All results from a given calculation for C₅H₁₁N (Piperidine)

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-251.585435
Energy at 298.15K
HF Energy	-251.317175
Nuclear repulsion energy	259.029303

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 B2PLYP/6-31G*

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'	3519	3340	1.40
2	A'	3127	2968	80.28
3	A'	3112	2954	9.88
4	A'	3108	2950	58.43
5	A'	3076	2919	12.59
6	A'	3055	2900	28.93
7	A'	2956	2805	139.21
8	A'	1558	1479	1.79
9	A'	1542	1464	5.05
10	A'	1533	1455	5.98
11	A'	1462	1388	5.43
12	A'	1417	1345	0.31
13	A'	1341	1273	0.29
14	A'	1317	1250	3.69
15	A'	1198	1137	6.09
16	A'	1088	1033	11.08
17	A'	1071	1017	2.10
18	A'	931	884	4.25
19	A'	893	848	14.14
20	A'	841	798	1.09
21	A'	800	759	81.64
22	A'	555	527	19.11
23	A'	438	416	7.53
24	A'	407	387	1.33
25	A'	251	238	1.51
26	A"	3121	2963	11.65
27	A"	3111	2953	85.59
28	A"	3076	2919	30.14
29	A"	2950	2800	25.21
30	A"	1546	1468	0.53
31	A"	1526	1448	0.91
32	A"	1512	1436	2.25
33	A"	1418	1346	0.52
34	A"	1396	1325	18.67
35	A"	1378	1308	17.46
36	A"	1322	1255	2.48
37	A"	1207	1146	5.56
38	A"	1193	1132	4.86
39	A"	1163	1104	14.14
40	A"	1086	1031	2.28
41	A"	1003	952	0.82
42	A"	900	854	0.08
43	A"	838	796	0.45
44	A"	455	432	0.91
45	A"	253	240	0.48

Unscaled Zero Point Vibrational Energy (zpe) 35524.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33719.7 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 B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	1.328	0.000
H2	0.573	2.421	0.000
H3	1.707	1.076	0.000
C4	-0.013	0.749	1.261
C5	-0.013	0.749	-1.261
C6	-0.013	-0.779	-1.211
C7	-0.013	-0.779	1.211
N8	-0.704	-1.225	0.000
H9	-0.767	-2.240	0.000
H10	0.512	1.092	2.159
H11	0.512	1.092	-2.159
H12	-1.051	1.094	1.333
H13	-1.051	1.094	-1.333
H14	1.033	-1.138	-1.257
H15	1.033	-1.138	1.257
H16	-0.537	-1.190	-2.080
H17	-0.537	-1.190	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0955	1.0985	1.5331	1.5331	2.5159	2.5159	2.8842	3.8346	2.1759	2.1759	2.1642	2.1642	2.7959	2.7959	3.4707	3.4707
H2	1.0955		1.7599	2.1753	2.1753	3.4717	3.4717	3.8636	4.8503	2.5364	2.5364	2.4850	2.4850	3.8029	3.8029	4.3127	4.3127
H3	1.0985	1.7599		2.1584	2.1584	2.8049	2.8049	3.3330	4.1372	2.4683	2.4683	3.0634	3.0634	2.6337	2.6337	3.8075	3.8075
C4	1.5331	2.1753	2.1584		2.5226	2.9065	1.5287	2.4422	3.3307	1.0957	3.4779	1.0958	2.8152	3.3163	2.1577	3.8983	2.1687
C5	1.5331	2.1753	2.1584	2.5226		1.5287	2.9065	2.4422	3.3307	3.4779	1.0957	2.8152	1.0958	2.1577	3.3163	2.1687	3.8983
C6	2.5159	3.4717	2.8049	2.9065	1.5287		2.4223	1.4640	2.0420	3.8909	2.1626	3.3252	2.1448	1.1071	2.7048	1.0945	3.3577
C7	2.5159	3.4717	2.8049	1.5287	2.9065	2.4223		1.4640	2.0420	2.1626	3.8909	2.1448	3.3252	2.7048	1.1071	3.3577	1.0945
N8	2.8842	3.8636	3.3330	2.4422	2.4422	1.4640	1.4640		1.0173	3.3930	3.3930	2.6972	2.6972	2.1460	2.1460	2.0868	2.0868
H9	3.8346	4.8503	4.1372	3.3307	3.3307	2.0420	2.0420	1.0173		4.1719	4.1719	3.6023	3.6023	2.4562	2.4562	2.3413	2.3413
H10	2.1759	2.5364	2.4683	1.0957	3.4779	3.8909	2.1626	3.3930	4.1719		4.3190	1.7679	3.8260	4.1133	2.4619	4.9276	2.5131
H11	2.1759	2.5364	2.4683	3.4779	1.0957	2.1626	3.8909	3.3930	4.1719	4.3190		3.8260	1.7679	2.4619	4.1133	2.5131	4.9276
H12	2.1642	2.4850	3.0634	1.0958	2.8152	3.3252	2.1448	2.6972	3.6023	1.7679	3.8260		2.6657	4.0041	3.0547	4.1385	2.4574
H13	2.1642	2.4850	3.0634	2.8152	1.0958	2.1448	3.3252	2.6972	3.6023	3.8260	1.7679	2.6657		3.0547	4.0041	2.4574	4.1385
H14	2.7959	3.8029	2.6337	3.3163	2.1577	1.1071	2.7048	2.1460	2.4562	4.1133	2.4619	4.0041	3.0547		2.5141	1.7735	3.6882
H15	2.7959	3.8029	2.6337	2.1577	3.3163	2.7048	1.1071	2.1460	2.4562	2.4619	4.1133	3.0547	4.0041	2.5141		3.6882	1.7735
H16	3.4707	4.3127	3.8075	3.8983	2.1687	1.0945	3.3577	2.0868	2.3413	4.9276	2.5131	4.1385	2.4574	1.7735	3.6882		4.1596
H17	3.4707	4.3127	3.8075	2.1687	3.8983	3.3577	1.0945	2.0868	2.3413	2.5131	4.9276	2.4574	4.1385	3.6882	1.7735	4.1596

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.511		C1	C4	H10	110.629
C1	C4	H12	109.697		C1	C5	C6	110.511
C1	C5	H11	110.629		C1	C5	H13	109.697
H2	C1	H3	106.666		H2	C1	C4	110.593
H2	C1	C5	110.593		H3	C1	C4	109.084
H3	C1	C5	109.084		C4	C1	C5	110.715
C4	C7	N8	109.365		C4	C7	H15	108.843
C4	C7	H17	110.438		C5	C6	N8	109.365
C5	C6	H14	108.843		C5	C6	H16	110.438
C6	C5	H11	109.886		C6	C5	H13	108.489
C6	N8	C7	111.647		C6	N8	H9	109.448
C7	C4	H10	109.886		C7	C4	H12	108.489
C7	N8	H9	109.448		N8	C6	H14	112.423
N8	C6	H16	108.435		N8	C7	H15	112.423
N8	C7	H17	108.435		H10	C4	H12	107.556
H11	C5	H13	107.556		H14	C6	H16	107.321
H15	C7	H17	107.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.291
2	H	0.146
3	H	0.137
4	C	-0.275
5	C	-0.275
6	C	-0.131
7	C	-0.131
8	N	-0.609
9	H	0.311
10	H	0.141
11	H	0.141
12	H	0.153
13	H	0.153
14	H	0.117
15	H	0.117
16	H	0.148
17	H	0.148

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.707	0.312	0.000
y	0.312	8.638	0.000
z	0.000	0.000	9.080

<r²> (average value of r²) Ų

<r2>	157.992
(<r2>)1/2	12.569

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-251.584772
Energy at 298.15K	-251.599140
HF Energy	-251.316305
Nuclear repulsion energy	258.483609

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 B2PLYP/6-31G*

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'	3489	3312	2.11
2	A'	3121	2963	70.89
3	A'	3110	2952	51.27
4	A'	3102	2945	44.41
5	A'	3064	2908	49.68
6	A'	3057	2902	21.68
7	A'	3053	2898	22.21
8	A'	1551	1472	1.87
9	A'	1535	1457	9.90
10	A'	1532	1454	1.15
11	A'	1431	1358	6.78
12	A'	1416	1344	0.52
13	A'	1369	1299	0.37
14	A'	1310	1243	9.88
15	A'	1222	1160	3.89
16	A'	1070	1016	0.93
17	A'	1035	982	8.05
18	A'	944	896	22.84
19	A'	881	836	33.46
20	A'	835	792	4.25
21	A'	796	756	92.16
22	A'	561	532	2.12
23	A'	441	419	1.01
24	A'	396	376	5.69
25	A'	245	233	4.76
26	A"	3119	2961	34.34
27	A"	3101	2944	71.21
28	A"	3060	2905	11.51
29	A"	3051	2896	32.79
30	A"	1534	1456	2.91
31	A"	1530	1453	3.50
32	A"	1512	1435	6.93
33	A"	1416	1344	1.69
34	A"	1404	1333	2.80
35	A"	1380	1310	0.86
36	A"	1328	1260	0.87
37	A"	1240	1177	11.99
38	A"	1148	1090	20.36
39	A"	1142	1084	0.20
40	A"	1085	1030	3.31
41	A"	970	921	4.78
42	A"	892	847	0.00
43	A"	824	782	0.13
44	A"	459	436	0.88
45	A"	240	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35500.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33697.4 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 B2PLYP/6-31G*

A	B	C
0.14997	0.14643	0.08442

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	1.326	0.000
H2	0.575	2.419	0.000
H3	1.711	1.075	0.000
C4	-0.009	0.746	1.263
C5	-0.009	0.746	-1.263
C6	-0.009	-0.790	-1.215
C7	-0.009	-0.790	1.215
N8	-0.603	-1.350	0.000
H9	-1.604	-1.166	0.000
H10	0.511	1.099	2.162
H11	0.511	1.099	-2.162
H12	-1.046	1.102	1.335
H13	-1.046	1.102	-1.335
H14	1.026	-1.151	-1.271
H15	1.026	-1.151	1.271
H16	-0.537	-1.205	-2.080
H17	-0.537	-1.205	2.080

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0955	1.0982	1.5348	1.5348	2.5248	2.5248	2.9512	3.3547	2.1782	2.1782	2.1639	2.1639	2.8107	2.8107	3.4812	3.4812
H2	1.0955		1.7597	2.1762	2.1762	3.4805	3.4805	3.9490	4.1957	2.5344	2.5344	2.4793	2.4793	3.8169	3.8169	4.3240	4.3240
H3	1.0982	1.7597		2.1596	2.1596	2.8131	2.8131	3.3523	4.0019	2.4733	2.4733	3.0636	3.0636	2.6541	2.6541	3.8181	3.8181
C4	1.5348	2.1762	2.1596		2.5265	2.9154	1.5369	2.5185	2.7923	1.0969	3.4828	1.0983	2.8204	3.3313	2.1617	3.9065	2.1801
C5	1.5348	2.1762	2.1596	2.5265		1.5369	2.9154	2.5185	2.7923	3.4828	1.0969	2.8204	1.0983	2.1617	3.3313	2.1801	3.9065
C6	2.5248	3.4805	2.8131	2.9154	1.5369		2.4291	1.4635	2.0398	3.9040	2.1762	3.3399	2.1604	1.0980	2.7171	1.0950	3.3618
C7	2.5248	3.4805	2.8131	1.5369	2.9154	2.4291		1.4635	2.0398	2.1762	3.9040	2.1604	3.3399	2.7171	1.0980	3.3618	1.0950
N8	2.9512	3.9490	3.3523	2.5185	2.5185	1.4635	1.4635		1.0178	3.4516	3.4516	2.8267	2.8267	2.0761	2.0761	2.0857	2.0857
H9	3.3547	4.1957	4.0019	2.7923	2.7923	2.0398	2.0398	1.0178		3.7787	3.7787	2.6904	2.6904	2.9214	2.9214	2.3379	2.3379
H10	2.1782	2.5344	2.4733	1.0969	3.4828	3.9040	2.1762	3.4516	3.7787		4.3247	1.7628	3.8286	4.1376	2.4743	4.9396	2.5323
H11	2.1782	2.5344	2.4733	3.4828	1.0969	2.1762	3.9040	3.4516	3.7787	4.3247		3.8286	1.7628	2.4743	4.1376	2.5323	4.9396
H12	2.1639	2.4793	3.0636	1.0983	2.8204	3.3399	2.1604	2.8267	2.6904	1.7628	3.8286		2.6709	4.0206	3.0616	4.1526	2.4769
H13	2.1639	2.4793	3.0636	2.8204	1.0983	2.1604	3.3399	2.8267	2.6904	3.8286	1.7628	2.6709		3.0616	4.0206	2.4769	4.1526
H14	2.8107	3.8169	2.6541	3.3313	2.1617	1.0980	2.7171	2.0761	2.9214	4.1376	2.4743	4.0206	3.0616		2.5429	1.7600	3.6978
H15	2.8107	3.8169	2.6541	2.1617	3.3313	2.7171	1.0980	2.0761	2.9214	2.4743	4.1376	3.0616	4.0206	2.5429		3.6978	1.7600
H16	3.4812	4.3240	3.8181	3.9065	2.1801	1.0950	3.3618	2.0857	2.3379	4.9396	2.5323	4.1526	2.4769	1.7600	3.6978		4.1592
H17	3.4812	4.3240	3.8181	2.1801	3.9065	3.3618	1.0950	2.0857	2.3379	2.5323	4.9396	2.4769	4.1526	3.6978	1.7600	4.1592

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.562		C1	C4	H10	110.623
C1	C4	H12	109.412		C1	C5	C6	110.562
C1	C5	H11	110.623		C1	C5	H13	109.412
H2	C1	H3	106.668		H2	C1	C4	110.549
H2	C1	C5	110.549		H3	C1	C4	109.085
H3	C1	C5	109.085		C4	C1	C5	110.795
C4	C7	N8	114.134		C4	C7	H15	109.116
C4	C7	H17	110.740		C5	C6	N8	114.134
C5	C6	H14	109.116		C5	C6	H16	110.740
C6	C5	H11	110.313		C6	C5	H13	108.998
C6	N8	C7	112.181		C6	N8	H9	109.270
C7	C4	H10	110.313		C7	C4	H12	108.998
C7	N8	H9	109.270		N8	C6	H14	107.435
N8	C6	H16	108.358		N8	C7	H15	107.435
N8	C7	H17	108.358		H10	C4	H12	106.842
H11	C5	H13	106.842		H14	C6	H16	106.752
H15	C7	H17	106.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.283
2	H	0.147
3	H	0.140
4	C	-0.288
5	C	-0.288
6	C	-0.145
7	C	-0.145
8	N	-0.589
9	H	0.301
10	H	0.143
11	H	0.143
12	H	0.134
13	H	0.134
14	H	0.148
15	H	0.148
16	H	0.151
17	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.008	0.245	0.000
y	0.245	8.170	0.000
z	0.000	0.000	9.095

<r²> (average value of r²) Ų

<r2>	158.627
(<r2>)1/2	12.595