All results from a given calculation for C₅H₁₁N (Piperidine)

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-247.212143
Energy at 298.15K	-247.226656
Nuclear repulsion energy	257.236279

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 HF/STO-3G

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'	3970	3242	5.67
2	A'	3734	3049	5.92
3	A'	3721	3038	2.33
4	A'	3694	3016	8.84
5	A'	3614	2951	2.03
6	A'	3605	2943	4.09
7	A'	3559	2906	17.83
8	A'	1842	1504	0.46
9	A'	1831	1495	0.16
10	A'	1815	1482	0.40
11	A'	1729	1412	6.83
12	A'	1677	1370	10.53
13	A'	1526	1246	0.16
14	A'	1506	1230	7.79
15	A'	1383	1129	8.26
16	A'	1247	1019	5.57
17	A'	1228	1003	9.50
18	A'	1085	886	4.92
19	A'	1045	853	8.11
20	A'	970	792	8.37
21	A'	947	773	27.18
22	A'	611	499	14.92
23	A'	493	403	5.25
24	A'	412	336	2.93
25	A'	262	214	2.07
26	A"	3731	3046	1.36
27	A"	3692	3014	1.90
28	A"	3612	2949	4.13
29	A"	3560	2907	7.05
30	A"	1838	1501	2.10
31	A"	1813	1480	0.69
32	A"	1762	1439	2.86
33	A"	1696	1385	2.38
34	A"	1654	1350	24.05
35	A"	1617	1320	1.54
36	A"	1519	1240	2.58
37	A"	1396	1140	1.68
38	A"	1371	1119	1.98
39	A"	1354	1105	0.82
40	A"	1257	1027	0.30
41	A"	1151	940	0.07
42	A"	1047	854	0.26
43	A"	967	790	0.01
44	A"	495	404	0.54
45	A"	251	205	0.77

Unscaled Zero Point Vibrational Energy (zpe) 41642.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34001.3 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 HF/STO-3G

A	B	C
0.14933	0.14509	0.08333

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.647	1.340	0.000
H2	0.565	2.425	0.000
H3	1.708	1.093	0.000
C4	-0.014	0.760	1.268
C5	-0.014	0.760	-1.268
C6	-0.014	-0.784	-1.223
C7	-0.014	-0.784	1.223
N8	-0.722	-1.249	0.000
H9	-0.687	-2.282	0.000
H10	0.515	1.099	2.156
H11	0.515	1.099	-2.156
H12	-1.041	1.110	1.335
H13	-1.041	1.110	-1.335
H14	1.019	-1.148	-1.262
H15	1.019	-1.148	1.262
H16	-0.539	-1.182	-2.093
H17	-0.539	-1.182	2.093

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0879	1.0886	1.5432	1.5432	2.5384	2.5384	2.9291	3.8606	2.1739	2.1739	2.1649	2.1649	2.8145	2.8145	3.4852	3.4852
H2	1.0879		1.7550	2.1714	2.1714	3.4821	3.4821	3.8928	4.8709	2.5320	2.5320	2.4678	2.4678	3.8164	3.8164	4.3134	4.3134
H3	1.0886	1.7550		2.1636	2.1636	2.8251	2.8251	3.3748	4.1389	2.4642	2.4642	3.0558	3.0558	2.6626	2.6626	3.8211	3.8211
C4	1.5432	2.1714	2.1636		2.5357	2.9304	1.5437	2.4788	3.3637	1.0880	3.4813	1.0876	2.8206	3.3325	2.1691	3.9163	2.1738
C5	1.5432	2.1714	2.1636	2.5357		1.5437	2.9304	2.4788	3.3637	3.4813	1.0880	2.8206	1.0876	2.1691	3.3325	2.1738	3.9163
C6	2.5384	3.4821	2.8251	2.9304	1.5437		2.4468	1.4884	2.0487	3.9045	2.1663	3.3450	2.1573	1.0958	2.7161	1.0908	3.3808
C7	2.5384	3.4821	2.8251	1.5437	2.9304	2.4468		1.4884	2.0487	2.1663	3.9045	2.1573	3.3450	2.7161	1.0958	3.3808	1.0908
N8	2.9291	3.8928	3.3748	2.4788	2.4788	1.4884	1.4884		1.0337	3.4194	3.4194	2.7298	2.7298	2.1527	2.1527	2.1016	2.1016
H9	3.8606	4.8709	4.1389	3.3637	3.3637	2.0487	2.0487	1.0337		4.1866	4.1866	3.6629	3.6629	2.4067	2.4067	2.3689	2.3689
H10	2.1739	2.5320	2.4642	1.0880	3.4813	3.9045	2.1663	3.4194	4.1866		4.3127	1.7591	3.8228	4.1216	2.4701	4.9361	2.5131
H11	2.1739	2.5320	2.4642	3.4813	1.0880	2.1663	3.9045	3.4194	4.1866	4.3127		3.8228	1.7591	2.4701	4.1216	2.5131	4.9361
H12	2.1649	2.4678	3.0558	1.0876	2.8206	3.3450	2.1573	2.7298	3.6629	1.7591	3.8228		2.6710	4.0112	3.0574	4.1542	2.4655
H13	2.1649	2.4678	3.0558	2.8206	1.0876	2.1573	3.3450	2.7298	3.6629	3.8228	1.7591	2.6710		3.0574	4.0112	2.4655	4.1542
H14	2.8145	3.8164	2.6626	3.3325	2.1691	1.0958	2.7161	2.1527	2.4067	4.1216	2.4701	4.0112	3.0574		2.5243	1.7655	3.6988
H15	2.8145	3.8164	2.6626	2.1691	3.3325	2.7161	1.0958	2.1527	2.4067	2.4701	4.1216	3.0574	4.0112	2.5243		3.6988	1.7655
H16	3.4852	4.3134	3.8211	3.9163	2.1738	1.0908	3.3808	2.1016	2.3689	4.9361	2.5131	4.1542	2.4655	1.7655	3.6988		4.1851
H17	3.4852	4.3134	3.8211	2.1738	3.9163	3.3808	1.0908	2.1016	2.3689	2.5131	4.9361	2.4655	4.1542	3.6988	1.7655	4.1851

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.636		C1	C4	H10	110.219
C1	C4	H12	109.538		C1	C5	C6	110.636
C1	C5	H11	110.219		C1	C5	H13	109.538
H2	C1	H3	107.477		H2	C1	C4	110.032
H2	C1	C5	110.032		H3	C1	C4	109.378
H3	C1	C5	109.378		C4	C1	C5	110.487
C4	C7	N8	109.658		C4	C7	H15	109.352
C4	C7	H17	110.010		C5	C6	N8	109.658
C5	C6	H14	109.352		C5	C6	H16	110.010
C6	C5	H11	109.580		C6	C5	H13	108.901
C6	N8	C7	110.568		C6	N8	H9	107.269
C7	C4	H10	109.580		C7	C4	H12	108.901
C7	N8	H9	107.269		N8	C6	H14	111.930
N8	C6	H16	108.158		N8	C7	H15	111.930
N8	C7	H17	108.158		H10	C4	H12	107.911
H11	C5	H13	107.911		H14	C6	H16	107.698
H15	C7	H17	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.101
2	H	0.054
3	H	0.049
4	C	-0.101
5	C	-0.101
6	C	-0.021
7	C	-0.021
8	N	-0.326
9	H	0.143
10	H	0.053
11	H	0.053
12	H	0.061
13	H	0.061
14	H	0.040
15	H	0.040
16	H	0.059
17	H	0.059

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.182	-0.343	0.000	1.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -38.930 -1.106 0.000 y -1.106 -34.949 0.000 z 0.000 0.000 -36.049

Traceless   x y z x -3.431 -1.106 0.000 y -1.106 2.540 0.000 z 0.000 0.000 0.891

Polar 3z2-r2 1.782 x2-y2 -3.981 xy -1.106 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	3.880	0.237	0.000
y	0.237	4.736	0.000
z	0.000	0.000	4.890

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-247.212762
Energy at 298.15K	-247.227270
Nuclear repulsion energy	257.051344

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 HF/STO-3G

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'	3963	3235	5.36
2	A'	3729	3045	8.40
3	A'	3720	3037	1.76
4	A'	3717	3035	0.36
5	A'	3609	2947	1.89
6	A'	3604	2943	3.47
7	A'	3600	2940	7.92
8	A'	1841	1503	0.05
9	A'	1821	1487	1.00
10	A'	1809	1477	0.61
11	A'	1691	1380	1.79
12	A'	1674	1367	15.02
13	A'	1550	1266	2.97
14	A'	1511	1234	9.37
15	A'	1420	1160	5.39
16	A'	1232	1006	0.09
17	A'	1181	964	8.20
18	A'	1120	915	22.54
19	A'	1028	839	21.03
20	A'	969	791	9.92
21	A'	940	768	35.61
22	A'	632	516	0.65
23	A'	499	407	1.20
24	A'	405	331	4.78
25	A'	258	210	4.30
26	A"	3724	3040	0.35
27	A"	3716	3034	1.64
28	A"	3605	2944	5.16
29	A"	3598	2938	3.90
30	A"	1826	1491	0.11
31	A"	1806	1475	0.33
32	A"	1789	1461	4.17
33	A"	1697	1386	1.10
34	A"	1658	1354	8.56
35	A"	1603	1309	1.79
36	A"	1523	1243	1.37
37	A"	1431	1168	2.84
38	A"	1363	1113	4.21
39	A"	1313	1072	0.86
40	A"	1260	1029	0.73
41	A"	1115	911	3.98
42	A"	1047	855	0.03
43	A"	954	779	0.03
44	A"	509	416	1.40
45	A"	246	201	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41651.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34008.6 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 HF/STO-3G

A	B	C
0.14816	0.14430	0.08335

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	1.331	0.000
H2	0.576	2.416	0.000
H3	1.716	1.082	0.000
C4	-0.005	0.750	1.268
C5	-0.005	0.750	-1.268
C6	-0.005	-0.798	-1.224
C7	-0.005	-0.798	1.224
N8	-0.636	-1.363	0.000
H9	-1.622	-1.050	0.000
H10	0.523	1.089	2.156
H11	0.523	1.089	-2.156
H12	-1.030	1.109	1.339
H13	-1.030	1.109	-1.339
H14	1.023	-1.162	-1.268
H15	1.023	-1.162	1.268
H16	-0.534	-1.195	-2.092
H17	-0.534	-1.195	2.092

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0880	1.0884	1.5433	1.5433	2.5437	2.5437	2.9880	3.2960	2.1737	2.1737	2.1650	2.1650	2.8207	2.8207	3.4890	3.4890
H2	1.0880		1.7551	2.1724	2.1724	3.4883	3.4883	3.9686	4.1046	2.5322	2.5322	2.4661	2.4661	3.8221	3.8221	4.3182	4.3182
H3	1.0884	1.7551		2.1628	2.1628	2.8274	2.8274	3.3923	3.9608	2.4638	2.4638	3.0552	3.0552	2.6685	2.6685	3.8236	3.8236
C4	1.5433	2.1724	2.1628		2.5356	2.9342	1.5491	2.5439	2.7324	1.0877	3.4809	1.0885	2.8243	3.3378	2.1707	3.9178	2.1779
C5	1.5433	2.1724	2.1628	2.5356		1.5491	2.9342	2.5439	2.7324	3.4809	1.0877	2.8243	1.0885	2.1707	3.3378	2.1779	3.9178
C6	2.5437	3.4883	2.8274	2.9342	1.5491		2.4490	1.4888	2.0443	3.9077	2.1701	3.3557	2.1682	1.0908	2.7201	1.0905	3.3813
C7	2.5437	3.4883	2.8274	1.5491	2.9342	2.4490		1.4888	2.0443	2.1701	3.9077	2.1682	3.3557	2.7201	1.0908	3.3813	1.0905
N8	2.9880	3.9686	3.3923	2.5439	2.5439	1.4888	1.4888		1.0346	3.4650	3.4650	2.8388	2.8388	2.0973	2.0973	2.1007	2.1007
H9	3.2960	4.1046	3.9608	2.7324	2.7324	2.0443	2.0443	1.0346		3.7190	3.7190	2.6089	2.6089	2.9352	2.9352	2.3622	2.3622
H10	2.1737	2.5322	2.4638	1.0877	3.4809	3.9077	2.1701	3.4650	3.7190		4.3121	1.7553	3.8251	4.1278	2.4709	4.9375	2.5180
H11	2.1737	2.5322	2.4638	3.4809	1.0877	2.1701	3.9077	3.4650	3.7190	4.3121		3.8251	1.7553	2.4709	4.1278	2.5180	4.9375
H12	2.1650	2.4661	3.0552	1.0885	2.8243	3.3557	2.1682	2.8388	2.6089	1.7553	3.8251		2.6786	4.0207	3.0618	4.1623	2.4739
H13	2.1650	2.4661	3.0552	2.8243	1.0885	2.1682	3.3557	2.8388	2.6089	3.8251	1.7553	2.6786		3.0618	4.0207	2.4739	4.1623
H14	2.8207	3.8221	2.6685	3.3378	2.1707	1.0908	2.7201	2.0973	2.9352	4.1278	2.4709	4.0207	3.0618		2.5355	1.7615	3.7026
H15	2.8207	3.8221	2.6685	2.1707	3.3378	2.7201	1.0908	2.0973	2.9352	2.4709	4.1278	3.0618	4.0207	2.5355		3.7026	1.7615
H16	3.4890	4.3182	3.8236	3.9178	2.1779	1.0905	3.3813	2.1007	2.3622	4.9375	2.5180	4.1623	2.4739	1.7615	3.7026		4.1831
H17	3.4890	4.3182	3.8236	2.1779	3.9178	3.3813	1.0905	2.1007	2.3622	2.5180	4.9375	2.4739	4.1623	3.7026	1.7615	4.1831

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.686		C1	C4	H10	110.214
C1	C4	H12	109.481		C1	C5	C6	110.686
C1	C5	H11	110.214		C1	C5	H13	109.481
H2	C1	H3	107.493		H2	C1	C4	110.097
H2	C1	C5	110.097		H3	C1	C4	109.315
H3	C1	C5	109.315		C4	C1	C5	110.466
C4	C7	N8	113.714		C4	C7	H15	109.394
C4	C7	H17	109.971		C5	C6	N8	113.714
C5	C6	H14	109.394		C5	C6	H16	109.971
C6	C5	H11	109.533		C6	C5	H13	109.335
C6	N8	C7	110.658		C6	N8	H9	106.829
C7	C4	H10	109.533		C7	C4	H12	109.335
C7	N8	H9	106.829		N8	C6	H14	107.790
N8	C6	H16	108.069		N8	C7	H15	107.790
N8	C7	H17	108.069		H10	C4	H12	107.529
H11	C5	H13	107.529		H14	C6	H16	107.710
H15	C7	H17	107.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.102
2	H	0.054
3	H	0.052
4	C	-0.111
5	C	-0.111
6	C	-0.025
7	C	-0.025
8	N	-0.321
9	H	0.140
10	H	0.056
11	H	0.056
12	H	0.049
13	H	0.049
14	H	0.059
15	H	0.059
16	H	0.060
17	H	0.060

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.087	1.454	0.000	1.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -35.296 -0.898 0.000 y -0.898 -41.611 0.000 z 0.000 0.000 -35.979

Traceless   x y z x 3.499 -0.898 0.000 y -0.898 -5.974 0.000 z 0.000 0.000 2.475

Polar 3z2-r2 4.951 x2-y2 6.315 xy -0.898 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	4.407	0.110	0.000
y	0.110	4.089	0.000
z	0.000	0.000	4.908

<r²> (average value of r²) Ų

<r2>	0.000
(<r2>)1/2	0.000