All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at MP2/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.136036
Energy at 298.15K	-251.150362
Nuclear repulsion energy	257.812749

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/aug-cc-pVDZ

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'	3493	3349	0.53
2	A'	3118	2990	58.81
3	A'	3109	2982	39.84
4	A'	3100	2973	37.28
5	A'	3047	2922	45.03
6	A'	3042	2917	25.05
7	A'	3039	2915	20.55
8	A'	1489	1428	2.13
9	A'	1472	1412	10.00
10	A'	1469	1408	3.26
11	A'	1380	1324	4.13
12	A'	1367	1311	2.66
13	A'	1329	1274	0.15
14	A'	1274	1222	6.95
15	A'	1186	1137	2.26
16	A'	1054	1011	1.73
17	A'	1022	981	7.10
18	A'	926	888	5.32
19	A'	865	830	35.21
20	A'	828	794	0.20
21	A'	774	742	83.35
22	A'	545	523	2.39
23	A'	429	411	0.80
24	A'	394	378	5.21
25	A'	242	232	4.67
26	A"	3117	2989	26.74
27	A"	3101	2974	62.03
28	A"	3045	2920	12.09
29	A"	3038	2914	42.75
30	A"	1477	1417	5.89
31	A"	1469	1409	2.66
32	A"	1455	1395	6.13
33	A"	1366	1310	0.28
34	A"	1355	1299	1.46
35	A"	1330	1276	0.97
36	A"	1290	1237	0.73
37	A"	1212	1162	14.10
38	A"	1145	1098	12.57
39	A"	1111	1065	1.78
40	A"	1066	1023	4.71
41	A"	942	904	3.67
42	A"	890	853	0.03
43	A"	802	769	0.16
44	A"	447	429	0.93
45	A"	240	231	0.08

Unscaled Zero Point Vibrational Energy (zpe) 34946.0 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 33513.2 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/aug-cc-pVDZ

A	B	C
0.14942	0.14571	0.08432

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.661	1.317	0.000
H2	0.622	2.420	0.000
H3	1.730	1.032	0.000
C4	-0.010	0.749	1.260
C5	-0.010	0.749	-1.260
C6	-0.010	-0.788	-1.215
C7	-0.010	-0.788	1.215
N8	-0.622	-1.352	0.000
H9	-1.619	-1.118	0.000
H10	0.507	1.099	2.171
H11	0.507	1.099	-2.171
H12	-1.055	1.109	1.317
H13	-1.055	1.109	-1.317
H14	1.033	-1.153	-1.253
H15	1.033	-1.153	1.253
H16	-0.532	-1.207	-2.091
H17	-0.532	-1.207	2.091

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1030	1.1064	1.5366	1.5366	2.5217	2.5217	2.9617	3.3357	2.1873	2.1873	2.1727	2.1727	2.7948	2.7948	3.4885	3.4885
H2	1.1030		1.7754	2.1862	2.1862	3.4879	3.4879	3.9718	4.1877	2.5435	2.5435	2.5027	2.5027	3.8082	3.8082	4.3429	4.3429
H3	1.1064	1.7754		2.1669	2.1669	2.7958	2.7958	3.3491	3.9794	2.4927	2.4927	3.0811	3.0811	2.6133	2.6133	3.8084	3.8084
C4	1.5366	2.1862	2.1669		2.5202	2.9137	1.5374	2.5252	2.7678	1.1043	3.4874	1.1063	2.8041	3.3196	2.1693	3.9153	2.1886
C5	1.5366	2.1862	2.1669	2.5202		1.5374	2.9137	2.5252	2.7678	3.4874	1.1043	2.8041	1.1063	2.1693	3.3196	2.1886	3.9153
C6	2.5217	3.4879	2.7958	2.9137	1.5374		2.4307	1.4731	2.0430	3.9110	2.1776	3.3323	2.1680	1.1059	2.7042	1.1024	3.3735
C7	2.5217	3.4879	2.7958	1.5374	2.9137	2.4307		1.4731	2.0430	2.1776	3.9110	2.1680	3.3323	2.7042	1.1059	3.3735	1.1024
N8	2.9617	3.9718	3.3491	2.5252	2.5252	1.4731	1.4731		1.0236	3.4637	3.4637	2.8249	2.8249	2.0854	2.0854	2.0979	2.0979
H9	3.3357	4.1877	3.9794	2.7678	2.7678	2.0430	2.0430	1.0236		3.7612	3.7612	2.6484	2.6484	2.9330	2.9330	2.3581	2.3581
H10	2.1873	2.5435	2.4927	1.1043	3.4874	3.9110	2.1776	3.4637	3.7612		4.3419	1.7793	3.8216	4.1318	2.4888	4.9562	2.5312
H11	2.1873	2.5435	2.4927	3.4874	1.1043	2.1776	3.9110	3.4637	3.7612	4.3419		3.8216	1.7793	2.4888	4.1318	2.5312	4.9562
H12	2.1727	2.5027	3.0811	1.1063	2.8041	3.3323	2.1680	2.8249	2.6484	1.7793	3.8216		2.6345	4.0101	3.0791	4.1540	2.4977
H13	2.1727	2.5027	3.0811	2.8041	1.1063	2.1680	3.3323	2.8249	2.6484	3.8216	1.7793	2.6345		3.0791	4.0101	2.4977	4.1540
H14	2.7948	3.8082	2.6133	3.3196	2.1693	1.1059	2.7042	2.0854	2.9330	4.1318	2.4888	4.0101	3.0791		2.5053	1.7765	3.6923
H15	2.7948	3.8082	2.6133	2.1693	3.3196	2.7042	1.1059	2.0854	2.9330	2.4888	4.1318	3.0791	4.0101	2.5053		3.6923	1.7765
H16	3.4885	4.3429	3.8084	3.9153	2.1886	1.1024	3.3735	2.0979	2.3581	4.9562	2.5312	4.1540	2.4977	1.7765	3.6923		4.1819
H17	3.4885	4.3429	3.8084	2.1886	3.9153	3.3735	1.1024	2.0979	2.3581	2.5312	4.9562	2.4977	4.1540	3.6923	1.7765	4.1819

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.235		C1	C4	H10	110.770
C1	C4	H12	109.513		C1	C5	C6	110.235
C1	C5	H11	110.770		C1	C5	H13	109.513
H2	C1	H3	106.939		H2	C1	C4	110.761
H2	C1	C5	110.761		H3	C1	C4	109.057
H3	C1	C5	109.057		C4	C1	C5	110.182
C4	C7	N8	114.006		C4	C7	H15	109.219
C4	C7	H17	110.930		C5	C6	N8	114.006
C5	C6	H14	109.219		C5	C6	H16	110.930
C6	C5	H11	109.955		C6	C5	H13	109.100
C6	N8	C7	111.178		C6	N8	H9	108.478
C7	C4	H10	109.955		C7	C4	H12	109.100
C7	N8	H9	108.478		N8	C6	H14	107.057
N8	C6	H16	108.223		N8	C7	H15	107.057
N8	C7	H17	108.223		H10	C4	H12	107.203
H11	C5	H13	107.203		H14	C6	H16	107.116
H15	C7	H17	107.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability