All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-251.134877
Energy at 298.15K	-251.149304
Nuclear repulsion energy	259.444299

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/6-31+G**

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'	3575	3358	0.24
2	A'	3175	2982	62.98
3	A'	3165	2973	41.65
4	A'	3155	2963	35.22
5	A'	3103	2914	42.51
6	A'	3098	2910	24.50
7	A'	3096	2908	27.68
8	A'	1542	1448	2.43
9	A'	1528	1435	11.44
10	A'	1524	1431	2.95
11	A'	1427	1340	6.65
12	A'	1415	1329	1.42
13	A'	1366	1283	0.27
14	A'	1309	1229	7.59
15	A'	1218	1144	2.07
16	A'	1076	1011	2.29
17	A'	1046	982	7.13
18	A'	943	885	6.31
19	A'	885	832	34.36
20	A'	844	793	0.53
21	A'	781	733	115.45
22	A'	564	529	3.68
23	A'	440	413	1.00
24	A'	402	378	6.34
25	A'	246	231	5.50
26	A"	3174	2981	24.22
27	A"	3156	2964	57.63
28	A"	3101	2913	18.59
29	A"	3094	2906	44.00
30	A"	1526	1433	5.83
31	A"	1524	1431	0.51
32	A"	1500	1409	12.93
33	A"	1415	1329	0.38
34	A"	1403	1318	1.08
35	A"	1377	1293	1.02
36	A"	1325	1245	0.55
37	A"	1247	1171	14.36
38	A"	1171	1100	15.11
39	A"	1141	1072	1.57
40	A"	1096	1030	4.18
41	A"	971	912	4.47
42	A"	905	850	0.01
43	A"	828	777	0.16
44	A"	458	430	1.15
45	A"	248	233	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35789.9 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 33613.8 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/6-31+G**

A	B	C
0.15102	0.14764	0.08514

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	1.314	0.000
H2	0.600	2.404	0.000
H3	1.711	1.045	0.000
C4	-0.010	0.744	1.255
C5	-0.010	0.744	-1.255
C6	-0.010	-0.783	-1.212
C7	-0.010	-0.783	1.212
N8	-0.609	-1.343	0.000
H9	-1.609	-1.158	0.000
H10	0.503	1.094	2.154
H11	0.503	1.094	-2.154
H12	-1.043	1.099	1.315
H13	-1.043	1.099	-1.315
H14	1.022	-1.146	-1.258
H15	1.022	-1.146	1.258
H16	-0.533	-1.198	-2.074
H17	-0.533	-1.198	2.074

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0914	1.0947	1.5272	1.5272	2.5100	2.5100	2.9400	3.3474	2.1699	2.1699	2.1543	2.1543	2.7875	2.7875	3.4652	3.4652
H2	1.0914		1.7551	2.1678	2.1678	3.4639	3.4639	3.9375	4.1906	2.5226	2.5226	2.4762	2.4762	3.7896	3.7896	4.3079	4.3079
H3	1.0947	1.7551		2.1503	2.1503	2.7876	2.7876	3.3296	3.9835	2.4696	2.4696	3.0523	3.0523	2.6185	2.6185	3.7904	3.7904
C4	1.5272	2.1678	2.1503		2.5093	2.9013	1.5283	2.5084	2.7836	1.0927	3.4645	1.0945	2.7926	3.3090	2.1534	3.8892	2.1721
C5	1.5272	2.1678	2.1503	2.5093		1.5283	2.9013	2.5084	2.7836	3.4645	1.0927	2.7926	1.0945	2.1534	3.3090	2.1721	3.8892
C6	2.5100	3.4639	2.7876	2.9013	1.5283		2.4237	1.4635	2.0410	3.8880	2.1623	3.3165	2.1502	1.0942	2.7008	1.0906	3.3530
C7	2.5100	3.4639	2.7876	1.5283	2.9013	2.4237		1.4635	2.0410	2.1623	3.8880	2.1502	3.3165	2.7008	1.0942	3.3530	1.0906
N8	2.9400	3.9375	3.3296	2.5084	2.5084	1.4635	1.4635		1.0164	3.4378	3.4378	2.8079	2.8079	2.0692	2.0692	2.0804	2.0804
H9	3.3474	4.1906	3.9835	2.7836	2.7836	2.0410	2.0410	1.0164		3.7643	3.7643	2.6726	2.6726	2.9157	2.9157	2.3365	2.3365
H10	2.1699	2.5226	2.4696	1.0927	3.4645	3.8880	2.1623	3.4378	3.7643		4.3076	1.7592	3.7982	4.1142	2.4679	4.9196	2.5170
H11	2.1699	2.5226	2.4696	3.4645	1.0927	2.1623	3.8880	3.4378	3.7643	4.3076		3.7982	1.7592	2.4679	4.1142	2.5170	4.9196
H12	2.1543	2.4762	3.0523	1.0945	2.7926	3.3165	2.1502	2.8079	2.6726	1.7592	3.7982		2.6306	3.9907	3.0510	4.1260	2.4724
H13	2.1543	2.4762	3.0523	2.7926	1.0945	2.1502	3.3165	2.8079	2.6726	3.7982	1.7592	2.6306		3.0510	3.9907	2.4724	4.1260
H14	2.7875	3.7896	2.6185	3.3090	2.1534	1.0942	2.7008	2.0692	2.9157	4.1142	2.4679	3.9907	3.0510		2.5155	1.7571	3.6771
H15	2.7875	3.7896	2.6185	2.1534	3.3090	2.7008	1.0942	2.0692	2.9157	2.4679	4.1142	3.0510	3.9907	2.5155		3.6771	1.7571
H16	3.4652	4.3079	3.7904	3.8892	2.1721	1.0906	3.3530	2.0804	2.3365	4.9196	2.5170	4.1260	2.4724	1.7571	3.6771		4.1479
H17	3.4652	4.3079	3.7904	2.1721	3.8892	3.3530	1.0906	2.0804	2.3365	2.5170	4.9196	2.4724	4.1260	3.6771	1.7571	4.1479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.460		C1	C4	H10	110.740
C1	C4	H12	109.400		C1	C5	C6	110.460
C1	C5	H11	110.740		C1	C5	H13	109.400
H2	C1	H3	106.804		H2	C1	C4	110.655
H2	C1	C5	110.655		H3	C1	C4	109.080
H3	C1	C5	109.080		C4	C1	C5	110.473
C4	C7	N8	113.930		C4	C7	H15	109.276
C4	C7	H17	110.968		C5	C6	N8	113.930
C5	C6	H14	109.276		C5	C6	H16	110.968
C6	C5	H11	110.067		C6	C5	H13	109.010
C6	N8	C7	111.797		C6	N8	H9	109.450
C7	C4	H10	110.067		C7	C4	H12	109.010
C7	N8	H9	109.450		N8	C6	H14	107.111
N8	C6	H16	108.197		N8	C7	H15	107.111
N8	C7	H17	108.197		H10	C4	H12	107.086
H11	C5	H13	107.086		H14	C6	H16	107.070
H15	C7	H17	107.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability