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	-249.333106
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	3289	1.43
2	A'	3183	2965	79.33
3	A'	3171	2954	22.85
4	A'	3164	2948	27.18
5	A'	3132	2918	31.60
6	A'	3120	2907	23.84
7	A'	3120	2906	17.64
8	A'	1617	1506	4.95
9	A'	1608	1498	12.32
10	A'	1600	1491	2.52
11	A'	1477	1376	0.22
12	A'	1458	1359	0.92
13	A'	1405	1309	0.28
14	A'	1357	1265	6.31
15	A'	1255	1170	3.52
16	A'	1101	1025	4.06
17	A'	1043	971	2.86
18	A'	954	889	31.33
19	A'	892	831	5.21
20	A'	831	774	13.97
21	A'	749	698	139.65
22	A'	575	535	1.39
23	A'	451	421	2.08
24	A'	402	375	7.39
25	A'	250	233	5.84
26	A"	3179	2961	12.76
27	A"	3164	2948	63.16
28	A"	3127	2913	17.50
29	A"	3118	2905	18.53
30	A"	1602	1493	0.06
31	A"	1598	1488	5.01
32	A"	1570	1463	6.40
33	A"	1461	1361	0.01
34	A"	1451	1352	0.12
35	A"	1446	1347	2.47
36	A"	1380	1286	0.35
37	A"	1277	1190	7.70
38	A"	1201	1118	1.26
39	A"	1137	1059	19.86
40	A"	1102	1027	1.59
41	A"	1007	938	6.96
42	A"	884	824	0.01
43	A"	848	790	0.08
44	A"	471	439	1.24
45	A"	246	230	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36358.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33871.4 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