CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-251.837369
Energy at 298.15K	-251.850686
HF Energy	-251.837369
Nuclear repulsion energy	253.943133

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3366	4.11
2	A'	3050	3004	92.46
3	A'	3027	2980	16.12
4	A'	3002	2956	48.37
5	A'	2983	2937	37.74
6	A'	2859	2815	69.88
7	A'	1627	1602	23.68
8	A'	1493	1470	2.37
9	A'	1472	1449	3.95
10	A'	1365	1344	23.42
11	A'	1305	1285	0.84
12	A'	1284	1264	1.08
13	A'	1213	1195	2.11
14	A'	1173	1155	0.78
15	A'	1082	1065	14.58
16	A'	1020	1005	0.53
17	A'	967	952	6.37
18	A'	881	867	12.04
19	A'	859	846	8.95
20	A'	831	818	85.51
21	A'	748	737	0.35
22	A'	528	520	3.64
23	A'	458	451	9.25
24	A'	178	175	0.99
25	A"	3498	3444	0.06
26	A"	3032	2986	8.58
27	A"	3018	2972	53.19
28	A"	2989	2943	22.34
29	A"	2979	2933	38.92
30	A"	1467	1445	2.71
31	A"	1459	1436	0.12
32	A"	1359	1338	1.21
33	A"	1304	1284	0.04
34	A"	1277	1257	0.17
35	A"	1257	1238	0.71
36	A"	1199	1180	0.19
37	A"	1174	1156	0.57
38	A"	1013	997	0.03
39	A"	965	950	0.04
40	A"	925	911	3.05
41	A"	804	792	0.00
42	A"	624	614	0.01
43	A"	346	341	7.36
44	A"	217	214	26.92
45	A"	9	8	0.12

Unscaled Zero Point Vibrational Energy (zpe) 33866.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33347.9 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 B97D3/aug-cc-pVTZ

A	B	C
0.21191	0.09963	0.07439

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.148	2.155	0.000
C2	0.452	0.719	0.000
H3	1.539	0.514	0.000
H4	0.563	2.602	0.814
H5	0.563	2.602	-0.814
C6	-0.172	-1.498	0.780
C7	-0.172	-1.498	-0.780
C8	-0.172	-0.012	-1.195
C9	-0.172	-0.012	1.195
H10	-1.033	-2.030	-1.192
H11	-1.033	-2.030	1.192
H12	0.722	-2.003	1.159
H13	0.722	-2.003	-1.159
H14	-1.196	0.361	-1.319
H15	-1.196	0.361	1.319
H16	0.363	0.170	-2.134
H17	0.363	0.170	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4681	2.1509	1.0169	1.0169	3.7485	3.7485	2.4951	2.4951	4.5092	4.5092	4.3545	4.3545	2.6005	2.6005	2.9224	2.9224
C2	1.4681		1.1064	2.0544	2.0544	2.4307	2.4307	1.5332	1.5332	3.3440	3.3440	2.9704	2.9704	2.1402	2.1402	2.2050	2.2050
H3	2.1509	1.1064		2.4436	2.4436	2.7537	2.7537	2.1523	2.1523	3.8095	3.8095	2.8891	2.8891	3.0399	3.0399	2.4606	2.4606
H4	1.0169	2.0544	2.4436		1.6270	4.1649	4.4592	3.3774	2.7417	5.2942	4.9141	4.6205	5.0120	3.5583	2.8931	3.8265	2.7746
H5	1.0169	2.0544	2.4436	1.6270		4.4592	4.1649	2.7417	3.3774	4.9141	5.2942	5.0120	4.6205	2.8931	3.5583	2.7746	3.8265
C6	3.7485	2.4307	2.7537	4.1649	4.4592		1.5598	2.4716	1.5428	2.2171	1.0935	1.0948	2.1940	2.9846	2.1895	3.3992	2.2132
C7	3.7485	2.4307	2.7537	4.4592	4.1649	1.5598		1.5428	2.4716	1.0935	2.2171	2.1940	1.0948	2.1895	2.9846	2.2132	3.3992
C8	2.4951	1.5332	2.1523	3.3774	2.7417	2.4716	1.5428		2.3906	2.1946	3.2430	3.2104	2.1831	1.0967	2.7401	1.0952	3.3765
C9	2.4951	1.5332	2.1523	2.7417	3.3774	1.5428	2.4716	2.3906		3.2430	2.1946	2.1831	3.2104	2.7401	1.0967	3.3765	1.0952
H10	4.5092	3.3440	3.8095	5.2942	4.9141	2.2171	1.0935	2.1946	3.2430		2.3848	2.9344	1.7560	2.4003	3.4715	2.7703	4.2251
H11	4.5092	3.3440	3.8095	4.9141	5.2942	1.0935	2.2171	3.2430	2.1946	2.3848		1.7560	2.9344	3.4715	2.4003	4.2251	2.7703
H12	4.3545	2.9704	2.8891	4.6205	5.0120	1.0948	2.1940	3.2104	2.1831	2.9344	1.7560		2.3176	3.9252	3.0487	3.9611	2.4083
H13	4.3545	2.9704	2.8891	5.0120	4.6205	2.1940	1.0948	2.1831	3.2104	1.7560	2.9344	2.3176		3.0487	3.9252	2.4083	3.9611
H14	2.6005	2.1402	3.0399	3.5583	2.8931	2.9846	2.1895	1.0967	2.7401	2.4003	3.4715	3.9252	3.0487		2.6376	1.7692	3.7929
H15	2.6005	2.1402	3.0399	2.8931	3.5583	2.1895	2.9846	2.7401	1.0967	3.4715	2.4003	3.0487	3.9252	2.6376		3.7929	1.7692
H16	2.9224	2.2050	2.4606	3.8265	2.7746	3.3992	2.2132	1.0952	3.3765	2.7703	4.2251	3.9611	2.4083	1.7692	3.7929		4.2674
H17	2.9224	2.2050	2.4606	2.7746	3.8265	2.2132	3.3992	3.3765	1.0952	4.2251	2.7703	2.4083	3.9611	3.7929	1.7692	4.2674

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.572	N1	C2	C8	112.458
N1	C2	C9	112.458	C2	N1	H4	110.210
C2	N1	H5	110.210	C2	C8	C7	104.410
C2	C8	H14	107.781	C2	C8	H16	112.992
C2	C9	C6	104.410	C2	C9	H15	107.781
C2	C9	H17	112.992	H3	C2	C8	108.158
H3	C2	C9	108.158	H4	N1	H5	106.266
C6	C7	C8	105.620	C6	C7	H10	112.162
C6	C7	H13	110.249	C6	C9	H15	110.966
C6	C9	H17	112.969	C7	C6	C9	105.620
C7	C6	H11	112.162	C7	C6	H12	110.249
C7	C8	H14	110.966	C7	C8	H16	112.969
C8	C2	C9	102.448	C8	C7	H10	111.565
C8	C7	H13	110.575	C9	C6	H11	111.565
C9	C6	H12	110.575	H10	C7	H13	106.729
H11	C6	H12	106.729	H14	C8	H16	107.641
H15	C9	H17	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.561
2	C	0.835
3	H	0.126
4	H	-0.017
5	H	-0.017
6	C	-0.225
7	C	-0.225
8	C	-0.275
9	C	-0.275
10	H	0.103
11	H	0.103
12	H	0.054
13	H	0.054
14	H	0.037
15	H	0.037
16	H	0.123
17	H	0.123

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

	x	y	z	Total
	1.191	-0.112	0.000	1.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.441	3.513	0.000
y	3.513	-39.683	0.000
z	0.000	0.000	-38.618

Traceless
	x	y	z
x	-0.291	3.513	0.000
y	3.513	-0.654	0.000
z	0.000	0.000	0.944

Polar
3z²-r²	1.889
x²-y²	0.242
xy	3.513
xz	0.000
yz	0.000

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

	x	y	z
x	9.539	0.236	0.000
y	0.236	11.848	0.000
z	0.000	0.000	10.703

<r²> (average value of r²) Å²

<r²>	172.693
(<r²>)^1/2	13.141

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)