All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-251.285088
Energy at 298.15K	-251.299548
Nuclear repulsion energy	260.368755

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(2df,p)

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'	3565	3351	0.13
2	A'	3166	2976	64.04
3	A'	3159	2969	17.27
4	A'	3151	2962	14.86
5	A'	3099	2913	18.75
6	A'	3098	2912	26.84
7	A'	3095	2909	20.29
8	A'	1538	1445	2.51
9	A'	1521	1430	10.02
10	A'	1519	1427	3.39
11	A'	1420	1335	3.33
12	A'	1410	1326	1.45
13	A'	1367	1285	0.02
14	A'	1312	1233	8.86
15	A'	1214	1141	3.30
16	A'	1082	1017	0.78
17	A'	1046	983	8.28
18	A'	955	898	8.60
19	A'	889	836	38.48
20	A'	851	800	0.12
21	A'	800	752	91.22
22	A'	560	527	1.39
23	A'	437	411	0.99
24	A'	410	385	5.05
25	A'	252	237	4.51
26	A"	3162	2972	6.57
27	A"	3152	2963	48.63
28	A"	3097	2911	10.74
29	A"	3094	2908	37.75
30	A"	1519	1428	5.23
31	A"	1516	1425	0.02
32	A"	1495	1405	9.77
33	A"	1408	1324	0.01
34	A"	1397	1313	2.07
35	A"	1370	1287	0.98
36	A"	1328	1248	0.41
37	A"	1248	1173	14.47
38	A"	1177	1106	13.06
39	A"	1144	1075	1.59
40	A"	1098	1032	3.36
41	A"	970	912	4.92
42	A"	912	857	0.20
43	A"	828	778	0.05
44	A"	457	430	0.87
45	A"	249	234	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35768.3 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 33618.6 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(2df,p)

A	B	C
0.15244	0.14850	0.08607

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	1.302	0.000
H2	0.630	2.393	0.000
H3	1.715	1.013	0.000
C4	-0.010	0.742	1.248
C5	-0.010	0.742	-1.248
C6	-0.010	-0.782	-1.201
C7	-0.010	-0.782	1.201
N8	-0.624	-1.335	0.000
H9	-1.609	-1.091	0.000
H10	0.495	1.092	2.151
H11	0.495	1.092	-2.151
H12	-1.043	1.098	1.298
H13	-1.043	1.098	-1.298
H14	1.022	-1.142	-1.234
H15	1.022	-1.142	1.234
H16	-0.520	-1.198	-2.072
H17	-0.520	-1.198	2.072

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0911	1.0938	1.5236	1.5236	2.4973	2.4973	2.9331	3.2981	2.1679	2.1679	2.1518	2.1518	2.7617	2.7617	3.4544	3.4544
H2	1.0911		1.7552	2.1662	2.1662	3.4544	3.4544	3.9330	4.1414	2.5177	2.5177	2.4827	2.4827	3.7644	3.7644	4.3017	4.3017
H3	1.0938	1.7552		2.1468	2.1468	2.7646	2.7646	3.3145	3.9343	2.4745	2.4745	3.0501	3.0501	2.5782	2.5782	3.7650	3.7650
C4	1.5236	2.1662	2.1468		2.4967	2.8851	1.5253	2.5000	2.7342	1.0922	3.4548	1.0938	2.7713	3.2828	2.1488	3.8788	2.1680
C5	1.5236	2.1662	2.1468	2.4967		1.5253	2.8851	2.5000	2.7342	3.4548	1.0922	2.7713	1.0938	2.1488	3.2828	2.1680	3.8788
C6	2.4973	3.4544	2.7646	2.8851	1.5253		2.4021	1.4577	2.0235	3.8738	2.1612	3.2938	2.1473	1.0939	2.6689	1.0911	3.3382
C7	2.4973	3.4544	2.7646	1.5253	2.8851	2.4021		1.4577	2.0235	2.1612	3.8738	2.1473	3.2938	2.6689	1.0939	3.3382	1.0911
N8	2.9331	3.9330	3.3145	2.5000	2.5000	1.4577	1.4577		1.0147	3.4308	3.4308	2.7890	2.7890	2.0663	2.0663	2.0789	2.0789
H9	3.2981	4.1414	3.9343	2.7342	2.7342	2.0235	2.0235	1.0147		3.7177	3.7177	2.6070	2.6070	2.9067	2.9067	2.3430	2.3430
H10	2.1679	2.5177	2.4745	1.0922	3.4548	3.8738	2.1612	3.4308	3.7177		4.3027	1.7591	3.7773	4.0898	2.4721	4.9098	2.5055
H11	2.1679	2.5177	2.4745	3.4548	1.0922	2.1612	3.8738	3.4308	3.7177	4.3027		3.7773	1.7591	2.4721	4.0898	2.5055	4.9098
H12	2.1518	2.4827	3.0501	1.0938	2.7713	3.2938	2.1473	2.7890	2.6070	1.7591	3.7773		2.5969	3.9617	3.0476	4.1109	2.4778
H13	2.1518	2.4827	3.0501	2.7713	1.0938	2.1473	3.2938	2.7890	2.6070	3.7773	1.7591	2.5969		3.0476	3.9617	2.4778	4.1109
H14	2.7617	3.7644	2.5782	3.2828	2.1488	1.0939	2.6689	2.0663	2.9067	4.0898	2.4721	3.9617	3.0476		2.4671	1.7562	3.6479
H15	2.7617	3.7644	2.5782	2.1488	3.2828	2.6689	1.0939	2.0663	2.9067	2.4721	4.0898	3.0476	3.9617	2.4671		3.6479	1.7562
H16	3.4544	4.3017	3.7650	3.8788	2.1680	1.0911	3.3382	2.0789	2.3430	4.9098	2.5055	4.1109	2.4778	1.7562	3.6479		4.1435
H17	3.4544	4.3017	3.7650	2.1680	3.8788	3.3382	1.0911	2.0789	2.3430	2.5055	4.9098	2.4778	4.1109	3.6479	1.7562	4.1435

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	109.990		C1	C4	H10	110.866
C1	C4	H12	109.503		C1	C5	C6	109.990
C1	C5	H11	110.866		C1	C5	H13	109.503
H2	C1	H3	106.904		H2	C1	C4	110.800
H2	C1	C5	110.800		H3	C1	C4	109.110
H3	C1	C5	109.110		C4	C1	C5	110.038
C4	C7	N8	113.857		C4	C7	H15	109.142
C4	C7	H17	110.829		C5	C6	N8	113.857
C5	C6	H14	109.142		C5	C6	H16	110.829
C6	C5	H11	110.217		C6	C5	H13	109.035
C6	N8	C7	110.962		C6	N8	H9	108.530
C7	C4	H10	110.217		C7	C4	H12	109.035
C7	N8	H9	108.530		N8	C6	H14	107.298
N8	C6	H16	108.449		N8	C7	H15	107.298
N8	C7	H17	108.449		H10	C4	H12	107.168
H11	C5	H13	107.168		H14	C6	H16	106.985
H15	C7	H17	106.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability