1059	3.4093
C9	2.5152	1.5476	2.1752	2.7649	3.4072	1.5581	2.4974	2.4207		3.2736	2.2142	2.2057	3.2464	2.7928	1.1069	3.4093	1.1059
H10	4.5341	3.3744	3.8711	5.3325	4.9500	2.2359	1.1044	2.2142	3.2736		2.4018	2.9616	1.7725	2.4157	3.5155	2.8018	4.2625
H11	4.5341	3.3744	3.8711	4.9500	5.3325	1.1044	2.2359	3.2736	2.2142	2.4018		1.7725	2.9616	3.5155	2.4157	4.2625	2.8018
H12	4.4127	3.0167	2.9655	4.6898	5.0826	1.1054	2.2160	3.2464	2.2057	2.9616	1.7725		2.3439	3.9770	3.0741	3.9940	2.4253
H13	4.4127	3.0167	2.9655	5.0826	4.6898	2.2160	1.1054	2.2057	3.2464	1.7725	2.9616	2.3439		3.0741	3.9770	2.4253	3.9940
H14	2.6082	2.1616	3.0675	3.5814	2.8946	3.0269	2.2109	1.1069	2.7928	2.4157	3.5155	3.9770	3.0741		2.7160	1.7860	3.8547
H15	2.6082	2.1616	3.0675	2.8946	3.5814	2.2109	3.0269	2.7928	1.1069	3.5155	2.4157	3.0741	3.9770	2.7160		3.8547	1.7860
H16	2.9584	2.2232	2.4711	3.8661	2.8126	3.4273	2.2327	1.1059	3.4093	2.8018	4.2625	3.9940	2.4253	1.7860	3.8547		4.2963
H17	2.9584	2.2232	2.4711	2.8126	3.8661	2.2327	3.4273	3.4093	1.1059	4.2625	2.8018	2.4253	3.9940	3.8547	1.7860	4.2963

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.294	N1	C2	C8	112.148
N1	C2	C9	112.148	C2	N1	H4	110.179
C2	N1	H5	110.179	C2	C8	C7	104.727
C2	C8	H14	107.886	C2	C8	H16	112.763
C2	C9	C6	104.727	C2	C9	H15	107.886
C2	C9	H17	112.763	H3	C2	C8	108.425
H3	C2	C9	108.425	H4	N1	H5	105.746
C6	C7	C8	105.771	C6	C7	H10	112.018
C6	C7	H13	110.388	C6	C9	H15	110.982
C6	C9	H17	112.780	C7	C6	C9	105.771
C7	C6	H11	112.018	C7	C6	H12	110.388
C7	C8	H14	110.982	C7	C8	H16	112.780
C8	C2	C9	102.905	C8	C7	H10	111.398
C8	C7	H13	110.664	C9	C6	H11	111.398
C9	C6	H12	110.664	H10	C7	H13	106.669
H11	C6	H12	106.669	H14	C8	H16	107.634
H15	C9	H17	107.634

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.108
2	C	0.621
3	H	-0.688
4	H	-0.126
5	H	-0.126
6	C	1.086
7	C	1.086
8	C	1.159
9	C	1.159
10	H	-0.527
11	H	-0.527
12	H	-0.549
13	H	-0.549
14	H	-0.512
15	H	-0.512
16	H	-0.551
17	H	-0.551

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

	x	y	z	Total
	1.209	-0.111	0.000	1.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.359	3.532	0.000
y	3.532	-40.387	0.000
z	0.000	0.000	-39.461

Traceless
	x	y	z
x	-0.436	3.532	0.000
y	3.532	-0.477	0.000
z	0.000	0.000	0.913

Polar
3z²-r²	1.825
x²-y²	0.028
xy	3.532
xz	0.000
yz	0.000

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

	x	y	z
x	9.786	0.227	0.000
y	0.227	12.248	0.000
z	0.000	0.000	11.051

<r²> (average value of r²) Å²

<r²>	176.205
(<r²>)^1/2	13.274

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: BLYP/aug-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: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)