CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-250.280141
Energy at 298.15K	-250.293990
HF Energy	-250.280141
Nuclear repulsion energy	255.695020

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3366	0.34
2	A'	3228	2920	132.17
3	A'	3202	2897	33.10
4	A'	3185	2882	26.99
5	A'	3166	2864	52.11
6	A'	3064	2771	65.66
7	A'	1790	1619	34.80
8	A'	1647	1490	2.50
9	A'	1621	1467	3.36
10	A'	1538	1392	26.50
11	A'	1457	1318	1.16
12	A'	1427	1291	0.58
13	A'	1349	1220	2.45
14	A'	1304	1180	2.69
15	A'	1198	1084	22.87
16	A'	1117	1010	1.17
17	A'	1057	956	8.31
18	A'	962	871	27.52
19	A'	937	848	15.31
20	A'	905	819	82.04
21	A'	814	736	0.29
22	A'	574	519	3.77
23	A'	494	447	8.90
24	A'	196	178	1.11
25	A"	3796	3434	2.24
26	A"	3206	2900	7.27
27	A"	3189	2885	73.59
28	A"	3167	2865	48.78
29	A"	3160	2859	16.94
30	A"	1620	1466	2.47
31	A"	1607	1454	0.06
32	A"	1519	1374	1.61
33	A"	1457	1318	0.02
34	A"	1422	1287	0.09
35	A"	1382	1250	0.32
36	A"	1323	1197	0.10
37	A"	1306	1181	0.65
38	A"	1110	1004	0.02
39	A"	1055	955	0.02
40	A"	1003	907	2.43
41	A"	881	797	0.00
42	A"	677	612	0.00
43	A"	375	339	8.81
44	A"	244	221	31.42
45	A"	47	43	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36749.4 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33243.5 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/daug-cc-pVTZ

A	B	C
0.21463	0.10083	0.07524

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.180	2.139	0.000
C2	0.449	0.713	0.000
H3	1.521	0.501	0.000
H4	0.570	2.584	0.804
H5	0.570	2.584	-0.804
C6	-0.178	-1.489	0.776
C7	-0.178	-1.489	-0.776
C8	-0.178	-0.008	-1.189
C9	-0.178	-0.008	1.189
H10	-1.030	-2.016	-1.185
H11	-1.030	-2.016	1.185
H12	0.707	-1.988	1.151
H13	0.707	-1.988	-1.151
H14	-1.192	0.357	-1.312
H15	-1.192	0.357	1.312
H16	0.348	0.168	-2.120
H17	0.348	0.168	2.120

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4512	2.1172	0.9982	0.9982	3.7274	3.7274	2.4810	2.4810	4.4875	4.4875	4.3176	4.3176	2.6040	2.6040	2.8998	2.8998
C2	1.4512		1.0927	2.0395	2.0395	2.4175	2.4175	1.5257	1.5257	3.3229	3.3229	2.9481	2.9481	2.1310	2.1310	2.1914	2.1914
H3	2.1172	1.0927		2.4266	2.4266	2.7290	2.7290	2.1354	2.1354	3.7745	3.7745	2.8609	2.8609	3.0169	3.0169	2.4455	2.4455
H4	0.9982	2.0395	2.4266		1.6086	4.1406	4.4318	3.3544	2.7252	5.2608	4.8852	4.5872	4.9745	3.5414	2.8845	3.7994	2.7595
H5	0.9982	2.0395	2.4266	1.6086		4.4318	4.1406	2.7252	3.3544	4.8852	5.2608	4.9745	4.5872	2.8845	3.5414	2.7595	3.7994
C6	3.7274	2.4175	2.7290	4.1406	4.4318		1.5519	2.4601	1.5367	2.2018	1.0821	1.0833	2.1786	2.9654	2.1729	3.3778	2.1975
C7	3.7274	2.4175	2.7290	4.4318	4.1406	1.5519		1.5367	2.4601	1.0821	2.2018	2.1786	1.0833	2.1729	2.9654	2.1975	3.3778
C8	2.4810	1.5257	2.1354	3.3544	2.7252	2.4601	1.5367		2.3779	2.1811	3.2235	3.1905	2.1691	1.0846	2.7232	1.0842	3.3553
C9	2.4810	1.5257	2.1354	2.7252	3.3544	1.5367	2.4601	2.3779		3.2235	2.1811	2.1691	3.1905	2.7232	1.0846	3.3553	1.0842
H10	4.4875	3.3229	3.7745	5.2608	4.8852	2.2018	1.0821	2.1811	3.2235		2.3693	2.9107	1.7372	2.3823	3.4485	2.7472	4.1944
H11	4.4875	3.3229	3.7745	4.8852	5.2608	1.0821	2.2018	3.2235	2.1811	2.3693		1.7372	2.9107	3.4485	2.3823	4.1944	2.7472
H12	4.3176	2.9481	2.8609	4.5872	4.9745	1.0833	2.1786	3.1905	2.1691	2.9107	1.7372		2.3022	3.8952	3.0219	3.9345	2.3913
H13	4.3176	2.9481	2.8609	4.9745	4.5872	2.1786	1.0833	2.1691	3.1905	1.7372	2.9107	2.3022		3.0219	3.8952	2.3913	3.9345
H14	2.6040	2.1310	3.0169	3.5414	2.8845	2.9654	2.1729	1.0846	2.7232	2.3823	3.4485	3.8952	3.0219		2.6240	1.7496	3.7666
H15	2.6040	2.1310	3.0169	2.8845	3.5414	2.1729	2.9654	2.7232	1.0846	3.4485	2.3823	3.0219	3.8952	2.6240		3.7666	1.7496
H16	2.8998	2.1914	2.4455	3.7994	2.7595	3.3778	2.1975	1.0842	3.3553	2.7472	4.1944	3.9345	2.3913	1.7496	3.7666		4.2402
H17	2.8998	2.1914	2.4455	2.7595	3.7994	2.1975	3.3778	3.3553	1.0842	4.1944	2.7472	2.3913	3.9345	3.7666	1.7496	4.2402

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.890	N1	C2	C8	112.873
N1	C2	C9	112.873	C2	N1	H4	111.401
C2	N1	H5	111.401	C2	C8	C7	104.257
C2	C8	H14	108.254	C2	C8	H16	113.114
C2	C9	C6	104.257	C2	C9	H15	108.254
C2	C9	H17	113.114	H3	C2	C8	108.135
H3	C2	C9	108.135	H4	N1	H5	107.364
C6	C7	C8	105.588	C6	C7	H10	112.188
C6	C7	H13	110.259	C6	C9	H15	110.797
C6	C9	H17	112.812	C7	C6	C9	105.588
C7	C6	H11	112.188	C7	C6	H12	110.259
C7	C8	H14	110.797	C7	C8	H16	112.812
C8	C2	C9	102.383	C8	C7	H10	111.607
C8	C7	H13	110.569	C9	C6	H11	111.607
C9	C6	H12	110.569	H10	C7	H13	106.692
H11	C6	H12	106.692	H14	C8	H16	107.550
H15	C9	H17	107.550

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.668
2	C	0.716
3	H	0.407
4	H	-0.048
5	H	-0.048
6	C	-0.719
7	C	-0.719
8	C	-0.891
9	C	-0.891
10	H	0.336
11	H	0.336
12	H	0.324
13	H	0.324
14	H	0.343
15	H	0.343
16	H	0.428
17	H	0.428

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

	x	y	z	Total
	1.228	-0.139	0.000	1.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.054	3.561	0.000
y	3.561	-39.573	0.000
z	0.000	0.000	-38.374

Traceless
	x	y	z
x	-0.081	3.561	0.000
y	3.561	-0.859	0.000
z	0.000	0.000	0.940

Polar
3z²-r²	1.880
x²-y²	0.519
xy	3.561
xz	0.000
yz	0.000

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

	x	y	z
x	8.421	0.212	0.000
y	0.212	10.351	0.000
z	0.000	0.000	9.529

<r²> (average value of r²) Å²

<r²>	170.735
(<r²>)^1/2	13.067

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/daug-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: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)