CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-252.003215
Energy at 298.15K	-252.016692
HF Energy	-252.003215
Nuclear repulsion energy	254.377492

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3375	1.17
2	A'	3092	2992	81.77
3	A'	3068	2969	17.03
4	A'	3048	2949	39.44
5	A'	3030	2931	32.19
6	A'	2913	2818	60.92
7	A'	1655	1601	27.40
8	A'	1523	1474	2.76
9	A'	1501	1453	4.33
10	A'	1400	1354	24.41
11	A'	1336	1293	0.61
12	A'	1312	1269	0.53
13	A'	1240	1200	2.17
14	A'	1200	1161	1.04
15	A'	1109	1073	15.52
16	A'	1042	1008	0.53
17	A'	984	952	5.71
18	A'	896	867	8.89
19	A'	877	848	6.81
20	A'	836	808	99.35
21	A'	762	737	0.31
22	A'	538	520	3.55
23	A'	462	447	9.07
24	A'	178	172	0.96
25	A"	3562	3446	0.97
26	A"	3073	2974	6.84
27	A"	3059	2960	51.22
28	A"	3035	2936	16.39
29	A"	3025	2926	32.95
30	A"	1500	1451	3.28
31	A"	1491	1442	0.37
32	A"	1390	1345	1.05
33	A"	1336	1293	0.09
34	A"	1307	1265	0.19
35	A"	1281	1240	0.58
36	A"	1223	1183	0.22
37	A"	1201	1162	0.66
38	A"	1031	997	0.07
39	A"	985	953	0.04
40	A"	941	911	2.92
41	A"	819	793	0.00
42	A"	636	615	0.01
43	A"	353	341	7.81
44	A"	220	213	27.85
45	A"	40	39	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34497.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33376.4 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.21260	0.09991	0.07454

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.148	2.154	0.000
C2	0.448	0.721	0.000
H3	1.531	0.521	0.000
H4	0.539	2.613	0.814
H5	0.539	2.613	-0.814
C6	-0.170	-1.498	0.779
C7	-0.170	-1.498	-0.779
C8	-0.170	-0.013	-1.195
C9	-0.170	-0.013	1.195
H10	-1.027	-2.029	-1.190
H11	-1.027	-2.029	1.190
H12	0.720	-2.002	1.157
H13	0.720	-2.002	-1.157
H14	-1.190	0.355	-1.323
H15	-1.190	0.355	1.323
H16	0.365	0.165	-2.129
H17	0.365	0.165	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4634	2.1395	1.0132	1.0132	3.7472	3.7472	2.4946	2.4946	4.5046	4.5046	4.3518	4.3518	2.6030	2.6030	2.9215	2.9215
C2	1.4634		1.1013	2.0611	2.0611	2.4316	2.4316	1.5323	1.5323	3.3401	3.3401	2.9717	2.9717	2.1373	2.1373	2.2021	2.2021
H3	2.1395	1.1013		2.4539	2.4539	2.7523	2.7523	2.1458	2.1458	3.8031	3.8031	2.8920	2.8920	3.0301	3.0301	2.4534	2.4534
H4	1.0132	2.0611	2.4539		1.6288	4.1712	4.4650	3.3812	2.7461	5.2928	4.9129	4.6312	5.0216	3.5572	2.8884	3.8321	2.7838
H5	1.0132	2.0611	2.4539	1.6288		4.4650	4.1712	2.7461	3.3812	4.9129	5.2928	5.0216	4.6312	2.8884	3.5572	2.7838	3.8321
C6	3.7472	2.4316	2.7523	4.1712	4.4650		1.5574	2.4694	1.5419	2.2121	1.0894	1.0905	2.1892	2.9823	2.1844	3.3920	2.2077
C7	3.7472	2.4316	2.7523	4.4650	4.1712	1.5574		1.5419	2.4694	1.0894	2.2121	2.1892	1.0905	2.1844	2.9823	2.2077	3.3920
C8	2.4946	1.5323	2.1458	3.3812	2.7461	2.4694	1.5419		2.3890	2.1906	3.2380	3.2059	2.1795	1.0922	2.7416	1.0913	3.3710
C9	2.4946	1.5323	2.1458	2.7461	3.3812	1.5419	2.4694	2.3890		3.2380	2.1906	2.1795	3.2059	2.7416	1.0922	3.3710	1.0913
H10	4.5046	3.3401	3.8031	5.2928	4.9129	2.2121	1.0894	2.1906	3.2380		2.3800	2.9261	1.7480	2.3934	3.4682	2.7628	4.2151
H11	4.5046	3.3401	3.8031	4.9129	5.2928	1.0894	2.2121	3.2380	2.1906	2.3800		1.7480	2.9261	3.4682	2.3934	4.2151	2.7628
H12	4.3518	2.9717	2.8920	4.6312	5.0216	1.0905	2.1892	3.2059	2.1795	2.9261	1.7480		2.3137	3.9190	3.0388	3.9522	2.4017
H13	4.3518	2.9717	2.8920	5.0216	4.6312	2.1892	1.0905	2.1795	3.2059	1.7480	2.9261	2.3137		3.0388	3.9190	2.4017	3.9522
H14	2.6030	2.1373	3.0301	3.5572	2.8884	2.9823	2.1844	1.0922	2.7416	2.3934	3.4682	3.9190	3.0388		2.6470	1.7614	3.7912
H15	2.6030	2.1373	3.0301	2.8884	3.5572	2.1844	2.9823	2.7416	1.0922	3.4682	2.3934	3.0388	3.9190	2.6470		3.7912	1.7614
H16	2.9215	2.2021	2.4534	3.8321	2.7838	3.3920	2.2077	1.0913	3.3710	2.7628	4.2151	3.9522	2.4017	1.7614	3.7912		4.2580
H17	2.9215	2.2021	2.4534	2.7838	3.8321	2.2077	3.3920	3.3710	1.0913	4.2151	2.7628	2.4017	3.9522	3.7912	1.7614	4.2580

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.299	N1	C2	C8	112.739
N1	C2	C9	112.739	C2	N1	H4	111.361
C2	N1	H5	111.361	C2	C8	C7	104.556
C2	C8	H14	107.870	C2	C8	H16	113.067
C2	C9	C6	104.556	C2	C9	H15	107.870
C2	C9	H17	113.067	H3	C2	C8	108.018
H3	C2	C9	108.018	H4	N1	H5	106.990
C6	C7	C8	105.645	C6	C7	H10	112.182
C6	C7	H13	110.290	C6	C9	H15	110.900
C6	C9	H17	112.829	C7	C6	C9	105.645
C7	C6	H11	112.182	C7	C6	H12	110.290
C7	C8	H14	110.900	C7	C8	H16	112.829
C8	C2	C9	102.440	C8	C7	H10	111.560
C8	C7	H13	110.609	C9	C6	H11	111.560
C9	C6	H12	110.609	H10	C7	H13	106.621
H11	C6	H12	106.621	H14	C8	H16	107.548
H15	C9	H17	107.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.607
2	C	0.785
3	H	0.173
4	H	0.010
5	H	0.010
6	C	-0.382
7	C	-0.382
8	C	-0.447
9	C	-0.447
10	H	0.201
11	H	0.201
12	H	0.113
13	H	0.113
14	H	0.085
15	H	0.085
16	H	0.246
17	H	0.246

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

	x	y	z	Total
	1.194	-0.109	0.000	1.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.601	3.493	0.000
y	3.493	-39.704	0.000
z	0.000	0.000	-38.703

Traceless
	x	y	z
x	-0.397	3.493	0.000
y	3.493	-0.552	0.000
z	0.000	0.000	0.949

Polar
3z²-r²	1.899
x²-y²	0.103
xy	3.493
xz	0.000
yz	0.000

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

	x	y	z
x	9.215	0.219	0.000
y	0.219	11.439	0.000
z	0.000	0.000	10.381

<r²> (average value of r²) Å²

<r²>	172.380
(<r²>)^1/2	13.129

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)