All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-250.898998
Energy at 298.15K	-250.913592
Nuclear repulsion energy	259.837441

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 CID/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'	3639	3361	0.22
2	A'	3217	2972	71.94
3	A'	3205	2960	50.42
4	A'	3198	2954	41.78
5	A'	3161	2920	42.46
6	A'	3150	2910	22.02
7	A'	3147	2907	29.03
8	A'	1610	1487	2.05
9	A'	1594	1473	9.14
10	A'	1589	1468	3.49
11	A'	1493	1379	6.98
12	A'	1479	1366	0.50
13	A'	1421	1313	0.27
14	A'	1361	1257	10.46
15	A'	1272	1175	3.77
16	A'	1115	1030	1.19
17	A'	1081	998	11.59
18	A'	978	903	15.85
19	A'	923	852	44.06
20	A'	869	803	1.79
21	A'	834	770	97.41
22	A'	586	542	2.03
23	A'	457	423	1.11
24	A'	412	381	6.35
25	A'	255	236	4.99
26	A"	3214	2969	33.26
27	A"	3196	2953	70.36
28	A"	3156	2916	16.22
29	A"	3145	2905	25.50
30	A"	1594	1473	7.38
31	A"	1590	1469	3.60
32	A"	1576	1456	8.59
33	A"	1479	1367	0.28
34	A"	1466	1354	2.21
35	A"	1435	1326	1.28
36	A"	1376	1271	0.68
37	A"	1297	1198	14.90
38	A"	1221	1128	17.25
39	A"	1185	1095	1.27
40	A"	1128	1042	2.89
41	A"	1008	931	4.97
42	A"	933	862	0.00
43	A"	859	794	0.10
44	A"	477	440	0.90
45	A"	252	233	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36817.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 34008.0 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 CID/6-31G*

A	B	C
0.15137	0.14812	0.08532

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.317	0.000
H2	0.579	2.405	0.000
H3	1.705	1.066	0.000
C4	-0.008	0.741	1.256
C5	-0.008	0.741	-1.256
C6	-0.008	-0.786	-1.208
C7	-0.008	-0.786	1.208
N8	-0.608	-1.338	0.000
H9	-1.598	-1.133	0.000
H10	0.507	1.090	2.152
H11	0.507	1.090	-2.152
H12	-1.039	1.096	1.326
H13	-1.039	1.096	-1.326
H14	1.020	-1.150	-1.258
H15	1.020	-1.150	1.258
H16	-0.530	-1.201	-2.070
H17	-0.530	-1.201	2.070

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0900	1.0928	1.5269	1.5269	2.5111	2.5111	2.9344	3.3198	2.1677	2.1677	2.1529	2.1529	2.7952	2.7952	3.4635	3.4635
H2	1.0900		1.7501	2.1660	2.1660	3.4624	3.4624	3.9266	4.1542	2.5229	2.5229	2.4680	2.4680	3.7972	3.7972	4.3029	4.3029
H3	1.0928	1.7501		2.1492	2.1492	2.7977	2.7977	3.3363	3.9687	2.4628	2.4628	3.0487	3.0487	2.6391	2.6391	3.7971	3.7971
C4	1.5269	2.1660	2.1492		2.5111	2.8984	1.5275	2.5013	2.7596	1.0910	3.4635	1.0930	2.8029	3.3094	2.1523	3.8858	2.1688
C5	1.5269	2.1660	2.1492	2.5111		1.5275	2.8984	2.5013	2.7596	3.4635	1.0910	2.8029	1.0930	2.1523	3.3094	2.1688	3.8858
C6	2.5111	3.4624	2.7977	2.8984	1.5275		2.4162	1.4572	2.0268	3.8822	2.1620	3.3211	2.1494	1.0919	2.6968	1.0891	3.3449
C7	2.5111	3.4624	2.7977	1.5275	2.8984	2.4162		1.4572	2.0268	2.1620	3.8822	2.1494	3.3211	2.6968	1.0919	3.3449	1.0891
N8	2.9344	3.9266	3.3363	2.5013	2.5013	1.4572	1.4572		1.0113	3.4301	3.4301	2.8053	2.8053	2.0661	2.0661	2.0759	2.0759
H9	3.3198	4.1542	3.9687	2.7596	2.7596	2.0268	2.0268	1.0113		3.7419	3.7419	2.6535	2.6535	2.9049	2.9049	2.3304	2.3304
H10	2.1677	2.5229	2.4628	1.0910	3.4635	3.8822	2.1620	3.4301	3.7419		4.3031	1.7529	3.8064	4.1118	2.4653	4.9133	2.5154
H11	2.1677	2.5229	2.4628	3.4635	1.0910	2.1620	3.8822	3.4301	3.7419	4.3031		3.8064	1.7529	2.4653	4.1118	2.5154	4.9133
H12	2.1529	2.4680	3.0487	1.0930	2.8029	3.3211	2.1494	2.8053	2.6535	1.7529	3.8064		2.6529	3.9960	3.0482	4.1316	2.4673
H13	2.1529	2.4680	3.0487	2.8029	1.0930	2.1494	3.3211	2.8053	2.6535	3.8064	1.7529	2.6529		3.0482	3.9960	2.4673	4.1316
H14	2.7952	3.7972	2.6391	3.3094	2.1523	1.0919	2.6968	2.0661	2.9049	4.1118	2.4653	3.9960	3.0482		2.5166	1.7499	3.6716
H15	2.7952	3.7972	2.6391	2.1523	3.3094	2.6968	1.0919	2.0661	2.9049	2.4653	4.1118	3.0482	3.9960	2.5166		3.6716	1.7499
H16	3.4635	4.3029	3.7971	3.8858	2.1688	1.0891	3.3449	2.0759	2.3304	4.9133	2.5154	4.1316	2.4673	1.7499	3.6716		4.1397
H17	3.4635	4.3029	3.7971	2.1688	3.8858	3.3449	1.0891	2.0759	2.3304	2.5154	4.9133	2.4673	4.1316	3.6716	1.7499	4.1397

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.595		C1	C4	H10	110.698
C1	C4	H12	109.409		C1	C5	C6	110.595
C1	C5	H11	110.698		C1	C5	H13	109.409
H2	C1	H3	106.607		H2	C1	C4	110.616
H2	C1	C5	110.616		H3	C1	C4	109.131
H3	C1	C5	109.131		C4	C1	C5	110.635
C4	C7	N8	113.843		C4	C7	H15	109.376
C4	C7	H17	110.848		C5	C6	N8	113.843
C5	C6	H14	109.376		C5	C6	H16	110.848
C6	C5	H11	110.198		C6	C5	H13	109.086
C6	N8	C7	111.999		C6	N8	H9	109.043
C7	C4	H10	110.198		C7	C4	H12	109.086
C7	N8	H9	109.043		N8	C6	H14	107.421
N8	C6	H16	108.352		N8	C7	H15	107.421
N8	C7	H17	108.352		H10	C4	H12	106.763
H11	C5	H13	106.763		H14	C6	H16	106.705
H15	C7	H17	106.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability