All results from a given calculation for C₅H₁₁N (Piperidine)

Vibrational Frequencies calculated at QCISD/3-21G

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

Geometric Data calculated at QCISD/3-21G

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-249.425923
Energy at 298.15K	-249.440248
Nuclear repulsion energy	255.044910

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 QCISD/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'	3357	3253	6.00
2	A'	3075	2980	76.77
3	A'	3063	2969	22.09
4	A'	3056	2962	25.87
5	A'	3024	2931	32.43
6	A'	3013	2920	22.43
7	A'	3012	2919	14.61
8	A'	1569	1520	4.58
9	A'	1561	1513	10.63
10	A'	1552	1504	2.55
11	A'	1426	1382	0.15
12	A'	1410	1366	0.54
13	A'	1358	1316	1.25
14	A'	1311	1271	4.97
15	A'	1218	1180	4.90
16	A'	1065	1032	3.83
17	A'	1006	975	1.83
18	A'	937	908	42.44
19	A'	860	834	2.55
20	A'	803	778	19.09
21	A'	731	709	104.68
22	A'	555	537	1.35
23	A'	437	424	1.70
24	A'	392	380	6.27
25	A'	243	236	5.28
26	A"	3070	2976	11.35
27	A"	3056	2962	61.47
28	A"	3020	2927	18.14
29	A"	3011	2919	18.39
30	A"	1555	1507	0.02
31	A"	1549	1501	4.39
32	A"	1517	1471	3.82
33	A"	1412	1368	0.00
34	A"	1403	1360	0.06
35	A"	1397	1354	2.71
36	A"	1336	1295	0.36
37	A"	1232	1194	5.98
38	A"	1162	1126	1.07
39	A"	1079	1046	17.48
40	A"	1063	1030	1.61
41	A"	973	943	6.71
42	A"	849	823	0.00
43	A"	817	792	0.07
44	A"	454	440	1.37
45	A"	240	233	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35114.1 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 34032.6 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 QCISD/3-21G

A	B	C
0.14542	0.14266	0.08228

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.678	1.326	0.000
H2	0.642	2.427	0.000
H3	1.738	1.024	0.000
C4	-0.008	0.760	1.278
C5	-0.008	0.760	-1.278
C6	-0.008	-0.798	-1.238
C7	-0.008	-0.798	1.238
N8	-0.645	-1.363	0.000
H9	-1.650	-1.135	0.000
H10	0.509	1.114	2.184
H11	0.509	1.114	-2.184
H12	-1.051	1.118	1.319
H13	-1.051	1.118	-1.319
H14	1.032	-1.158	-1.258
H15	1.032	-1.158	1.258
H16	-0.531	-1.212	-2.113
H17	-0.531	-1.212	2.113

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1007	1.1032	1.5573	1.5573	2.5527	2.5527	2.9968	3.3876	2.2004	2.2004	2.1842	2.1842	2.8075	2.8075	3.5171	3.5171
H2	1.1007		1.7806	2.1987	2.1987	3.5145	3.5145	4.0017	4.2349	2.5513	2.5513	2.5133	2.5133	3.8191	3.8191	4.3680	4.3680
H3	1.1032	1.7806		2.1805	2.1805	2.8114	2.8114	3.3730	4.0178	2.5077	2.5077	3.0868	3.0868	2.6160	2.6160	3.8229	3.8229
C4	1.5573	2.1987	2.1805		2.5560	2.9594	1.5579	2.5579	2.8138	1.1013	3.5179	1.1029	2.8213	3.3454	2.1821	3.9571	2.2042
C5	1.5573	2.1987	2.1805	2.5560		1.5579	2.9594	2.5579	2.8138	3.5179	1.1013	2.8213	1.1029	2.1821	3.3454	2.2042	3.9571
C6	2.5527	3.5145	2.8114	2.9594	1.5579		2.4768	1.5027	2.0838	3.9537	2.1943	3.3611	2.1823	1.1014	2.7284	1.0997	3.4169
C7	2.5527	3.5145	2.8114	1.5579	2.9594	2.4768		1.5027	2.0838	2.1943	3.9537	2.1823	3.3611	2.7284	1.1014	3.4169	1.0997
N8	2.9968	4.0017	3.3730	2.5579	2.5579	1.5027	1.5027		1.0306	3.4975	3.4975	2.8386	2.8386	2.1064	2.1064	2.1211	2.1211
H9	3.3876	4.2349	4.0178	2.8138	2.8138	2.0838	2.0838	1.0306		3.8059	3.8059	2.6784	2.6784	2.9626	2.9626	2.3921	2.3921
H10	2.2004	2.5513	2.5077	1.1013	3.5179	3.9537	2.1943	3.4975	3.8059		4.3672	1.7830	3.8342	4.1570	2.5086	4.9951	2.5489
H11	2.2004	2.5513	2.5077	3.5179	1.1013	2.1943	3.9537	3.4975	3.8059	4.3672		3.8342	1.7830	2.5086	4.1570	2.5489	4.9951
H12	2.1842	2.5133	3.0868	1.1029	2.8213	3.3611	2.1823	2.8386	2.6784	1.7830	3.8342		2.6383	4.0199	3.0858	4.1806	2.5158
H13	2.1842	2.5133	3.0868	2.8213	1.1029	2.1823	3.3611	2.8386	2.6784	3.8342	1.7830	2.6383		3.0858	4.0199	2.5158	4.1806
H14	2.8075	3.8191	2.6160	3.3454	2.1821	1.1014	2.7284	2.1064	2.9626	4.1570	2.5086	4.0199	3.0858		2.5158	1.7823	3.7158
H15	2.8075	3.8191	2.6160	2.1821	3.3454	2.7284	1.1014	2.1064	2.9626	2.5086	4.1570	3.0858	4.0199	2.5158		3.7158	1.7823
H16	3.5171	4.3680	3.8229	3.9571	2.2042	1.0997	3.4169	2.1211	2.3921	4.9951	2.5489	4.1806	2.5158	1.7823	3.7158		4.2255
H17	3.5171	4.3680	3.8229	2.2042	3.9571	3.4169	1.0997	2.1211	2.3921	2.5489	4.9951	2.5158	4.1806	3.7158	1.7823	4.2255

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.060		C1	C4	H10	110.545
C1	C4	H12	109.192		C1	C5	C6	110.060
C1	C5	H11	110.545		C1	C5	H13	109.192
H2	C1	H3	107.794		H2	C1	C4	110.446
H2	C1	C5	110.446		H3	C1	C4	108.893
H3	C1	C5	108.893		C4	C1	C5	110.304
C4	C7	N8	113.378		C4	C7	H15	109.071
C4	C7	H17	110.896		C5	C6	N8	113.378
C5	C6	H14	109.071		C5	C6	H16	110.896
C6	C5	H11	110.022		C6	C5	H13	108.998
C6	N8	C7	110.999		C6	N8	H9	109.270
C7	C4	H10	110.022		C7	C4	H12	108.998
C7	N8	H9	109.270		N8	C6	H14	106.965
N8	C6	H16	108.191		N8	C7	H15	106.965
N8	C7	H17	108.191		H10	C4	H12	107.977
H11	C5	H13	107.977		H14	C6	H16	108.144
H15	C7	H17	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability