CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-250.385644
Energy at 298.15K	-250.399113
Nuclear repulsion energy	254.041522

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3427	3279	3.46
2	A	3161	3024	56.60
3	A	3139	3003	6.41
4	A	3104	2969	23.91
5	A	3086	2953	25.47
6	A	2944	2816	70.22
7	A	1716	1641	21.09
8	A	1564	1496	3.40
9	A	1543	1477	9.11
10	A	1408	1347	30.08
11	A	1352	1294	0.31
12	A	1335	1277	1.02
13	A	1266	1212	1.67
14	A	1214	1162	0.23
15	A	1126	1077	3.93
16	A	1052	1007	0.07
17	A	996	953	3.29
18	A	906	867	2.00
19	A	883	845	0.14
20	A	770	736	5.45
21	A	729	698	179.29
22	A	542	519	4.71
23	A	452	432	14.28
24	A	183	175	0.93
25	A	3526	3373	0.13
26	A	3145	3008	7.60
27	A	3127	2992	19.86
28	A	3090	2957	30.37
29	A	3083	2949	19.81
30	A	1537	1471	5.47
31	A	1528	1462	1.37
32	A	1409	1348	0.49
33	A	1359	1300	1.17
34	A	1327	1270	0.23
35	A	1306	1249	3.32
36	A	1241	1187	0.47
37	A	1214	1162	1.69
38	A	1045	999	0.25
39	A	1002	959	0.25
40	A	944	903	4.15
41	A	834	798	0.00
42	A	635	607	0.09
43	A	348	333	14.36
44	A	240	230	41.71
45	A	36	34	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34936.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33424.0 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 B1B95/3-21G

A	B	C
0.21239	0.09981	0.07481

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.170	2.142	0.000
C2	0.485	0.708	0.000
H3	1.565	0.464	0.000
H4	0.529	2.611	0.834
H5	0.529	2.611	-0.834
C6	-0.180	-1.498	0.783
C7	-0.180	-1.498	-0.783
C8	-0.180	-0.004	-1.188
C9	-0.180	-0.004	1.188
H10	-1.047	-2.023	-1.190
H11	-1.047	-2.023	1.190
H12	0.721	-1.992	1.158
H13	0.721	-1.992	-1.158
H14	-1.201	0.388	-1.245
H15	-1.201	0.388	1.245
H16	0.327	0.178	-2.140
H17	0.327	0.178	2.140

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4686	2.1823	1.0225	1.0225	3.7399	3.7399	2.4778	2.4778	4.4996	4.4996	4.3281	4.3281	2.5503	2.5503	2.9092	2.9092
C2	1.4686		1.1064	2.0785	2.0785	2.4336	2.4336	1.5367	1.5367	3.3501	3.3501	2.9468	2.9468	2.1200	2.1200	2.2107	2.2107
H3	2.1823	1.1064		2.5256	2.5256	2.7397	2.7397	2.1621	2.1621	3.7975	3.7975	2.8429	2.8429	3.0334	3.0334	2.4890	2.4890
H4	1.0225	2.0785	2.5256		1.6688	4.1704	4.4727	3.3811	2.7325	5.2971	4.9080	4.6181	5.0191	3.5011	2.8466	3.8484	2.7689
H5	1.0225	2.0785	2.5256	1.6688		4.4727	4.1704	2.7325	3.3811	4.9080	5.2971	5.0191	4.6181	2.8466	3.5011	2.7689	3.8484
C6	3.7399	2.4336	2.7397	4.1704	4.4727		1.5656	2.4734	1.5483	2.2176	1.0921	1.0935	2.1958	2.9513	2.1938	3.4075	2.2156
C7	3.7399	2.4336	2.7397	4.4727	4.1704	1.5656		1.5483	2.4734	1.0921	2.2176	2.1958	1.0935	2.1938	2.9513	2.2156	3.4075
C8	2.4778	1.5367	2.1621	3.3811	2.7325	2.4734	1.5483		2.3764	2.1976	3.2379	3.2042	2.1827	1.0946	2.6672	1.0938	3.3718
C9	2.4778	1.5367	2.1621	2.7325	3.3811	1.5483	2.4734	2.3764		3.2379	2.1976	2.1827	3.2042	2.6672	1.0946	3.3718	1.0938
H10	4.4996	3.3501	3.7975	5.2971	4.9080	2.2176	1.0921	2.1976	3.2379		2.3793	2.9388	1.7683	2.4169	3.4300	2.7633	4.2215
H11	4.4996	3.3501	3.7975	4.9080	5.2971	1.0921	2.2176	3.2379	2.1976	2.3793		1.7683	2.9388	3.4300	2.4169	4.2215	2.7633
H12	4.3281	2.9468	2.8429	4.6181	5.0191	1.0935	2.1958	3.2042	2.1827	2.9388	1.7683		2.3158	3.8894	3.0598	3.9674	2.4141
H13	4.3281	2.9468	2.8429	5.0191	4.6181	2.1958	1.0935	2.1827	3.2042	1.7683	2.9388	2.3158		3.0598	3.8894	2.4141	3.9674
H14	2.5503	2.1200	3.0334	3.5011	2.8466	2.9513	2.1938	1.0946	2.6672	2.4169	3.4300	3.8894	3.0598		2.4895	1.7829	3.7196
H15	2.5503	2.1200	3.0334	2.8466	3.5011	2.1938	2.9513	2.6672	1.0946	3.4300	2.4169	3.0598	3.8894	2.4895		3.7196	1.7829
H16	2.9092	2.2107	2.4890	3.8484	2.7689	3.4075	2.2156	1.0938	3.3718	2.7633	4.2215	3.9674	2.4141	1.7829	3.7196		4.2806
H17	2.9092	2.2107	2.4890	2.7689	3.8484	2.2156	3.4075	3.3718	1.0938	4.2215	2.7633	2.4141	3.9674	3.7196	1.7829	4.2806

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	115.156	N1	C2	C8	111.054
N1	C2	C9	111.054	C2	N1	H4	111.860
C2	N1	H5	111.860	C2	C8	C7	104.155
C2	C8	H14	106.136	C2	C8	H16	113.292
C2	C9	C6	104.155	C2	C9	H15	106.136
C2	C9	H17	113.292	H3	C2	C8	108.680
H3	C2	C9	108.680	H4	N1	H5	109.387
C6	C7	C8	105.177	C6	C7	H10	111.872
C6	C7	H13	110.059	C6	C9	H15	111.046
C6	C9	H17	112.847	C7	C6	C9	105.177
C7	C6	H11	111.872	C7	C6	H12	110.059
C7	C8	H14	111.046	C7	C8	H16	112.847
C8	C2	C9	101.289	C8	C7	H10	111.501
C8	C7	H13	110.229	C9	C6	H11	111.501
C9	C6	H12	110.229	H10	C7	H13	108.007
H11	C6	H12	108.007	H14	C8	H16	109.115
H15	C9	H17	109.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.676
2	C	-0.098
3	H	0.179
4	H	0.273
5	H	0.273
6	C	-0.421
7	C	-0.421
8	C	-0.399
9	C	-0.399
10	H	0.212
11	H	0.212
12	H	0.209
13	H	0.209
14	H	0.226
15	H	0.226
16	H	0.197
17	H	0.197

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

	x	y	z	Total
	1.297	0.198	0.000	1.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.555	3.708	0.000
y	3.708	-37.170	0.000
z	0.000	0.000	-37.447

Traceless
	x	y	z
x	-1.246	3.708	0.000
y	3.708	0.831	0.000
z	0.000	0.000	0.415

Polar
3z²-r²	0.830
x²-y²	-1.384
xy	3.708
xz	0.000
yz	0.000

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

	x	y	z
x	6.998	0.236	0.000
y	0.236	8.811	0.000
z	0.000	0.000	8.160

<r²> (average value of r²) Å²

<r²>	171.151
(<r²>)^1/2	13.082

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)