CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-251.753425
Energy at 298.15K	-251.766759
Nuclear repulsion energy	251.510211

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3320	9.04
2	A	3015	3020	91.78
3	A	2994	2999	15.28
4	A	2971	2975	40.67
5	A	2952	2957	36.57
6	A	2809	2814	81.55
7	A	1597	1600	14.52
8	A	1453	1455	1.58
9	A	1431	1433	2.04
10	A	1345	1347	13.88
11	A	1282	1284	3.90
12	A	1259	1261	0.99
13	A	1194	1196	0.96
14	A	1152	1154	1.61
15	A	1069	1071	6.70
16	A	1011	1013	0.11
17	A	957	958	18.43
18	A	884	885	64.94
19	A	860	861	16.63
20	A	843	845	12.51
21	A	735	736	1.22
22	A	522	522	1.91
23	A	454	455	8.51
24	A	176	177	0.79
25	A	3383	3388	2.44
26	A	2998	3003	10.41
27	A	2985	2989	49.54
28	A	2956	2961	24.19
29	A	2947	2952	30.90
30	A	1427	1430	0.85
31	A	1417	1420	0.00
32	A	1340	1342	3.37
33	A	1281	1284	0.10
34	A	1253	1255	0.95
35	A	1237	1239	1.63
36	A	1182	1184	0.00
37	A	1155	1157	0.16
38	A	1001	1003	0.00
39	A	953	954	0.01
40	A	916	917	2.40
41	A	793	794	0.01
42	A	618	619	0.02
43	A	345	345	10.78
44	A	244	245	24.88
45	A	33	33	0.12

Unscaled Zero Point Vibrational Energy (zpe) 33370.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 33424.2 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 BLYP/cc-pVDZ

A	B	C
0.20782	0.09794	0.07315

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.057	1.900	0.000
C2	0.000	0.864	0.000
H3	1.039	1.287	0.000
H4	-0.915	2.520	0.814
H5	-0.915	2.520	-0.814
C6	0.660	-1.370	0.787
C7	0.660	-1.370	-0.787
C8	-0.132	-0.098	-1.205
C9	-0.132	-0.098	1.205
H10	0.206	-2.289	-1.207
H11	0.206	-2.289	1.207
H12	1.700	-1.328	1.171
H13	1.700	-1.328	-1.171
H14	-1.212	-0.323	-1.335
H15	-1.212	-0.323	1.335
H16	0.232	0.344	-2.156
H17	0.232	0.344	2.156

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4802	2.1846	1.0332	1.0332	3.7767	3.7767	2.5103	2.5103	4.5393	4.5393	4.4043	4.4043	2.5983	2.5983	2.9550	2.9550
C2	1.4802		1.1222	2.0594	2.0594	2.4592	2.4592	1.5480	1.5480	3.3831	3.3831	3.0115	3.0115	2.1594	2.1594	2.2298	2.2298
H3	2.1846	1.1222		2.4500	2.4500	2.7973	2.7973	2.1780	2.1780	3.8657	3.8657	2.9409	2.9409	3.0735	3.0735	2.4877	2.4877
H4	1.0332	2.0594	2.4500		1.6288	4.1969	4.4918	3.3978	2.7601	5.3359	4.9537	4.6663	5.0585	3.5768	2.9057	3.8564	2.8017
H5	1.0332	2.0594	2.4500	1.6288		4.4918	4.1969	2.7601	3.3978	4.9537	5.3359	5.0585	4.6663	2.9057	3.5768	2.8017	3.8564
C6	3.7767	2.4592	2.7973	4.1969	4.4918		1.5731	2.4928	1.5562	2.2419	1.1081	1.1093	2.2167	3.0173	2.2141	3.4321	2.2353
C7	3.7767	2.4592	2.7973	4.4918	4.1969	1.5731		1.5562	2.4928	1.1081	2.2419	2.2167	1.1093	2.2141	3.0173	2.2353	3.4321
C8	2.5103	1.5480	2.1780	3.3978	2.7601	2.4928	1.5562		2.4108	2.2174	3.2768	3.2429	2.2072	1.1110	2.7701	1.1096	3.4096
C9	2.5103	1.5480	2.1780	2.7601	3.3978	1.5562	2.4928	2.4108		3.2768	2.2174	2.2072	3.2429	2.7701	1.1110	3.4096	1.1096
H10	4.5393	3.3831	3.8657	5.3359	4.9537	2.2419	1.1081	2.2174	3.2768		2.4145	2.9680	1.7766	2.4275	3.5131	2.7991	4.2714
H11	4.5393	3.3831	3.8657	4.9537	5.3359	1.1081	2.2419	3.2768	2.2174	2.4145		1.7766	2.9680	3.5131	2.4275	4.2714	2.7991
H12	4.4043	3.0115	2.9409	4.6663	5.0585	1.1093	2.2167	3.2429	2.2072	2.9680	1.7766		2.3414	3.9713	3.0850	4.0021	2.4336
H13	4.4043	3.0115	2.9409	5.0585	4.6663	2.2167	1.1093	2.2072	3.2429	1.7766	2.9680	2.3414		3.0850	3.9713	2.4336	4.0021
H14	2.5983	2.1594	3.0735	3.5768	2.9057	3.0173	2.2141	1.1110	2.7701	2.4275	3.5131	3.9713	3.0850		2.6709	1.7900	3.8367
H15	2.5983	2.1594	3.0735	2.9057	3.5768	2.2141	3.0173	2.7701	1.1110	3.5131	2.4275	3.0850	3.9713	2.6709		3.8367	1.7900
H16	2.9550	2.2298	2.4877	3.8564	2.8017	3.4321	2.2353	1.1096	3.4096	2.7991	4.2714	4.0021	2.4336	1.7900	3.8367		4.3116
H17	2.9550	2.2298	2.4877	2.8017	3.8564	2.2353	3.4321	3.4096	1.1096	4.2714	2.7991	2.4336	4.0021	3.8367	1.7900	4.3116

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.451	N1	C2	C8	111.967
N1	C2	C9	111.967	C2	N1	H4	108.740
C2	N1	H5	108.740	C2	C8	C7	104.787
C2	C8	H14	107.466	C2	C8	H16	113.042
C2	C9	C6	104.787	C2	C9	H15	107.466
C2	C9	H17	113.042	H3	C2	C8	108.253
H3	C2	C9	108.253	H4	N1	H5	104.042
C6	C7	C8	105.614	C6	C7	H10	112.312
C6	C7	H13	110.259	C6	C9	H15	111.127
C6	C9	H17	112.900	C7	C6	C9	105.614
C7	C6	H11	112.312	C7	C6	H12	110.259
C7	C8	H14	111.127	C7	C8	H16	112.900
C8	C2	C9	102.282	C8	C7	H10	111.558
C8	C7	H13	110.681	C9	C6	H11	111.558
C9	C6	H12	110.681	H10	C7	H13	106.488
H11	C6	H12	106.488	H14	C8	H16	107.437
H15	C9	H17	107.437

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.105
2	C	-0.041
3	H	-0.045
4	H	0.057
5	H	0.057
6	C	0.026
7	C	0.026
8	C	0.073
9	C	0.073
10	H	-0.014
11	H	-0.014
12	H	-0.010
13	H	-0.010
14	H	-0.009
15	H	-0.009
16	H	-0.027
17	H	-0.027

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

	x	y	z	Total
	0.915	0.760	0.000	1.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.214	1.142	0.000
y	1.142	-35.771	0.000
z	0.000	0.000	-38.848

Traceless
	x	y	z
x	-4.904	1.142	0.000
y	1.142	4.760	0.000
z	0.000	0.000	0.144

Polar
3z²-r²	0.288
x²-y²	-6.443
xy	1.142
xz	0.000
yz	0.000

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

	x	y	z
x	8.584	-0.743	0.000
y	-0.743	10.135	0.000
z	0.000	0.000	9.592

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)