All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-247.522077
Energy at 298.15K	-247.536233
Nuclear repulsion energy	253.355857

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A'	3637	3233	15.25
2	A'	3520	3129	11.95
3	A'	3512	3122	3.87
4	A'	3509	3119	0.37
5	A'	3402	3024	4.82
6	A'	3398	3020	3.37
7	A'	3394	3017	9.32
8	A'	1727	1535	0.03
9	A'	1710	1520	0.80
10	A'	1698	1510	0.93
11	A'	1561	1388	0.56
12	A'	1552	1379	12.13
13	A'	1461	1298	6.23
14	A'	1418	1261	6.87
15	A'	1346	1196	5.08
16	A'	1161	1032	1.25
17	A'	1110	987	7.72
18	A'	1082	962	21.38
19	A'	954	848	12.08
20	A'	920	818	10.05
21	A'	873	776	13.11
22	A'	587	522	0.65
23	A'	466	415	0.86
24	A'	383	340	4.13
25	A'	243	216	3.74
26	A"	3515	3125	0.38
27	A"	3508	3118	3.45
28	A"	3399	3021	7.14
29	A"	3393	3016	6.22
30	A"	1714	1523	0.31
31	A"	1697	1509	0.01
32	A"	1653	1470	2.68
33	A"	1571	1397	1.20
34	A"	1537	1366	7.49
35	A"	1493	1327	1.82
36	A"	1431	1272	1.12
37	A"	1331	1183	1.82
38	A"	1248	1109	2.52
39	A"	1232	1095	1.27
40	A"	1178	1047	0.87
41	A"	1042	927	4.04
42	A"	975	866	0.07
43	A"	892	793	0.10
44	A"	474	421	1.63
45	A"	232	207	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39069.0 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 34728.5 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=FULL/STO-3G

A	B	C
0.14501	0.13931	0.08114

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.349	0.000
H2	0.596	2.453	0.000
H3	1.746	1.087	0.000
C4	-0.003	0.762	1.281
C5	-0.003	0.762	-1.281
C6	-0.003	-0.806	-1.234
C7	-0.003	-0.806	1.234
N8	-0.662	-1.402	0.000
H9	-1.639	-0.986	0.000
H10	0.529	1.105	2.187
H11	0.529	1.105	-2.187
H12	-1.047	1.125	1.348
H13	-1.047	1.125	-1.348
H14	1.042	-1.174	-1.264
H15	1.042	-1.174	1.264
H16	-0.532	-1.208	-2.122
H17	-0.532	-1.208	2.122

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1064	1.1066	1.5618	1.5618	2.5734	2.5734	3.0570	3.2845	2.2057	2.2057	2.1952	2.1952	2.8467	2.8467	3.5339	3.5339
H2	1.1064		1.7855	2.2041	2.2041	3.5360	3.5360	4.0551	4.1013	2.5706	2.5706	2.5058	2.5058	3.8672	3.8672	4.3791	4.3791
H3	1.1066	1.7855		2.1924	2.1924	2.8582	2.8582	3.4635	3.9695	2.5032	2.5032	3.1017	3.1017	2.6851	2.6851	3.8679	3.8679
C4	1.5618	2.2041	2.1924		2.5610	2.9634	1.5689	2.5994	2.7147	1.1062	3.5253	1.1070	2.8514	3.3642	2.2007	3.9671	2.2063
C5	1.5618	2.2041	2.1924	2.5610		1.5689	2.9634	2.5994	2.7147	3.5253	1.1062	2.8514	1.1070	2.2007	3.3642	2.2063	3.9671
C6	2.5734	3.5360	2.8582	2.9634	1.5689		2.4679	1.5203	2.0565	3.9548	2.2008	3.3891	2.1982	1.1088	2.7329	1.1089	3.4212
C7	2.5734	3.5360	2.8582	1.5689	2.9634	2.4679		1.5203	2.0565	2.2008	3.9548	2.1982	3.3891	2.7329	1.1088	3.4212	1.1089
N8	3.0570	4.0551	3.4635	2.5994	2.5994	1.5203	1.5203		1.0619	3.5337	3.5337	2.8902	2.8902	2.1336	2.1336	2.1350	2.1350
H9	3.2845	4.1013	3.9695	2.7147	2.7147	2.0565	2.0565	1.0619		3.7223	3.7223	2.5739	2.5739	2.9697	2.9697	2.4037	2.4037
H10	2.2057	2.5706	2.5032	1.1062	3.5253	3.9548	2.2008	3.5337	3.7223		4.3749	1.7859	3.8711	4.1677	2.5118	5.0046	2.5450
H11	2.2057	2.5706	2.5032	3.5253	1.1062	2.2008	3.9548	3.5337	3.7223	4.3749		3.8711	1.7859	2.5118	4.1677	2.5450	5.0046
H12	2.1952	2.5058	3.1017	1.1070	2.8514	3.3891	2.1982	2.8902	2.5739	1.7859	3.8711		2.6962	4.0590	3.1079	4.2132	2.5114
H13	2.1952	2.5058	3.1017	2.8514	1.1070	2.1982	3.3891	2.8902	2.5739	3.8711	1.7859	2.6962		3.1079	4.0590	2.5114	4.2132
H14	2.8467	3.8672	2.6851	3.3642	2.2007	1.1088	2.7329	2.1336	2.9697	4.1677	2.5118	4.0590	3.1079		2.5282	1.7929	3.7343
H15	2.8467	3.8672	2.6851	2.2007	3.3642	2.7329	1.1088	2.1336	2.9697	2.5118	4.1677	3.1079	4.0590	2.5282		3.7343	1.7929
H16	3.5339	4.3791	3.8679	3.9671	2.2063	1.1089	3.4212	2.1350	2.4037	5.0046	2.5450	4.2132	2.5114	1.7929	3.7343		4.2444
H17	3.5339	4.3791	3.8679	2.2063	3.9671	3.4212	1.1089	2.1350	2.4037	2.5450	5.0046	2.5114	4.2132	3.7343	1.7929	4.2444

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.572		C1	C4	H10	110.359
C1	C4	H12	109.502		C1	C5	C6	110.572
C1	C5	H11	110.359		C1	C5	H13	109.502
H2	C1	H3	107.573		H2	C1	C4	110.224
H2	C1	C5	110.224		H3	C1	C4	109.311
H3	C1	C5	109.311		C4	C1	C5	110.149
C4	C7	N8	114.580		C4	C7	H15	109.346
C4	C7	H17	109.772		C5	C6	N8	114.580
C5	C6	H14	109.346		C5	C6	H16	109.772
C6	C5	H11	109.498		C6	C5	H13	109.253
C6	N8	C7	108.519		C6	N8	H9	104.167
C7	C4	H10	109.498		C7	C4	H12	109.253
C7	N8	H9	104.167		N8	C6	H14	107.460
N8	C6	H16	107.567		N8	C7	H15	107.460
N8	C7	H17	107.567		H10	C4	H12	107.598
H11	C5	H13	107.598		H14	C6	H16	107.891
H15	C7	H17	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability