All results from a given calculation for C₅H₁₁N (Piperidine)

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-251.122799
Energy at 298.15K	-251.137265
Nuclear repulsion energy	259.679844

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/6-31G**

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'	3567	3333	0.43
2	A'	3183	2975	78.30
3	A'	3176	2968	25.70
4	A'	3168	2960	24.56
5	A'	3114	2910	38.30
6	A'	3112	2907	22.54
7	A'	3109	2905	25.86
8	A'	1558	1456	1.91
9	A'	1544	1442	9.98
10	A'	1539	1438	1.35
11	A'	1438	1344	5.74
12	A'	1427	1333	0.59
13	A'	1376	1286	0.21
14	A'	1321	1234	10.01
15	A'	1231	1150	4.05
16	A'	1084	1013	0.50
17	A'	1050	981	9.38
18	A'	958	895	16.55
19	A'	892	833	38.11
20	A'	850	794	0.90
21	A'	808	755	91.43
22	A'	564	527	2.54
23	A'	442	413	0.95
24	A'	408	382	5.48
25	A'	250	234	4.69
26	A"	3181	2972	16.13
27	A"	3168	2961	56.83
28	A"	3111	2907	16.28
29	A"	3107	2903	37.32
30	A"	1538	1437	3.74
31	A"	1538	1437	0.43
32	A"	1511	1411	10.07
33	A"	1426	1333	0.51
34	A"	1414	1321	2.65
35	A"	1386	1295	1.07
36	A"	1337	1249	0.62
37	A"	1253	1171	11.86
38	A"	1176	1099	15.31
39	A"	1147	1072	1.65
40	A"	1101	1028	3.61
41	A"	976	912	4.81
42	A"	910	850	0.01
43	A"	831	777	0.08
44	A"	459	429	0.95
45	A"	250	233	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35992.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 33631.3 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/6-31G**

A	B	C
0.15144	0.14775	0.08535

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	1.313	0.000
H2	0.600	2.403	0.000
H3	1.709	1.044	0.000
C4	-0.008	0.743	1.254
C5	-0.008	0.743	-1.254
C6	-0.008	-0.785	-1.207
C7	-0.008	-0.785	1.207
N8	-0.617	-1.344	0.000
H9	-1.605	-1.102	0.000
H10	0.502	1.093	2.153
H11	0.502	1.093	-2.153
H12	-1.042	1.096	1.315
H13	-1.042	1.096	-1.315
H14	1.024	-1.145	-1.244
H15	1.024	-1.145	1.244
H16	-0.522	-1.200	-2.075
H17	-0.522	-1.200	2.075

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0907	1.0937	1.5265	1.5265	2.5080	2.5080	2.9431	3.3035	2.1696	2.1696	2.1527	2.1527	2.7804	2.7804	3.4629	3.4629
H2	1.0907		1.7537	2.1677	2.1677	3.4623	3.4623	3.9393	4.1408	2.5223	2.5223	2.4764	2.4764	3.7834	3.7834	4.3063	4.3063
H3	1.0937	1.7537		2.1476	2.1476	2.7840	2.7840	3.3337	3.9482	2.4689	2.4689	3.0491	3.0491	2.6096	2.6096	3.7840	3.7840
C4	1.5265	2.1677	2.1476		2.5084	2.8968	1.5279	2.5093	2.7433	1.0918	3.4634	1.0937	2.7918	3.2967	2.1511	3.8884	2.1706
C5	1.5265	2.1677	2.1476	2.5084		1.5279	2.8968	2.5093	2.7433	3.4634	1.0918	2.7918	1.0937	2.1511	3.2967	2.1706	3.8884
C6	2.5080	3.4623	2.7840	2.8968	1.5279		2.4146	1.4633	2.0269	3.8835	2.1638	3.3115	2.1482	1.0935	2.6840	1.0904	3.3479
C7	2.5080	3.4623	2.7840	1.5279	2.8968	2.4146		1.4633	2.0269	2.1638	3.8835	2.1482	3.3115	2.6840	1.0935	3.3479	1.0904
N8	2.9431	3.9393	3.3337	2.5093	2.5093	1.4633	1.4633		1.0167	3.4393	3.4393	2.8035	2.8035	2.0689	2.0689	2.0818	2.0818
H9	3.3035	4.1408	3.9482	2.7433	2.7433	2.0269	2.0269	1.0167		3.7279	3.7279	2.6224	2.6224	2.9085	2.9085	2.3424	2.3424
H10	2.1696	2.5223	2.4689	1.0918	3.4634	3.8835	2.1638	3.4393	3.7279		4.3068	1.7567	3.7966	4.1017	2.4714	4.9179	2.5129
H11	2.1696	2.5223	2.4689	3.4634	1.0918	2.1638	3.8835	3.4393	3.7279	4.3068		3.7966	1.7567	2.4714	4.1017	2.5129	4.9179
H12	2.1527	2.4764	3.0491	1.0937	2.7918	3.3115	2.1482	2.8035	2.6224	1.7567	3.7966		2.6304	3.9793	3.0479	4.1270	2.4733
H13	2.1527	2.4764	3.0491	2.7918	1.0937	2.1482	3.3115	2.8035	2.6224	3.7966	1.7567	2.6304		3.0479	3.9793	2.4733	4.1270
H14	2.7804	3.7834	2.6096	3.2967	2.1511	1.0935	2.6840	2.0689	2.9085	4.1017	2.4714	3.9793	3.0479		2.4882	1.7555	3.6615
H15	2.7804	3.7834	2.6096	2.1511	3.2967	2.6840	1.0935	2.0689	2.9085	2.4714	4.1017	3.0479	3.9793	2.4882		3.6615	1.7555
H16	3.4629	4.3063	3.7840	3.8884	2.1706	1.0904	3.3479	2.0818	2.3424	4.9179	2.5129	4.1270	2.4733	1.7555	3.6615		4.1494
H17	3.4629	4.3063	3.7840	2.1706	3.8884	3.3479	1.0904	2.0818	2.3424	2.5129	4.9179	2.4733	4.1270	3.6615	1.7555	4.1494

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.392		C1	C4	H10	110.824
C1	C4	H12	109.373		C1	C5	C6	110.392
C1	C5	H11	110.824		C1	C5	H13	109.373
H2	C1	H3	106.801		H2	C1	C4	110.743
H2	C1	C5	110.743		H3	C1	C4	108.977
H3	C1	C5	108.977		C4	C1	C5	110.497
C4	C7	N8	114.026		C4	C7	H15	109.164
C4	C7	H17	110.885		C5	C6	N8	114.026
C5	C6	H14	109.164		C5	C6	H16	110.885
C6	C5	H11	110.258		C6	C5	H13	108.927
C6	N8	C7	111.189		C6	N8	H9	108.281
C7	C4	H10	110.258		C7	C4	H12	108.927
C7	N8	H9	108.281		N8	C6	H14	107.141
N8	C6	H16	108.331		N8	C7	H15	107.141
N8	C7	H17	108.331		H10	C4	H12	106.982
H11	C5	H13	106.982		H14	C6	H16	106.998
H15	C7	H17	106.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability