All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at CID/3-21G*

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

Geometric Data calculated at CID/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-249.318600
Energy at 298.15K	-249.333088
Nuclear repulsion energy	256.973913

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/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'	3530	3285	1.43
2	A'	3183	2962	79.33
3	A'	3171	2951	22.85
4	A'	3164	2945	27.18
5	A'	3132	2915	31.60
6	A'	3120	2904	23.84
7	A'	3120	2903	17.64
8	A'	1617	1505	4.95
9	A'	1608	1496	12.32
10	A'	1600	1489	2.52
11	A'	1477	1374	0.22
12	A'	1458	1357	0.92
13	A'	1405	1307	0.28
14	A'	1357	1263	6.31
15	A'	1255	1168	3.52
16	A'	1101	1024	4.06
17	A'	1043	970	2.86
18	A'	954	888	31.33
19	A'	892	830	5.21
20	A'	831	773	13.97
21	A'	749	697	139.65
22	A'	575	535	1.39
23	A'	451	420	2.08
24	A'	402	374	7.39
25	A'	250	233	5.84
26	A"	3179	2958	12.76
27	A"	3164	2944	63.16
28	A"	3127	2910	17.50
29	A"	3118	2902	18.53
30	A"	1602	1491	0.06
31	A"	1598	1487	5.01
32	A"	1570	1461	6.40
33	A"	1461	1360	0.01
34	A"	1451	1350	0.12
35	A"	1446	1345	2.47
36	A"	1380	1284	0.35
37	A"	1277	1189	7.70
38	A"	1201	1117	1.26
39	A"	1137	1058	19.86
40	A"	1102	1025	1.59
41	A"	1007	937	6.96
42	A"	884	823	0.01
43	A"	848	789	0.08
44	A"	471	438	1.24
45	A"	246	229	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36358.4 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 33831.5 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/3-21G*

A	B	C
0.14731	0.14511	0.08347

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.317	0.000
H2	0.633	2.409	0.000
H3	1.725	1.022	0.000
C4	-0.009	0.754	1.270
C5	-0.009	0.754	-1.270
C6	-0.009	-0.793	-1.231
C7	-0.009	-0.793	1.231
N8	-0.634	-1.344	0.000
H9	-1.637	-1.167	0.000
H10	0.505	1.105	2.168
H11	0.505	1.105	-2.168
H12	-1.043	1.110	1.313
H13	-1.043	1.110	-1.313
H14	1.023	-1.152	-1.259
H15	1.023	-1.152	1.259
H16	-0.531	-1.205	-2.096
H17	-0.531	-1.205	2.096

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0922	1.0946	1.5474	1.5474	2.5365	2.5365	2.9644	3.3909	2.1850	2.1850	2.1693	2.1693	2.7937	2.7937	3.4931	3.4931
H2	1.0922		1.7655	2.1832	2.1832	3.4904	3.4904	3.9613	4.2355	2.5332	2.5332	2.4941	2.4941	3.7966	3.7966	4.3370	4.3370
H3	1.0946	1.7655		2.1663	2.1663	2.7959	2.7959	3.3409	4.0113	2.4894	2.4894	3.0650	3.0650	2.6078	2.6078	3.8002	3.8002
C4	1.5474	2.1832	2.1663		2.5409	2.9412	1.5477	2.5311	2.8200	1.0927	3.4947	1.0943	2.8058	3.3306	2.1669	3.9298	2.1888
C5	1.5474	2.1832	2.1663	2.5409		1.5477	2.9412	2.5311	2.8200	3.4947	1.0927	2.8058	1.0943	2.1669	3.3306	2.1888	3.9298
C6	2.5365	3.4904	2.7959	2.9412	1.5477		2.4619	1.4862	2.0745	3.9275	2.1791	3.3416	2.1678	1.0928	2.7189	1.0911	3.3929
C7	2.5365	3.4904	2.7959	1.5477	2.9412	2.4619		1.4862	2.0745	2.1791	3.9275	2.1678	3.3416	2.7189	1.0928	3.3929	1.0911
N8	2.9644	3.9613	3.3409	2.5311	2.5311	1.4862	1.4862		1.0184	3.4640	3.4640	2.8138	2.8138	2.0896	2.0896	2.1034	2.1034
H9	3.3909	4.2355	4.0113	2.8200	2.8200	2.0745	2.0745	1.0184		3.8016	3.8016	2.6951	2.6951	2.9424	2.9424	2.3703	2.3703
H10	2.1850	2.5332	2.4894	1.0927	3.4947	3.9275	2.1791	3.4640	3.8016		4.3366	1.7682	3.8103	4.1362	2.4879	4.9596	2.5330
H11	2.1850	2.5332	2.4894	3.4947	1.0927	2.1791	3.9275	3.4640	3.8016	4.3366		3.8103	1.7682	2.4879	4.1362	2.5330	4.9596
H12	2.1693	2.4941	3.0650	1.0943	2.8058	3.3416	2.1678	2.8138	2.6951	1.7682	3.8103		2.6269	4.0000	3.0637	4.1531	2.4970
H13	2.1693	2.4941	3.0650	2.8058	1.0943	2.1678	3.3416	2.8138	2.6951	3.8103	1.7682	2.6269		3.0637	4.0000	2.4970	4.1531
H14	2.7937	3.7966	2.6078	3.3306	2.1669	1.0928	2.7189	2.0896	2.9424	4.1362	2.4879	4.0000	3.0637		2.5177	1.7660	3.6979
H15	2.7937	3.7966	2.6078	2.1669	3.3306	2.7189	1.0928	2.0896	2.9424	2.4879	4.1362	3.0637	4.0000	2.5177		3.6979	1.7660
H16	3.4931	4.3370	3.8002	3.9298	2.1888	1.0911	3.3929	2.1034	2.3703	4.9596	2.5330	4.1531	2.4970	1.7660	3.6979		4.1925
H17	3.4931	4.3370	3.8002	2.1888	3.9298	3.3929	1.0911	2.1034	2.3703	2.5330	4.9596	2.4970	4.1531	3.6979	1.7660	4.1925

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.072		C1	C4	H10	110.520
C1	C4	H12	109.199		C1	C5	C6	110.072
C1	C5	H11	110.520		C1	C5	H13	109.199
H2	C1	H3	107.676		H2	C1	C4	110.411
H2	C1	C5	110.411		H3	C1	C4	108.954
H3	C1	C5	108.954		C4	C1	C5	110.370
C4	C7	N8	113.062		C4	C7	H15	109.085
C4	C7	H17	110.904		C5	C6	N8	113.062
C5	C6	H14	109.085		C5	C6	H16	110.904
C6	C5	H11	110.042		C6	C5	H13	109.066
C6	N8	C7	111.838		C6	N8	H9	110.443
C7	C4	H10	110.042		C7	C4	H12	109.066
C7	N8	H9	110.443		N8	C6	H14	107.250
N8	C6	H16	108.426		N8	C7	H15	107.250
N8	C7	H17	108.426		H10	C4	H12	107.895
H11	C5	H13	107.895		H14	C6	H16	107.928
H15	C7	H17	107.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability