CCCBDB calculation results Page

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

Energy calculated at SVWN/TZVP

	hartrees
Energy at 0K	-250.615797
Energy at 298.15K	-250.629190
HF Energy	-250.615797
Nuclear repulsion energy	256.609748

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 SVWN/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3390	0.06
2	A'	3048	3013	39.72
3	A'	3025	2990	7.93
4	A'	2996	2961	36.92
5	A'	2967	2933	22.52
6	A'	2825	2792	69.06
7	A'	1582	1564	44.37
8	A'	1451	1434	7.38
9	A'	1425	1409	10.24
10	A'	1357	1342	33.15
11	A'	1283	1268	0.52
12	A'	1258	1243	1.22
13	A'	1204	1190	0.77
14	A'	1162	1149	2.92
15	A'	1129	1116	6.27
16	A'	1055	1043	0.01
17	A'	961	950	5.45
18	A'	906	895	3.08
19	A'	892	882	0.42
20	A'	772	763	144.47
21	A'	740	731	0.76
22	A'	540	534	4.76
23	A'	456	451	10.09
24	A'	191	189	0.88
25	A"	3517	3476	3.25
26	A"	3031	2996	2.16
27	A"	3019	2984	38.42
28	A"	2986	2951	11.80
29	A"	2964	2930	21.60
30	A"	1421	1404	9.37
31	A"	1410	1394	1.15
32	A"	1342	1327	0.12
33	A"	1279	1265	2.01
34	A"	1248	1234	0.07
35	A"	1232	1218	1.03
36	A"	1180	1166	0.86
37	A"	1154	1140	0.16
38	A"	1023	1011	0.99
39	A"	952	941	1.76
40	A"	940	929	3.21
41	A"	806	796	0.00
42	A"	619	612	0.01
43	A"	354	350	10.78
44	A"	215	212	30.74
45	A"	47	46	0.04

Unscaled Zero Point Vibrational Energy (zpe) 33693.7 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 33306.2 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 SVWN/TZVP

A	B	C
0.21707	0.10220	0.07655

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

Geometric Data calculated at SVWN/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.387	2.114	0.000
C2	0.483	0.662	0.000
H3	1.530	0.293	0.000
H4	0.860	2.500	0.821
H5	0.860	2.500	-0.821
C6	-0.247	-1.465	0.778
C7	-0.247	-1.465	-0.778
C8	-0.247	0.013	-1.162
C9	-0.247	0.013	1.162
H10	-1.070	-2.024	-1.240
H11	-1.070	-2.024	1.240
H12	0.698	-1.920	1.107
H13	0.698	-1.920	-1.107
H14	-1.271	0.416	-1.129
H15	-1.271	0.416	1.129
H16	0.177	0.209	-2.158
H17	0.177	0.209	2.158

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4552	2.1500	1.0236	1.0236	3.7163	3.7163	2.4830	2.4830	4.5587	4.5587	4.1946	4.1946	2.6275	2.6275	2.8862	2.8862
C2	1.4552		1.1094	2.0484	2.0484	2.3790	2.3790	1.5181	1.5181	3.3414	3.3414	2.8173	2.8173	2.1002	2.1002	2.2263	2.2263
H3	2.1500	1.1094		2.4486	2.4486	2.6172	2.6172	2.1412	2.1412	3.6966	3.6966	2.6102	2.6102	3.0217	3.0217	2.5481	2.5481
H4	1.0236	2.0484	2.4486		1.6428	4.1165	4.4161	3.3683	2.7436	5.3332	4.9364	4.4324	4.8253	3.5617	2.9962	3.8202	2.7391
H5	1.0236	2.0484	2.4486	1.6428		4.4161	4.1165	2.7436	3.3683	4.9364	5.3332	4.8253	4.4324	2.9962	3.5617	2.7391	3.8202
C6	3.7163	2.3790	2.6172	4.1165	4.4161		1.5559	2.4385	1.5266	2.2502	1.0974	1.0998	2.1573	2.8669	2.1695	3.4059	2.2102
C7	3.7163	2.3790	2.6172	4.4161	4.1165	1.5559		1.5266	2.4385	1.0974	2.2502	2.1573	1.0998	2.1695	2.8669	2.2102	3.4059
C8	2.4830	1.5181	2.1412	3.3683	2.7436	2.4385	1.5266		2.3241	2.1984	3.2554	3.1270	2.1525	1.1006	2.5412	1.1003	3.3529
C9	2.4830	1.5181	2.1412	2.7436	3.3683	1.5266	2.4385	2.3241		3.2554	2.1984	2.1525	3.1270	2.5412	1.1006	3.3529	1.1003
H10	4.5587	3.3414	3.6966	5.3332	4.9364	2.2502	1.0974	2.1984	3.2554		2.4804	2.9406	1.7766	2.4506	3.4066	2.7174	4.2533
H11	4.5587	3.3414	3.6966	4.9364	5.3332	1.0974	2.2502	3.2554	2.1984	2.4804		1.7766	2.9406	3.4066	2.4506	4.2533	2.7174
H12	4.1946	2.8173	2.6102	4.4324	4.8253	1.0998	2.1573	3.1270	2.1525	2.9406	1.7766		2.2138	3.7857	3.0552	3.9324	2.4307
H13	4.1946	2.8173	2.6102	4.8253	4.4324	2.1573	1.0998	2.1525	3.1270	1.7766	2.9406	2.2138		3.0552	3.7857	2.4307	3.9324
H14	2.6275	2.1002	3.0217	3.5617	2.9962	2.8669	2.1695	1.1006	2.5412	2.4506	3.4066	3.7857	3.0552		2.2574	1.7887	3.5976
H15	2.6275	2.1002	3.0217	2.9962	3.5617	2.1695	2.8669	2.5412	1.1006	3.4066	2.4506	3.0552	3.7857	2.2574		3.5976	1.7887
H16	2.8862	2.2263	2.5481	3.8202	2.7391	3.4059	2.2102	1.1003	3.3529	2.7174	4.2533	3.9324	2.4307	1.7887	3.5976		4.3162
H17	2.8862	2.2263	2.5481	2.7391	3.8202	2.2102	3.4059	3.3529	1.1003	4.2533	2.7174	2.4307	3.9324	3.5976	1.7887	4.3162

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.237	N1	C2	C8	113.233
N1	C2	C9	113.233	C2	N1	H4	110.236
C2	N1	H5	110.236	C2	C8	C7	102.771
C2	C8	H14	105.534	C2	C8	H16	115.550
C2	C9	C6	102.771	C2	C9	H15	105.534
C2	C9	H17	115.550	H3	C2	C8	108.153
H3	C2	C9	108.153	H4	N1	H5	106.729
C6	C7	C8	104.573	C6	C7	H10	114.913
C6	C7	H13	107.405	C6	C9	H15	110.284
C6	C9	H17	113.581	C7	C6	C9	104.573
C7	C6	H11	114.913	C7	C6	H12	107.405
C7	C8	H14	110.284	C7	C8	H16	113.581
C8	C2	C9	99.892	C8	C7	H10	112.796
C8	C7	H13	109.003	C9	C6	H11	112.796
C9	C6	H12	109.003	H10	C7	H13	107.915
H11	C6	H12	107.915	H14	C8	H16	108.725
H15	C9	H17	108.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.430
2	C	-0.223
3	H	0.178
4	H	0.227
5	H	0.227
6	C	-0.358
7	C	-0.358
8	C	-0.347
9	C	-0.347
10	H	0.176
11	H	0.176
12	H	0.177
13	H	0.177
14	H	0.184
15	H	0.184
16	H	0.178
17	H	0.178

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

	x	y	z	Total
	1.231	0.091	0.000	1.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.633	3.694	0.000
y	3.694	-38.827	0.000
z	0.000	0.000	-38.482

Traceless
	x	y	z
x	-0.979	3.694	0.000
y	3.694	0.231	0.000
z	0.000	0.000	0.747

Polar
3z²-r²	1.495
x²-y²	-0.807
xy	3.694
xz	0.000
yz	0.000

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

	x	y	z
x	9.058	0.232	0.000
y	0.232	11.047	0.000
z	0.000	0.000	10.159

<r²> (average value of r²) Å²

<r²>	168.976
(<r²>)^1/2	12.999

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: SVWN/TZVP

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: SVWN/TZVP

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)