CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-250.373226
Energy at 298.15K	-250.386572
Nuclear repulsion energy	250.445316

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3207	17.05
2	A	3053	3036	78.99
3	A	3030	3013	9.26
4	A	3003	2986	24.60
5	A	2987	2971	30.48
6	A	2832	2816	80.05
7	A	1670	1661	10.94
8	A	1539	1530	1.65
9	A	1521	1513	4.29
10	A	1368	1360	23.32
11	A	1315	1308	0.24
12	A	1300	1293	1.92
13	A	1229	1222	1.24
14	A	1181	1174	0.08
15	A	1066	1060	4.49
16	A	1004	999	0.06
17	A	955	950	2.83
18	A	858	853	2.27
19	A	834	830	0.17
20	A	752	748	17.01
21	A	749	745	132.23
22	A	525	522	3.00
23	A	449	446	14.31
24	A	175	174	0.95
25	A	3313	3295	6.06
26	A	3036	3020	7.37
27	A	3017	3000	23.07
28	A	2988	2972	46.26
29	A	2983	2967	15.43
30	A	1514	1506	2.02
31	A	1508	1499	0.53
32	A	1371	1363	1.28
33	A	1321	1314	0.19
34	A	1294	1287	0.73
35	A	1276	1269	3.04
36	A	1213	1206	0.03
37	A	1184	1178	1.18
38	A	1002	997	0.09
39	A	977	972	0.22
40	A	900	895	3.20
41	A	805	800	0.01
42	A	627	623	0.09
43	A	340	338	14.51
44	A	238	237	39.01
45	A	51	50	0.13

Unscaled Zero Point Vibrational Energy (zpe) 33786.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 33601.0 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 BLYP/3-21G

A	B	C
0.20581	0.09701	0.07249

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.112	1.877	0.000
C2	0.000	0.875	0.000
H3	1.026	1.313	0.000
H4	-1.040	2.489	0.837
H5	-1.040	2.489	-0.837
C6	0.696	-1.365	0.794
C7	0.696	-1.365	-0.794
C8	-0.127	-0.096	-1.213
C9	-0.127	-0.096	1.213
H10	0.249	-2.285	-1.202
H11	0.249	-2.285	1.202
H12	1.729	-1.294	1.170
H13	1.729	-1.294	-1.170
H14	-1.199	-0.336	-1.310
H15	-1.199	-0.336	1.310
H16	0.229	0.347	-2.157
H17	0.229	0.347	2.157

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4971	2.2106	1.0387	1.0387	3.7964	3.7964	2.5169	2.5169	4.5406	4.5406	4.4158	4.4158	2.5737	2.5737	2.9650	2.9650
C2	1.4971		1.1153	2.0947	2.0947	2.4763	2.4763	1.5586	1.5586	3.3894	3.3894	3.0106	3.0106	2.1496	2.1496	2.2325	2.2325
H3	2.2106	1.1153		2.5202	2.5202	2.8127	2.8127	2.1875	2.1875	3.8718	3.8718	2.9429	2.9429	3.0636	3.0636	2.4943	2.4943
H4	1.0387	2.0947	2.5202		1.6734	4.2273	4.5307	3.4228	2.7672	5.3482	4.9578	4.7003	5.0999	3.5517	2.8687	3.8936	2.8178
H5	1.0387	2.0947	2.5202	1.6734		4.5307	4.2273	2.7672	3.4228	4.9578	5.3482	5.0999	4.7003	2.8687	3.5517	2.8178	3.8936
C6	3.7964	2.4763	2.8127	4.2273	4.5307		1.5880	2.5129	1.5695	2.2429	1.1009	1.1022	2.2207	3.0130	2.2174	3.4440	2.2382
C7	3.7964	2.4763	2.8127	4.5307	4.2273	1.5880		1.5695	2.5129	1.1009	2.2429	2.2207	1.1022	2.2174	3.0130	2.2382	3.4440
C8	2.5169	1.5586	2.1875	3.4228	2.7672	2.5129	1.5695		2.4252	2.2204	3.2805	3.2496	2.2099	1.1027	2.7515	1.1026	3.4175
C9	2.5169	1.5586	2.1875	2.7672	3.4228	1.5695	2.5129	2.4252		3.2805	2.2204	2.2099	3.2496	2.7515	1.1027	3.4175	1.1026
H10	4.5406	3.3894	3.8718	5.3482	4.9578	2.2429	1.1009	2.2204	3.2805		2.4046	2.9670	1.7819	2.4298	3.4936	2.7998	4.2677
H11	4.5406	3.3894	3.8718	4.9578	5.3482	1.1009	2.2429	3.2805	2.2204	2.4046		1.7819	2.9670	3.4936	2.4298	4.2677	2.7998
H12	4.4158	3.0106	2.9429	4.7003	5.0999	1.1022	2.2207	3.2496	2.2099	2.9670	1.7819		2.3405	3.9556	3.0844	4.0023	2.4332
H13	4.4158	3.0106	2.9429	5.0999	4.7003	2.2207	1.1022	2.2099	3.2496	1.7819	2.9670	2.3405		3.0844	3.9556	2.4332	4.0023
H14	2.5737	2.1496	3.0636	3.5517	2.8687	3.0130	2.2174	1.1027	2.7515	2.4298	3.4936	3.9556	3.0844		2.6205	1.7952	3.8117
H15	2.5737	2.1496	3.0636	2.8687	3.5517	2.2174	3.0130	2.7515	1.1027	3.4936	2.4298	3.0844	3.9556	2.6205		3.8117	1.7952
H16	2.9650	2.2325	2.4943	3.8936	2.8178	3.4440	2.2382	1.1026	3.4175	2.7998	4.2677	4.0023	2.4332	1.7952	3.8117		4.3145
H17	2.9650	2.2325	2.4943	2.8178	3.8936	2.2382	3.4440	3.4175	1.1026	4.2677	2.7998	2.4332	4.0023	3.8117	1.7952	4.3145

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.822	N1	C2	C8	110.888
N1	C2	C9	110.888	C2	N1	H4	110.072
C2	N1	H5	110.072	C2	C8	C7	104.677
C2	C8	H14	106.489	C2	C8	H16	112.928
C2	C9	C6	104.677	C2	C9	H15	106.489
C2	C9	H17	112.928	H3	C2	C8	108.655
H3	C2	C9	108.655	H4	N1	H5	107.312
C6	C7	C8	105.468	C6	C7	H10	111.771
C6	C7	H13	109.962	C6	C9	H15	110.952
C6	C9	H17	112.609	C7	C6	C9	105.468
C7	C6	H11	111.771	C7	C6	H12	109.962
C7	C8	H14	110.952	C7	C8	H16	112.609
C8	C2	C9	102.151	C8	C7	H10	111.292
C8	C7	H13	110.396	C9	C6	H11	111.292
C9	C6	H12	110.396	H10	C7	H13	107.964
H11	C6	H12	107.964	H14	C8	H16	108.987
H15	C9	H17	108.987

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.599
2	C	-0.061
3	H	0.141
4	H	0.241
5	H	0.241
6	C	-0.348
7	C	-0.348
8	C	-0.331
9	C	-0.331
10	H	0.175
11	H	0.175
12	H	0.173
13	H	0.173
14	H	0.189
15	H	0.189
16	H	0.160
17	H	0.160

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

	x	y	z	Total
	1.010	0.879	0.000	1.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.102	0.828	0.000
y	0.828	-34.559	0.000
z	0.000	0.000	-37.992

Traceless
	x	y	z
x	-5.827	0.828	0.000
y	0.828	5.488	0.000
z	0.000	0.000	0.339

Polar
3z²-r²	0.678
x²-y²	-7.543
xy	0.828
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	175.917
(<r²>)^1/2	13.263

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)