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	-250.647818
Energy at 298.15K	-250.662183
Nuclear repulsion energy	255.602627

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'	3503	3328	1.27
2	A'	3116	2960	67.25
3	A'	3097	2943	58.38
4	A'	3088	2934	38.11
5	A'	3049	2897	43.08
6	A'	3035	2884	31.18
7	A'	3035	2883	18.81
8	A'	1570	1492	4.22
9	A'	1563	1485	8.10
10	A'	1554	1476	2.47
11	A'	1438	1366	1.57
12	A'	1419	1348	0.42
13	A'	1367	1298	0.36
14	A'	1313	1248	6.75
15	A'	1238	1176	3.40
16	A'	1077	1023	1.73
17	A'	1038	986	4.92
18	A'	932	885	21.13
19	A'	873	829	8.57
20	A'	827	786	7.98
21	A'	712	677	159.32
22	A'	565	537	4.04
23	A'	444	422	2.16
24	A'	389	370	8.34
25	A'	242	230	6.18
26	A"	3113	2958	26.10
27	A"	3088	2934	61.85
28	A"	3047	2895	18.24
29	A"	3034	2883	31.50
30	A"	1558	1480	0.15
31	A"	1550	1473	5.56
32	A"	1527	1451	5.10
33	A"	1426	1355	1.66
34	A"	1411	1340	0.47
35	A"	1405	1335	1.74
36	A"	1335	1268	0.70
37	A"	1241	1179	11.03
38	A"	1158	1100	1.13
39	A"	1125	1069	13.95
40	A"	1100	1045	8.23
41	A"	984	935	5.50
42	A"	884	840	0.00
43	A"	830	789	0.26
44	A"	459	436	1.22
45	A"	242	230	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35499.2 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 33727.8 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/6-31G

A	B	C
0.14571	0.14380	0.08235

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	0.653	1.334	0.000
H2	0.592	2.433	0.000
H3	1.725	1.071	0.000
C4	-0.008	0.756	1.279
C5	-0.008	0.756	-1.279
C6	-0.008	-0.795	-1.239
C7	-0.008	-0.795	1.239
N8	-0.615	-1.356	0.000
H9	-1.631	-1.245	0.000
H10	0.515	1.113	2.180
H11	0.515	1.113	-2.180
H12	-1.051	1.113	1.345
H13	-1.051	1.113	-1.345
H14	1.030	-1.161	-1.286
H15	1.030	-1.161	1.286
H16	-0.544	-1.214	-2.103
H17	-0.544	-1.214	2.103

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1009	1.1042	1.5516	1.5516	2.5508	2.5508	2.9734	3.4449	2.1959	2.1959	2.1813	2.1813	2.8320	2.8320	3.5135	3.5135
H2	1.1009		1.7720	2.1933	2.1933	3.5099	3.5099	3.9764	4.2978	2.5501	2.5501	2.4999	2.4999	3.8423	3.8423	4.3604	4.3604
H3	1.1042	1.7720		2.1772	2.1772	2.8326	2.8326	3.3710	4.0778	2.4939	2.4939	3.0846	3.0846	2.6678	2.6678	3.8458	3.8458
C4	1.5516	2.1933	2.1772		2.5583	2.9575	1.5515	2.5420	2.8762	1.1019	3.5172	1.1039	2.8457	3.3661	2.1798	3.9500	2.2010
C5	1.5516	2.1933	2.1772	2.5583		1.5515	2.9575	2.5420	2.8762	3.5172	1.1019	2.8457	1.1039	2.1798	3.3661	2.2010	3.9500
C6	2.5508	3.5099	2.8326	2.9575	1.5515		2.4780	1.4889	2.0907	3.9509	2.1916	3.3768	2.1769	1.1021	2.7545	1.0990	3.4100
C7	2.5508	3.5099	2.8326	1.5515	2.9575	2.4780		1.4889	2.0907	2.1916	3.9509	2.1769	3.3768	2.7545	1.1021	3.4100	1.0990
N8	2.9734	3.9764	3.3710	2.5420	2.5420	1.4889	1.4889		1.0225	3.4823	3.4823	2.8446	2.8446	2.0969	2.0969	2.1086	2.1086
H9	3.4449	4.2978	4.0778	2.8762	2.8762	2.0907	2.0907	1.0225		3.8630	3.8630	2.7756	2.7756	2.9570	2.9570	2.3673	2.3673
H10	2.1959	2.5501	2.4939	1.1019	3.5172	3.9509	2.1916	3.4823	3.8630		4.3609	1.7751	3.8572	4.1775	2.4974	4.9882	2.5580
H11	2.1959	2.5501	2.4939	3.5172	1.1019	2.1916	3.9509	3.4823	3.8630	4.3609		3.8572	1.7751	2.4974	4.1775	2.5580	4.9882
H12	2.1813	2.4999	3.0846	1.1039	2.8457	3.3768	2.1769	2.8446	2.7756	1.7751	3.8572		2.6892	4.0520	3.0828	4.1897	2.4991
H13	2.1813	2.4999	3.0846	2.8457	1.1039	2.1769	3.3768	2.8446	2.7756	3.8572	1.7751	2.6892		3.0828	4.0520	2.4991	4.1897
H14	2.8320	3.8423	2.6678	3.3661	2.1798	1.1021	2.7545	2.0969	2.9570	4.1775	2.4974	4.0520	3.0828		2.5716	1.7742	3.7366
H15	2.8320	3.8423	2.6678	2.1798	3.3661	2.7545	1.1021	2.0969	2.9570	2.4974	4.1775	3.0828	4.0520	2.5716		3.7366	1.7742
H16	3.5135	4.3604	3.8458	3.9500	2.2010	1.0990	3.4100	2.1086	2.3673	4.9882	2.5580	4.1897	2.4991	1.7742	3.7366		4.2052
H17	3.5135	4.3604	3.8458	2.2010	3.9500	3.4100	1.0990	2.1086	2.3673	2.5580	4.9882	2.4991	4.1897	3.7366	1.7742	4.2052

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.570		C1	C4	H10	110.547
C1	C4	H12	109.299		C1	C5	C6	110.570
C1	C5	H11	110.547		C1	C5	H13	109.299
H2	C1	H3	106.948		H2	C1	C4	110.406
H2	C1	C5	110.406		H3	C1	C4	108.960
H3	C1	C5	108.960		C4	C1	C5	111.051
C4	C7	N8	113.439		C4	C7	H15	109.291
C4	C7	H17	111.128		C5	C6	N8	113.439
C5	C6	H14	109.291		C5	C6	H16	111.128
C6	C5	H11	110.214		C6	C5	H13	108.961
C6	N8	C7	112.646		C6	N8	H9	111.352
C7	C4	H10	110.214		C7	C4	H12	108.961
C7	N8	H9	111.352		N8	C6	H14	107.117
N8	C6	H16	108.190		N8	C7	H15	107.117
N8	C7	H17	108.190		H10	C4	H12	107.168
H11	C5	H13	107.168		H14	C6	H16	107.430
H15	C7	H17	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability