All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at MP2=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-249.371290
Energy at 298.15K	-249.385666
Nuclear repulsion energy	255.861700

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/3-21G*

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'	3402	3225	3.33
2	A'	3136	2973	75.81
3	A'	3124	2962	20.36
4	A'	3116	2954	21.05
5	A'	3079	2919	29.87
6	A'	3069	2910	16.93
7	A'	3069	2909	21.63
8	A'	1590	1507	4.85
9	A'	1582	1500	10.90
10	A'	1572	1490	2.81
11	A'	1442	1367	0.17
12	A'	1426	1352	0.43
13	A'	1373	1301	1.25
14	A'	1326	1257	5.01
15	A'	1232	1168	4.53
16	A'	1076	1020	3.29
17	A'	1021	968	1.93
18	A'	947	898	40.38
19	A'	871	825	2.84
20	A'	816	773	17.15
21	A'	735	697	111.56
22	A'	559	530	1.42
23	A'	441	418	1.72
24	A'	399	378	6.15
25	A'	247	234	5.46
26	A"	3133	2970	8.95
27	A"	3117	2955	52.38
28	A"	3077	2917	23.22
29	A"	3068	2909	19.82
30	A"	1575	1493	0.16
31	A"	1569	1488	4.19
32	A"	1525	1445	4.00
33	A"	1427	1353	0.00
34	A"	1419	1345	0.01
35	A"	1413	1339	2.74
36	A"	1353	1283	0.34
37	A"	1245	1180	6.27
38	A"	1174	1113	1.04
39	A"	1085	1029	18.22
40	A"	1080	1024	2.01
41	A"	986	935	7.61
42	A"	864	819	0.01
43	A"	827	784	0.11
44	A"	459	435	1.36
45	A"	245	232	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35644.3 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 33790.8 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/3-21G*

A	B	C
0.14635	0.14358	0.08281

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.676	1.321	0.000
H2	0.643	2.417	0.000
H3	1.732	1.017	0.000
C4	-0.008	0.758	1.274
C5	-0.008	0.758	-1.274
C6	-0.008	-0.794	-1.235
C7	-0.008	-0.794	1.235
N8	-0.643	-1.360	0.000
H9	-1.647	-1.135	0.000
H10	0.506	1.112	2.176
H11	0.506	1.112	-2.176
H12	-1.047	1.114	1.313
H13	-1.047	1.114	-1.313
H14	1.029	-1.152	-1.253
H15	1.029	-1.152	1.253
H16	-0.528	-1.207	-2.107
H17	-0.528	-1.207	2.107

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0968	1.0991	1.5516	1.5516	2.5432	2.5432	2.9878	3.3808	2.1930	2.1930	2.1761	2.1761	2.7950	2.7950	3.5043	3.5043
H2	1.0968		1.7742	2.1909	2.1909	3.5019	3.5019	3.9900	4.2266	2.5417	2.5417	2.5056	2.5056	3.8028	3.8028	4.3527	4.3527
H3	1.0991	1.7742		2.1723	2.1723	2.7991	2.7991	3.3603	4.0064	2.4999	2.4999	3.0753	3.0753	2.6021	2.6021	3.8072	3.8072
C4	1.5516	2.1909	2.1723		2.5471	2.9499	1.5525	2.5512	2.8090	1.0975	3.5059	1.0988	2.8098	3.3331	2.1735	3.9444	2.1966
C5	1.5516	2.1909	2.1723	2.5471		1.5525	2.9499	2.5512	2.8090	3.5059	1.0975	2.8098	1.0988	2.1735	3.3331	2.1966	3.9444
C6	2.5432	3.5019	2.7991	2.9499	1.5525		2.4702	1.4995	2.0802	3.9414	2.1869	3.3485	2.1741	1.0972	2.7196	1.0958	3.4073
C7	2.5432	3.5019	2.7991	1.5525	2.9499	2.4702		1.4995	2.0802	2.1869	3.9414	2.1741	3.3485	2.7196	1.0972	3.4073	1.0958
N8	2.9878	3.9900	3.3603	2.5512	2.5512	1.4995	1.4995		1.0285	3.4877	3.4877	2.8294	2.8294	2.1000	2.1000	2.1156	2.1156
H9	3.3808	4.2266	4.0064	2.8090	2.8090	2.0802	2.0802	1.0285		3.7973	3.7973	2.6725	2.6725	2.9549	2.9549	2.3865	2.3865
H10	2.1930	2.5417	2.4999	1.0975	3.5059	3.9414	2.1869	3.4877	3.7973		4.3527	1.7768	3.8191	4.1427	2.5000	4.9791	2.5397
H11	2.1930	2.5417	2.4999	3.5059	1.0975	2.1869	3.9414	3.4877	3.7973	4.3527		3.8191	1.7768	2.5000	4.1427	2.5397	4.9791
H12	2.1761	2.5056	3.0753	1.0988	2.8098	3.3485	2.1741	2.8294	2.6725	1.7768	3.8191		2.6256	4.0038	3.0738	4.1654	2.5073
H13	2.1761	2.5056	3.0753	2.8098	1.0988	2.1741	3.3485	2.8294	2.6725	3.8191	1.7768	2.6256		3.0738	4.0038	2.5073	4.1654
H14	2.7950	3.8028	2.6021	3.3331	2.1735	1.0972	2.7196	2.1000	2.9549	4.1427	2.5000	4.0038	3.0738		2.5069	1.7765	3.7040
H15	2.7950	3.8028	2.6021	2.1735	3.3331	2.7196	1.0972	2.1000	2.9549	2.5000	4.1427	3.0738	4.0038	2.5069		3.7040	1.7765
H16	3.5043	4.3527	3.8072	3.9444	2.1966	1.0958	3.4073	2.1156	2.3865	4.9791	2.5397	4.1654	2.5073	1.7765	3.7040		4.2138
H17	3.5043	4.3527	3.8072	2.1966	3.9444	3.4073	1.0958	2.1156	2.3865	2.5397	4.9791	2.5073	4.1654	3.7040	1.7765	4.2138

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.030		C1	C4	H10	110.577
C1	C4	H12	109.185		C1	C5	C6	110.030
C1	C5	H11	110.577		C1	C5	H13	109.185
H2	C1	H3	107.792		H2	C1	C4	110.457
H2	C1	C5	110.457		H3	C1	C4	108.872
H3	C1	C5	108.872		C4	C1	C5	110.325
C4	C7	N8	113.414		C4	C7	H15	109.010
C4	C7	H17	110.901		C5	C6	N8	113.414
C5	C6	H14	109.010		C5	C6	H16	110.901
C6	C5	H11	110.039		C6	C5	H13	108.969
C6	N8	C7	110.907		C6	N8	H9	109.328
C7	C4	H10	110.039		C7	C4	H12	108.969
C7	N8	H9	109.328		N8	C6	H14	106.922
N8	C6	H16	108.196		N8	C7	H15	106.922
N8	C7	H17	108.196		H10	C4	H12	107.993
H11	C5	H13	107.993		H14	C6	H16	108.203
H15	C7	H17	108.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability