CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-250.285031
Energy at 298.15K	-250.298898
HF Energy	-250.285031
Nuclear repulsion energy	255.724009

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3376	0.10
2	A'	3230	2928	133.98
3	A'	3205	2905	32.75
4	A'	3188	2890	26.93
5	A'	3169	2872	52.67
6	A'	3066	2779	68.56
7	A'	1791	1623	33.76
8	A'	1647	1493	2.44
9	A'	1622	1470	3.41
10	A'	1540	1396	25.33
11	A'	1458	1321	0.87
12	A'	1427	1293	0.38
13	A'	1349	1222	2.06
14	A'	1305	1183	3.29
15	A'	1199	1087	22.17
16	A'	1117	1013	1.19
17	A'	1058	959	10.31
18	A'	964	874	36.10
19	A'	939	851	18.92
20	A'	910	825	75.99
21	A'	814	738	0.32
22	A'	574	520	3.76
23	A'	494	448	8.96
24	A'	197	178	1.09
25	A"	3799	3443	1.43
26	A"	3209	2909	7.55
27	A"	3192	2893	73.14
28	A"	3170	2873	50.67
29	A"	3163	2867	16.94
30	A"	1621	1469	2.36
31	A"	1607	1457	0.05
32	A"	1520	1378	1.69
33	A"	1457	1321	0.05
34	A"	1422	1289	0.09
35	A"	1382	1253	0.32
36	A"	1324	1200	0.11
37	A"	1305	1183	0.67
38	A"	1111	1007	0.04
39	A"	1055	957	0.02
40	A"	1004	910	2.56
41	A"	881	799	0.00
42	A"	677	614	0.00
43	A"	375	340	9.05
44	A"	246	223	32.37
45	A"	47	43	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36776.7 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33334.4 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 HF/Def2TZVPP

A	B	C
0.21467	0.10086	0.07526

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.178	2.144	0.000
C2	0.448	0.714	0.000
H3	1.521	0.509	0.000
H4	0.590	2.583	0.798
H5	0.590	2.583	-0.798
C6	-0.179	-1.490	0.776
C7	-0.179	-1.490	-0.776
C8	-0.179	-0.010	-1.188
C9	-0.179	-0.010	1.188
H10	-1.027	-2.021	-1.186
H11	-1.027	-2.021	1.186
H12	0.707	-1.987	1.150
H13	0.707	-1.987	-1.150
H14	-1.193	0.354	-1.306
H15	-1.193	0.354	1.306
H16	0.341	0.167	-2.123
H17	0.341	0.167	2.123

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4552	2.1158	0.9990	0.9990	3.7328	3.7328	2.4863	2.4863	4.4953	4.4953	4.3208	4.3208	2.6054	2.6054	2.9054	2.9054
C2	1.4552		1.0918	2.0362	2.0362	2.4192	2.4192	1.5266	1.5266	3.3264	3.3264	2.9474	2.9474	2.1278	2.1278	2.1947	2.1947
H3	2.1158	1.0918		2.4086	2.4086	2.7356	2.7356	2.1376	2.1376	3.7811	3.7811	2.8659	2.8659	3.0151	3.0151	2.4525	2.4525
H4	0.9990	2.0362	2.4086		1.5951	4.1441	4.4327	3.3552	2.7326	5.2670	4.8946	4.5845	4.9686	3.5451	2.8986	3.7978	2.7662
H5	0.9990	2.0362	2.4086	1.5951		4.4327	4.1441	2.7326	3.3552	4.8946	5.2670	4.9686	4.5845	2.8986	3.5451	2.7662	3.7978
C6	3.7328	2.4192	2.7356	4.1441	4.4327		1.5515	2.4588	1.5357	2.2026	1.0817	1.0829	2.1775	2.9599	2.1701	3.3788	2.1975
C7	3.7328	2.4192	2.7356	4.4327	4.1441	1.5515		1.5357	2.4588	1.0817	2.2026	2.1775	1.0829	2.1701	2.9599	2.1975	3.3788
C8	2.4863	1.5266	2.1376	3.3552	2.7326	2.4588	1.5357		2.3766	2.1821	3.2249	3.1875	2.1665	1.0839	2.7169	1.0838	3.3562
C9	2.4863	1.5266	2.1376	2.7326	3.3552	1.5357	2.4588	2.3766		3.2249	2.1821	2.1665	3.1875	2.7169	1.0839	3.3562	1.0838
H10	4.4953	3.3264	3.7811	5.2670	4.8946	2.2026	1.0817	2.1821	3.2249		2.3727	2.9099	1.7350	2.3840	3.4467	2.7450	4.1962
H11	4.4953	3.3264	3.7811	4.8946	5.2670	1.0817	2.2026	3.2249	2.1821	2.3727		1.7350	2.9099	3.4467	2.3840	4.1962	2.7450
H12	4.3208	2.9474	2.8659	4.5845	4.9686	1.0829	2.1775	3.1875	2.1665	2.9099	1.7350		2.3002	3.8889	3.0193	3.9352	2.3918
H13	4.3208	2.9474	2.8659	4.9686	4.5845	2.1775	1.0829	2.1665	3.1875	1.7350	2.9099	2.3002		3.0193	3.8889	2.3918	3.9352
H14	2.6054	2.1278	3.0151	3.5451	2.8986	2.9599	2.1701	1.0839	2.7169	2.3840	3.4467	3.8889	3.0193		2.6117	1.7476	3.7605
H15	2.6054	2.1278	3.0151	2.8986	3.5451	2.1701	2.9599	2.7169	1.0839	3.4467	2.3840	3.0193	3.8889	2.6117		3.7605	1.7476
H16	2.9054	2.1947	2.4525	3.7978	2.7662	3.3788	2.1975	1.0838	3.3562	2.7450	4.1962	3.9352	2.3918	1.7476	3.7605		4.2454
H17	2.9054	2.1947	2.4525	2.7662	3.7978	2.1975	3.3788	3.3562	1.0838	4.1962	2.7450	2.3918	3.9352	3.7605	1.7476	4.2454

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.545	N1	C2	C8	112.968
N1	C2	C9	112.968	C2	N1	H4	110.759
C2	N1	H5	110.759	C2	C8	C7	104.370
C2	C8	H14	107.994	C2	C8	H16	113.355
C2	C9	C6	104.370	C2	C9	H15	107.994
C2	C9	H17	113.355	H3	C2	C8	108.306
H3	C2	C9	108.306	H4	N1	H5	105.943
C6	C7	C8	105.582	C6	C7	H10	112.306
C6	C7	H13	110.222	C6	C9	H15	110.685
C6	C9	H17	112.916	C7	C6	C9	105.582
C7	C6	H11	112.306	C7	C6	H12	110.222
C7	C8	H14	110.685	C7	C8	H16	112.916
C8	C2	C9	102.230	C8	C7	H10	111.783
C8	C7	H13	110.461	C9	C6	H11	111.783
C9	C6	H12	110.461	H10	C7	H13	106.548
H11	C6	H12	106.548	H14	C8	H16	107.449
H15	C9	H17	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.428
2	C	0.183
3	H	0.023
4	H	0.135
5	H	0.135
6	C	-0.108
7	C	-0.108
8	C	-0.109
9	C	-0.109
10	H	0.054
11	H	0.054
12	H	0.047
13	H	0.047
14	H	0.048
15	H	0.048
16	H	0.045
17	H	0.045

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

	x	y	z	Total
	1.230	-0.079	0.000	1.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.984	3.563	0.000
y	3.563	-39.345	0.000
z	0.000	0.000	-38.355

Traceless
	x	y	z
x	-0.134	3.563	0.000
y	3.563	-0.676	0.000
z	0.000	0.000	0.810

Polar
3z²-r²	1.620
x²-y²	0.361
xy	3.563
xz	0.000
yz	0.000

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

	x	y	z
x	8.144	0.241	0.000
y	0.241	10.042	0.000
z	0.000	0.000	9.310

<r²> (average value of r²) Å²

<r²>	170.623
(<r²>)^1/2	13.062

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)