All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-251.383065
Energy at 298.15K	-251.398241
Nuclear repulsion energy	259.336607

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 CBS-Q

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'	3745	3745	0.56
2	A'	3241	3241	93.58
3	A'	3225	3225	86.44
4	A'	3220	3220	61.99
5	A'	3189	3189	51.46
6	A'	3171	3171	25.74
7	A'	3168	3168	38.51
8	A'	1647	1647	1.20
9	A'	1631	1631	5.04
10	A'	1623	1623	4.00
11	A'	1535	1535	10.45
12	A'	1516	1516	0.36
13	A'	1459	1459	0.37
14	A'	1392	1392	11.09
15	A'	1300	1300	3.45
16	A'	1132	1132	2.34
17	A'	1092	1092	13.17
18	A'	983	983	20.29
19	A'	938	938	38.73
20	A'	871	871	7.77
21	A'	844	844	96.44
22	A'	598	598	2.01
23	A'	467	467	1.11
24	A'	413	413	6.34
25	A'	257	257	4.77
26	A"	3238	3238	54.80
27	A"	3216	3216	103.10
28	A"	3182	3182	13.97
29	A"	3164	3164	25.16
30	A"	1648	1648	13.69
31	A"	1627	1627	2.18
32	A"	1616	1616	2.21
33	A"	1516	1516	0.42
34	A"	1504	1504	3.97
35	A"	1469	1469	0.73
36	A"	1408	1408	0.70
37	A"	1322	1322	14.27
38	A"	1235	1235	25.62
39	A"	1212	1212	0.01
40	A"	1132	1132	2.37
41	A"	1029	1029	4.18
42	A"	934	934	0.10
43	A"	875	875	0.27
44	A"	487	487	0.77
45	A"	252	252	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37360.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37360.0 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 CBS-Q

A	B	C
0.15039	0.14603	0.08460

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.325	0.000
H2	0.567	2.412	0.000
H3	1.705	1.084	0.000
C4	-0.009	0.743	1.261
C5	-0.009	0.743	-1.261
C6	-0.009	-0.791	-1.211
C7	-0.009	-0.791	1.211
N8	-0.602	-1.338	0.000
H9	-1.588	-1.165	0.000
H10	0.510	1.089	2.155
H11	0.510	1.089	-2.155
H12	-1.038	1.099	1.338
H13	-1.038	1.099	-1.338
H14	1.017	-1.155	-1.270
H15	1.017	-1.155	1.270
H16	-0.536	-1.203	-2.069
H17	-0.536	-1.203	2.069

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0889	1.0917	1.5335	1.5335	2.5230	2.5230	2.9386	3.3413	2.1716	2.1716	2.1582	2.1582	2.8117	2.8117	3.4723	3.4723
H2	1.0889		1.7483	2.1702	2.1702	3.4721	3.4721	3.9279	4.1759	2.5293	2.5293	2.4682	2.4682	3.8126	3.8126	4.3090	4.3090
H3	1.0917	1.7483		2.1549	2.1549	2.8137	2.8137	3.3445	3.9872	2.4635	2.4635	3.0518	3.0518	2.6639	2.6639	3.8119	3.8119
C4	1.5335	2.1702	2.1549		2.5227	2.9093	1.5340	2.5042	2.7789	1.0899	3.4727	1.0921	2.8181	3.3256	2.1569	3.8928	2.1717
C5	1.5335	2.1702	2.1549	2.5227		1.5340	2.9093	2.5042	2.7789	3.4727	1.0899	2.8181	1.0921	2.1569	3.3256	2.1717	3.8928
C6	2.5230	3.4721	2.8137	2.9093	1.5340		2.4224	1.4554	2.0249	3.8899	2.1661	3.3357	2.1555	1.0904	2.7095	1.0878	3.3475
C7	2.5230	3.4721	2.8137	1.5340	2.9093	2.4224		1.4554	2.0249	2.1661	3.8899	2.1555	3.3357	2.7095	1.0904	3.3475	1.0878
N8	2.9386	3.9279	3.3445	2.5042	2.5042	1.4554	1.4554		1.0009	3.4306	3.4306	2.8138	2.8138	2.0661	2.0661	2.0742	2.0742
H9	3.3413	4.1759	3.9872	2.7789	2.7789	2.0249	2.0249	1.0009		3.7583	3.7583	2.6862	2.6862	2.8983	2.8983	2.3214	2.3214
H10	2.1716	2.5293	2.4635	1.0899	3.4727	3.8899	2.1661	3.4306	3.7583		4.3096	1.7512	3.8206	4.1253	2.4642	4.9180	2.5210
H11	2.1716	2.5293	2.4635	3.4727	1.0899	2.1661	3.8899	3.4306	3.7583	4.3096		3.8206	1.7512	2.4642	4.1253	2.5210	4.9180
H12	2.1582	2.4682	3.0518	1.0921	2.8181	3.3357	2.1555	2.8138	2.6862	1.7512	3.8206		2.6754	4.0130	3.0510	4.1422	2.4674
H13	2.1582	2.4682	3.0518	2.8181	1.0921	2.1555	3.3357	2.8138	2.6862	3.8206	1.7512	2.6754		3.0510	4.0130	2.4674	4.1422
H14	2.8117	3.8126	2.6639	3.3256	2.1569	1.0904	2.7095	2.0661	2.8983	4.1253	2.4642	4.0130	3.0510		2.5399	1.7470	3.6825
H15	2.8117	3.8126	2.6639	2.1569	3.3256	2.7095	1.0904	2.0661	2.8983	2.4642	4.1253	3.0510	4.0130	2.5399		3.6825	1.7470
H16	3.4723	4.3090	3.8119	3.8928	2.1717	1.0878	3.3475	2.0742	2.3214	4.9180	2.5210	4.1422	2.4674	1.7470	3.6825		4.1376
H17	3.4723	4.3090	3.8119	2.1717	3.8928	3.3475	1.0878	2.0742	2.3214	2.5210	4.9180	2.4674	4.1422	3.6825	1.7470	4.1376

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.670		C1	C4	H10	110.606
C1	C4	H12	109.411		C1	C5	C6	110.670
C1	C5	H11	110.606		C1	C5	H13	109.411
H2	C1	H3	106.598		H2	C1	C4	110.551
H2	C1	C5	110.551		H3	C1	C4	109.182
H3	C1	C5	109.182		C4	C1	C5	110.674
C4	C7	N8	113.765		C4	C7	H15	109.384
C4	C7	H17	110.703		C5	C6	N8	113.765
C5	C6	H14	109.384		C5	C6	H16	110.703
C6	C5	H11	110.135		C6	C5	H13	109.171
C6	N8	C7	112.646		C6	N8	H9	109.660
C7	C4	H10	110.135		C7	C4	H12	109.171
C7	N8	H9	109.660		N8	C6	H14	107.631
N8	C6	H16	108.425		N8	C7	H15	107.631
N8	C7	H17	108.425		H10	C4	H12	106.755
H11	C5	H13	106.755		H14	C6	H16	106.647
H15	C7	H17	106.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability