CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-250.648572
Energy at 298.15K	-250.662773
HF Energy	-250.107766
Nuclear repulsion energy	249.544809

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3492	3363	1.30
2	A	3123	3008	119.47
3	A	3102	2987	5.57
4	A	3055	2942	34.45
5	A	3038	2926	48.97
6	A	2947	2838	78.02
7	A	1710	1647	40.79
8	A	1549	1492	3.24
9	A	1532	1475	5.76
10	A	1423	1371	22.95
11	A	1358	1308	0.40
12	A	1335	1286	0.40
13	A	1261	1214	5.60
14	A	1217	1172	0.27
15	A	1122	1081	9.00
16	A	1055	1016	0.25
17	A	1001	964	4.03
18	A	898	865	3.30
19	A	863	831	3.65
20	A	790	761	28.48
21	A	763	735	162.85
22	A	531	512	3.89
23	A	454	437	17.84
24	A	158	152	0.97
25	A	3616	3483	0.28
26	A	3108	2993	9.42
27	A	3089	2975	14.48
28	A	3042	2930	101.04
29	A	3034	2922	1.26
30	A	1530	1474	3.74
31	A	1517	1461	2.63
32	A	1420	1368	2.79
33	A	1358	1308	0.99
34	A	1316	1267	0.10
35	A	1294	1246	0.30
36	A	1224	1179	1.73
37	A	1198	1154	1.24
38	A	1043	1005	0.41
39	A	984	947	0.06
40	A	930	896	6.61
41	A	835	804	0.09
42	A	636	612	0.08
43	A	338	326	6.96
44	A	202	195	52.67

Unscaled Zero Point Vibrational Energy (zpe) 34744.7 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 33462.6 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 MP2/LANL2DZ

A	B	C
0.20404	0.09622	0.07168

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.074	1.914	0.000
C2	0.000	0.870	0.000
H3	1.029	1.307	0.000
H4	-1.069	2.496	0.843
H5	-1.069	2.496	-0.843
C6	0.678	-1.380	0.795
C7	0.678	-1.380	-0.795
C8	-0.124	-0.094	-1.222
C9	-0.124	-0.094	1.222
H10	0.209	-2.295	-1.200
H11	0.209	-2.295	1.200
H12	1.715	-1.338	1.179
H13	1.715	-1.338	-1.179
H14	-1.198	-0.327	-1.361
H15	-1.198	-0.327	1.361
H16	0.267	0.346	-2.160
H17	0.267	0.346	2.160

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4976	2.1884	1.0245	1.0245	3.8144	3.8144	2.5347	2.5347	4.5610	4.5610	4.4431	4.4431	2.6249	2.6249	2.9866	2.9866
C2	1.4976		1.1177	2.1205	2.1205	2.4809	2.4809	1.5615	1.5615	3.3918	3.3918	3.0342	3.0342	2.1728	2.1728	2.2385	2.2385
H3	2.1884	1.1177		2.5541	2.5541	2.8243	2.8243	2.1877	2.1877	3.8848	3.8848	2.9763	2.9763	3.0792	3.0792	2.4838	2.4838
H4	1.0245	2.1205	2.5541		1.6858	4.2517	4.5560	3.4442	2.7823	5.3632	4.9717	4.7499	5.1514	3.5840	2.8733	3.9271	2.8530
H5	1.0245	2.1205	2.5541	1.6858		4.5560	4.2517	2.7823	3.4442	4.9717	5.3632	5.1514	4.7499	2.8733	3.5840	2.8530	3.9271
C6	3.8144	2.4809	2.8243	4.2517	4.5560		1.5899	2.5236	1.5753	2.2445	1.1055	1.1065	2.2300	3.0454	2.2241	3.4468	2.2389
C7	3.8144	2.4809	2.8243	4.5560	4.2517	1.5899		1.5753	2.5236	1.1055	2.2445	2.2300	1.1065	2.2241	3.0454	2.2389	3.4468
C8	2.5347	1.5615	2.1877	3.4442	2.7823	2.5236	1.5753		2.4447	2.2271	3.2906	3.2708	2.2212	1.1071	2.8073	1.1071	3.4331
C9	2.5347	1.5615	2.1877	2.7823	3.4442	1.5753	2.5236	2.4447		3.2906	2.2271	2.2212	3.2708	2.8073	1.1071	3.4331	1.1071
H10	4.5610	3.3918	3.8848	5.3632	4.9717	2.2445	1.1055	2.2271	3.2906		2.4002	2.9739	1.7845	2.4244	3.5231	2.8113	4.2746
H11	4.5610	3.3918	3.8848	4.9717	5.3632	1.1055	2.2445	3.2906	2.2271	2.4002		1.7845	2.9739	3.5231	2.4244	4.2746	2.8113
H12	4.4431	3.0342	2.9763	4.7499	5.1514	1.1065	2.2300	3.2708	2.2212	2.9739	1.7845		2.3579	3.9945	3.0882	4.0102	2.4282
H13	4.4431	3.0342	2.9763	5.1514	4.7499	2.2300	1.1065	2.2212	3.2708	1.7845	2.9739	2.3579		3.0882	3.9945	2.4282	4.0102
H14	2.6249	2.1728	3.0792	3.5840	2.8733	3.0454	2.2241	1.1071	2.8073	2.4244	3.5231	3.9945	3.0882		2.7223	1.7990	3.8725
H15	2.6249	2.1728	3.0792	2.8733	3.5840	2.2241	3.0454	2.8073	1.1071	3.5231	2.4244	3.0882	3.9945	2.7223		3.8725	1.7990
H16	2.9866	2.2385	2.4838	3.9271	2.8530	3.4468	2.2389	1.1071	3.4331	2.8113	4.2746	4.0102	2.4282	1.7990	3.8725		4.3199
H17	2.9866	2.2385	2.4838	2.8530	3.9271	2.2389	3.4468	3.4331	1.1071	4.2746	2.8113	2.4282	4.0102	3.8725	1.7990	4.3199

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.803	N1	C2	C8	111.891
N1	C2	C9	111.891	C2	N1	H4	113.109
C2	N1	H5	113.109	C2	C8	C7	104.536
C2	C8	H14	107.805	C2	C8	H16	112.929
C2	C9	C6	104.536	C2	C9	H15	107.805
C2	C9	H17	112.929	H3	C2	C8	108.346
H3	C2	C9	108.346	H4	N1	H5	110.723
C6	C7	C8	105.743	C6	C7	H10	111.501
C6	C7	H13	110.309	C6	C9	H15	110.812
C6	C9	H17	111.977	C7	C6	C9	105.743
C7	C6	H11	111.501	C7	C6	H12	110.309
C7	C8	H14	110.812	C7	C8	H16	111.977
C8	C2	C9	103.037	C8	C7	H10	111.143
C8	C7	H13	110.619	C9	C6	H11	111.143
C9	C6	H12	110.619	H10	C7	H13	107.563
H11	C6	H12	107.563	H14	C8	H16	108.682
H15	C9	H17	108.682

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)