CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-250.277258
Energy at 298.15K	-250.291143
Nuclear repulsion energy	255.707697

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3382	0.02
2	A	3227	2937	136.93
3	A	3202	2914	33.94
4	A	3185	2899	26.37
5	A	3166	2881	53.50
6	A	3061	2786	70.70
7	A	1792	1630	32.64
8	A	1647	1499	2.40
9	A	1622	1476	3.36
10	A	1541	1402	24.33
11	A	1458	1327	0.91
12	A	1427	1298	0.35
13	A	1349	1228	1.89
14	A	1305	1188	3.55
15	A	1199	1091	21.69
16	A	1118	1017	1.16
17	A	1059	963	12.17
18	A	967	880	46.38
19	A	940	856	21.43
20	A	915	833	60.59
21	A	814	741	0.33
22	A	574	522	3.58
23	A	494	450	8.84
24	A	196	178	1.05
25	A	3791	3450	0.87
26	A	3206	2918	7.61
27	A	3189	2902	74.61
28	A	3167	2882	51.08
29	A	3160	2876	16.54
30	A	1621	1475	2.30
31	A	1607	1463	0.04
32	A	1521	1384	1.89
33	A	1457	1326	0.05
34	A	1422	1294	0.14
35	A	1382	1258	0.39
36	A	1325	1206	0.10
37	A	1305	1188	0.57
38	A	1112	1012	0.03
39	A	1055	960	0.02
40	A	1004	914	2.64
41	A	881	802	0.01
42	A	677	616	0.00
43	A	375	341	9.04
44	A	248	226	31.91
45	A	45	41	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36759.6 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33454.9 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/cc-pVTZ

A	B	C
0.21466	0.10085	0.07526

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.992	1.903	0.000
C2	0.000	0.844	0.000
H3	1.020	1.237	0.000
H4	-0.892	2.489	0.803
H5	-0.892	2.489	-0.803
C6	0.643	-1.355	0.776
C7	0.643	-1.355	-0.776
C8	-0.145	-0.101	-1.189
C9	-0.145	-0.101	1.189
H10	0.203	-2.255	-1.185
H11	0.203	-2.255	1.185
H12	1.658	-1.307	1.151
H13	1.658	-1.307	-1.151
H14	-1.198	-0.331	-1.312
H15	-1.198	-0.331	1.312
H16	0.207	0.329	-2.120
H17	0.207	0.329	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	2.1197	0.9986	0.9986	3.7267	3.7267	2.4798	2.4798	4.4856	4.4856	4.3189	4.3189	2.5992	2.5992	2.9002	2.9002
C2	1.4512		1.0931	2.0359	2.0359	2.4186	2.4186	1.5258	1.5258	3.3239	3.3239	2.9497	2.9497	2.1302	2.1302	2.1914	2.1914
H3	2.1197	1.0931		2.4225	2.4225	2.7314	2.7314	2.1358	2.1358	3.7769	3.7769	2.8641	2.8641	3.0165	3.0165	2.4455	2.4455
H4	0.9986	2.0359	2.4225		1.6057	4.1384	4.4293	3.3516	2.7231	5.2583	4.8832	4.5859	4.9727	3.5379	2.8814	3.7969	2.7583
H5	0.9986	2.0359	2.4225	1.6057		4.4293	4.1384	2.7231	3.3516	4.8832	5.2583	4.9727	4.5859	2.8814	3.5379	2.7583	3.7969
C6	3.7267	2.4186	2.7314	4.1384	4.4293		1.5518	2.4598	1.5366	2.2017	1.0822	1.0834	2.1787	2.9657	2.1732	3.3776	2.1976
C7	3.7267	2.4186	2.7314	4.4293	4.1384	1.5518		1.5366	2.4598	1.0822	2.2017	2.1787	1.0834	2.1732	2.9657	2.1976	3.3776
C8	2.4798	1.5258	2.1358	3.3516	2.7231	2.4598	1.5366		2.3775	2.1814	3.2235	3.1904	2.1691	1.0847	2.7232	1.0843	3.3549
C9	2.4798	1.5258	2.1358	2.7231	3.3516	1.5366	2.4598	2.3775		3.2235	2.1814	2.1691	3.1904	2.7232	1.0847	3.3549	1.0843
H10	4.4856	3.3239	3.7769	5.2583	4.8832	2.2017	1.0822	2.1814	3.2235		2.3691	2.9107	1.7371	2.3831	3.4492	2.7476	4.1945
H11	4.4856	3.3239	3.7769	4.8832	5.2583	1.0822	2.2017	3.2235	2.1814	2.3691		1.7371	2.9107	3.4492	2.3831	4.1945	2.7476
H12	4.3189	2.9497	2.8641	4.5859	4.9727	1.0834	2.1787	3.1904	2.1691	2.9107	1.7371		2.3024	3.8956	3.0222	3.9345	2.3913
H13	4.3189	2.9497	2.8641	4.9727	4.5859	2.1787	1.0834	2.1691	3.1904	1.7371	2.9107	2.3024		3.0222	3.8956	2.3913	3.9345
H14	2.5992	2.1302	3.0165	3.5379	2.8814	2.9657	2.1732	1.0847	2.7232	2.3831	3.4492	3.8956	3.0222		2.6244	1.7495	3.7666
H15	2.5992	2.1302	3.0165	2.8814	3.5379	2.1732	2.9657	2.7232	1.0847	3.4492	2.3831	3.0222	3.8956	2.6244		3.7666	1.7495
H16	2.9002	2.1914	2.4455	3.7969	2.7583	3.3776	2.1976	1.0843	3.3549	2.7476	4.1945	3.9345	2.3913	1.7495	3.7666		4.2397
H17	2.9002	2.1914	2.4455	2.7583	3.7969	2.1976	3.3776	3.3549	1.0843	4.1945	2.7476	2.3913	3.9345	3.7666	1.7495	4.2397

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.071	N1	C2	C8	112.786
N1	C2	C9	112.786	C2	N1	H4	111.064
C2	N1	H5	111.064	C2	C8	C7	104.323
C2	C8	H14	108.183	C2	C8	H16	113.106
C2	C9	C6	104.323	C2	C9	H15	108.183
C2	C9	H17	113.106	H3	C2	C8	108.141
H3	C2	C9	108.141	H4	N1	H5	107.028
C6	C7	C8	105.584	C6	C7	H10	112.185
C6	C7	H13	110.267	C6	C9	H15	110.826
C6	C9	H17	112.817	C7	C6	C9	105.584
C7	C6	H11	112.185	C7	C6	H12	110.267
C7	C8	H14	110.826	C7	C8	H16	112.817
C8	C2	C9	102.351	C8	C7	H10	111.631
C8	C7	H13	110.569	C9	C6	H11	111.631
C9	C6	H12	110.569	H10	C7	H13	106.667
H11	C6	H12	106.667	H14	C8	H16	107.528
H15	C9	H17	107.528

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.383	-1.050	-1.192	-1.060
2	C	0.052	0.552	0.552	0.526
3	H	0.075	-0.121	-0.102	-0.090
4	H	0.138	0.354	0.358	0.360
5	H	0.138	0.354	0.358	0.360
6	C	-0.221	-0.000	0.137	-0.068
7	C	-0.221	-0.000	0.137	-0.068
8	C	-0.195	-0.014	0.136	-0.066
9	C	-0.195	-0.014	0.136	-0.066
10	H	0.110	-0.007	-0.065	0.024
11	H	0.110	-0.007	-0.065	0.024
12	H	0.098	-0.012	-0.074	0.019
13	H	0.098	-0.012	-0.074	0.019
14	H	0.093	0.010	-0.056	0.041
15	H	0.093	0.010	-0.056	0.041
16	H	0.104	-0.022	-0.076	0.002
17	H	0.104	-0.022	-0.076	0.002

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

	x	y	z	Total
	1.061	0.611	0.000	1.224
CHELPG
AIM	-0.367	0.404	0.000	0.546
ESP	1.067	0.588	0.000	1.218

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.183	1.668	0.000
y	1.668	-35.988	0.000
z	0.000	0.000	-38.378

Traceless
	x	y	z
x	-5.000	1.668	0.000
y	1.668	4.292	0.000
z	0.000	0.000	0.708

Polar
3z²-r²	1.415
x²-y²	-6.195
xy	1.668
xz	0.000
yz	0.000

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

	x	y	z
x	8.337	-0.724	0.000
y	-0.724	9.606	0.000
z	0.000	0.000	9.218

<r²> (average value of r²) Å²

<r²>	170.600
(<r²>)^1/2	13.061

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)