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	-250.594943
Energy at 298.15K	-250.609431
Nuclear repulsion energy	256.984225

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	3403	0.13
2	A'	3168	2963	64.38
3	A'	3149	2945	70.31
4	A'	3143	2940	46.65
5	A'	3107	2906	43.84
6	A'	3092	2892	33.84
7	A'	3091	2890	20.41
8	A'	1603	1499	3.99
9	A'	1595	1492	9.42
10	A'	1588	1485	2.56
11	A'	1479	1383	1.39
12	A'	1460	1365	1.05
13	A'	1405	1314	0.12
14	A'	1348	1261	7.32
15	A'	1266	1184	2.65
16	A'	1106	1034	2.46
17	A'	1066	997	7.23
18	A'	946	885	10.21
19	A'	901	843	14.02
20	A'	847	792	4.54
21	A'	711	664	180.51
22	A'	584	546	5.00
23	A'	456	427	2.73
24	A'	392	367	10.25
25	A'	244	229	6.84
26	A"	3165	2960	34.10
27	A"	3141	2937	71.99
28	A"	3102	2901	12.99
29	A"	3090	2889	28.14
30	A"	1595	1491	2.75
31	A"	1585	1482	5.84
32	A"	1575	1473	6.49
33	A"	1466	1371	1.24
34	A"	1450	1356	0.35
35	A"	1444	1350	2.06
36	A"	1367	1279	0.61
37	A"	1281	1198	14.58
38	A"	1191	1113	1.72
39	A"	1179	1103	17.23
40	A"	1127	1054	3.65
41	A"	1010	944	5.20
42	A"	909	850	0.00
43	A"	854	799	0.22
44	A"	473	443	1.08
45	A"	244	228	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36315.7 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 33962.4 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
0.14701	0.14560	0.08316

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	0.647	1.329	0.000
H2	0.581	2.422	0.000
H3	1.715	1.075	0.000
C4	-0.009	0.751	1.274
C5	-0.009	0.751	-1.274
C6	-0.009	-0.793	-1.234
C7	-0.009	-0.793	1.234
N8	-0.603	-1.341	0.000
H9	-1.613	-1.283	0.000
H10	0.513	1.106	2.170
H11	0.513	1.106	-2.170
H12	-1.046	1.108	1.343
H13	-1.046	1.108	-1.343
H14	1.023	-1.158	-1.293
H15	1.023	-1.158	1.293
H16	-0.547	-1.208	-2.090
H17	-0.547	-1.208	2.090

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0950	1.0984	1.5454	1.5454	2.5411	2.5411	2.9480	3.4539	2.1852	2.1852	2.1717	2.1717	2.8283	2.8283	3.4976	3.4976
H2	1.0950		1.7612	2.1829	2.1829	3.4943	3.4943	3.9449	4.3061	2.5385	2.5385	2.4854	2.4854	3.8320	3.8320	4.3386	4.3386
H3	1.0984	1.7612		2.1685	2.1685	2.8258	2.8258	3.3480	4.0787	2.4805	2.4805	3.0703	3.0703	2.6713	2.6713	3.8340	3.8340
C4	1.5454	2.1829	2.1685		2.5484	2.9453	1.5448	2.5203	2.8867	1.0959	3.5013	1.0981	2.8374	3.3617	2.1703	3.9303	2.1897
C5	1.5454	2.1829	2.1685	2.5484		1.5448	2.9453	2.5203	2.8867	3.5013	1.0959	2.8374	1.0981	2.1703	3.3617	2.1897	3.9303
C6	2.5411	3.4943	2.8258	2.9453	1.5448		2.4675	1.4746	2.0818	3.9324	2.1810	3.3657	2.1680	1.0964	2.7539	1.0932	3.3926
C7	2.5411	3.4943	2.8258	1.5448	2.9453	2.4675		1.4746	2.0818	2.1810	3.9324	2.1680	3.3657	2.7539	1.0964	3.3926	1.0932
N8	2.9480	3.9449	3.3480	2.5203	2.5203	1.4746	1.4746		1.0115	3.4556	3.4556	2.8276	2.8276	2.0857	2.0857	2.0950	2.0950
H9	3.4539	4.3061	4.0787	2.8867	2.8867	2.0818	2.0818	1.0115		3.8648	3.8648	2.8004	2.8004	2.9388	2.9388	2.3474	2.3474
H10	2.1852	2.5385	2.4805	1.0959	3.5013	3.9324	2.1810	3.4556	3.8648		4.3393	1.7644	3.8430	4.1686	2.4807	4.9626	2.5472
H11	2.1852	2.5385	2.4805	3.5013	1.0959	2.1810	3.9324	3.4556	3.8648	4.3393		3.8430	1.7644	2.4807	4.1686	2.5472	4.9626
H12	2.1717	2.4854	3.0703	1.0981	2.8374	3.3657	2.1680	2.8276	2.8004	1.7644	3.8430		2.6861	4.0451	3.0684	4.1714	2.4844
H13	2.1717	2.4854	3.0703	2.8374	1.0981	2.1680	3.3657	2.8276	2.8004	3.8430	1.7644	2.6861		3.0684	4.0451	2.4844	4.1714
H14	2.8283	3.8320	2.6713	3.3617	2.1703	1.0964	2.7539	2.0857	2.9388	4.1686	2.4807	4.0451	3.0684		2.5864	1.7615	3.7302
H15	2.8283	3.8320	2.6713	2.1703	3.3617	2.7539	1.0964	2.0857	2.9388	2.4807	4.1686	3.0684	4.0451	2.5864		3.7302	1.7615
H16	3.4976	4.3386	3.8340	3.9303	2.1897	1.0932	3.3926	2.0950	2.3474	4.9626	2.5472	4.1714	2.4844	1.7615	3.7302		4.1802
H17	3.4976	4.3386	3.8340	2.1897	3.9303	3.3926	1.0932	2.0950	2.3474	2.5472	4.9626	2.4844	4.1714	3.7302	1.7615	4.1802

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.633		C1	C4	H10	110.492
C1	C4	H12	109.311		C1	C5	C6	110.633
C1	C5	H11	110.492		C1	C5	H13	109.311
H2	C1	H3	106.828		H2	C1	C4	110.365
H2	C1	C5	110.365		H3	C1	C4	109.044
H3	C1	C5	109.044		C4	C1	C5	111.082
C4	C7	N8	113.145		C4	C7	H15	109.331
C4	C7	H17	111.052		C5	C6	N8	113.145
C5	C6	H14	109.331		C5	C6	H16	111.052
C6	C5	H11	110.202		C6	C5	H13	109.058
C6	N8	C7	113.577		C6	N8	H9	112.386
C7	C4	H10	110.202		C7	C4	H12	109.058
C7	N8	H9	112.386		N8	C6	H14	107.519
N8	C6	H16	108.436		N8	C7	H15	107.519
N8	C7	H17	108.436		H10	C4	H12	107.062
H11	C5	H13	107.062		H14	C6	H16	107.124
H15	C7	H17	107.124

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability