All results from a given calculation for C₅H₁₁N (Piperidine)

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-248.803258
Energy at 298.15K	-248.817921
Nuclear repulsion energy	258.820645

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/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'	3709	3359	0.33
2	A'	3263	2955	84.92
3	A'	3242	2936	7.84
4	A'	3233	2928	59.58
5	A'	3208	2905	12.71
6	A'	3189	2888	22.03
7	A'	3113	2819	124.66
8	A'	1683	1524	4.73
9	A'	1656	1500	4.23
10	A'	1651	1495	8.23
11	A'	1559	1412	1.50
12	A'	1515	1372	1.99
13	A'	1437	1302	0.34
14	A'	1423	1288	3.22
15	A'	1274	1154	2.97
16	A'	1152	1043	13.18
17	A'	1112	1007	0.51
18	A'	967	876	8.12
19	A'	926	838	1.81
20	A'	847	767	0.72
21	A'	747	677	97.26
22	A'	574	520	47.12
23	A'	459	415	18.89
24	A'	416	377	3.55
25	A'	255	231	2.54
26	A"	3255	2947	2.20
27	A"	3239	2933	92.51
28	A"	3208	2905	37.01
29	A"	3107	2814	17.21
30	A"	1671	1513	0.97
31	A"	1639	1485	0.66
32	A"	1631	1477	5.61
33	A"	1516	1372	0.08
34	A"	1507	1365	0.00
35	A"	1492	1351	28.07
36	A"	1426	1292	1.24
37	A"	1303	1180	0.33
38	A"	1294	1172	7.13
39	A"	1201	1088	25.68
40	A"	1126	1020	0.21
41	A"	1080	978	0.98
42	A"	914	828	0.38
43	A"	896	812	0.26
44	A"	481	436	1.18
45	A"	259	235	0.58

Unscaled Zero Point Vibrational Energy (zpe) 37425.7 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 33892.7 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 HF/3-21G

A	B	C
0.14949	0.14850	0.08446

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.666	1.314	0.000
H2	0.627	2.398	0.000
H3	1.713	1.023	0.000
C4	-0.017	0.755	1.263
C5	-0.017	0.755	-1.263
C6	-0.017	-0.780	-1.230
C7	-0.017	-0.780	1.230
N8	-0.690	-1.225	0.000
H9	-0.894	-2.208	0.000
H10	0.491	1.106	2.156
H11	0.491	1.106	-2.156
H12	-1.046	1.094	1.296
H13	-1.046	1.094	-1.296
H14	1.014	-1.137	-1.289
H15	1.014	-1.137	1.289
H16	-0.559	-1.172	-2.081
H17	-0.559	-1.172	2.081

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0847	1.0870	1.5411	1.5411	2.5225	2.5225	2.8776	3.8515	2.1726	2.1726	2.1586	2.1586	2.7910	2.7910	3.4659	3.4659
H2	1.0847		1.7524	2.1702	2.1702	3.4678	3.4678	3.8541	4.8501	2.5168	2.5168	2.4858	2.4858	3.7825	3.7825	4.2992	4.2992
H3	1.0870	1.7524		2.1594	2.1594	2.7852	2.7852	3.2900	4.1514	2.4795	2.4795	3.0495	3.0495	2.6109	2.6109	3.7834	3.7834
C4	1.5411	2.1702	2.1594		2.5266	2.9277	1.5354	2.4426	3.3380	1.0850	3.4741	1.0836	2.7790	3.3405	2.1550	3.8980	2.1626
C5	1.5411	2.1702	2.1594	2.5266		1.5354	2.9277	2.4426	3.3380	3.4741	1.0850	2.7790	1.0836	2.1550	3.3405	2.1626	3.8980
C6	2.5225	3.4678	2.7852	2.9277	1.5354		2.4594	1.4703	2.0782	3.9082	2.1613	3.3088	2.1386	1.0927	2.7451	1.0829	3.3780
C7	2.5225	3.4678	2.7852	1.5354	2.9277	2.4594		1.4703	2.0782	2.1613	3.9082	2.1386	3.3088	2.7451	1.0927	3.3780	1.0829
N8	2.8776	3.8541	3.2900	2.4426	2.4426	1.4703	1.4703		1.0042	3.3866	3.3866	2.6797	2.6797	2.1380	2.1380	2.0862	2.0862
H9	3.8515	4.8501	4.1514	3.3380	3.3380	2.0782	2.0782	1.0042		4.1884	4.1884	3.5499	3.5499	2.5392	2.5392	2.3489	2.3489
H10	2.1726	2.5168	2.4795	1.0850	3.4741	3.9082	2.1613	3.3866	4.1884		4.3110	1.7610	3.7782	4.1437	2.4606	4.9237	2.5092
H11	2.1726	2.5168	2.4795	3.4741	1.0850	2.1613	3.9082	3.3866	4.1884	4.3110		3.7782	1.7610	2.4606	4.1437	2.5092	4.9237
H12	2.1586	2.4858	3.0495	1.0836	2.7790	3.3088	2.1386	2.6797	3.5499	1.7610	3.7782		2.5918	3.9878	3.0364	4.0961	2.4471
H13	2.1586	2.4858	3.0495	2.7790	1.0836	2.1386	3.3088	2.6797	3.5499	3.7782	1.7610	2.5918		3.0364	3.9878	2.4471	4.0961
H14	2.7910	3.7825	2.6109	3.3405	2.1550	1.0927	2.7451	2.1380	2.5392	4.1437	2.4606	3.9878	3.0364		2.5785	1.7613	3.7197
H15	2.7910	3.7825	2.6109	2.1550	3.3405	2.7451	1.0927	2.1380	2.5392	2.4606	4.1437	3.0364	3.9878	2.5785		3.7197	1.7613
H16	3.4659	4.2992	3.7834	3.8980	2.1626	1.0829	3.3780	2.0862	2.3489	4.9237	2.5092	4.0961	2.4471	1.7613	3.7197		4.1629
H17	3.4659	4.2992	3.7834	2.1626	3.8980	3.3780	1.0829	2.0862	2.3489	2.5092	4.9237	2.4471	4.0961	3.7197	1.7613	4.1629

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.150		C1	C4	H10	110.442
C1	C4	H12	109.413		C1	C5	C6	110.150
C1	C5	H11	110.442		C1	C5	H13	109.413
H2	C1	H3	107.588		H2	C1	C4	110.263
H2	C1	C5	110.263		H3	C1	C4	109.281
H3	C1	C5	109.281		C4	C1	C5	110.115
C4	C7	N8	108.696		C4	C7	H15	109.002
C4	C7	H17	110.165		C5	C6	N8	108.696
C5	C6	H14	109.002		C5	C6	H16	110.165
C6	C5	H11	109.945		C6	C5	H13	108.249
C6	N8	C7	113.518		C6	N8	H9	112.896
C7	C4	H10	109.945		C7	C4	H12	108.249
C7	N8	H9	112.896		N8	C6	H14	112.223
N8	C6	H16	108.640		N8	C7	H15	112.223
N8	C7	H17	108.640		H10	C4	H12	108.594
H11	C5	H13	108.594		H14	C6	H16	108.108
H15	C7	H17	108.108

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.418
2	H	0.209
3	H	0.199
4	C	-0.404
5	C	-0.404
6	C	-0.183
7	C	-0.183
8	N	-0.722
9	H	0.301
10	H	0.199
11	H	0.199
12	H	0.220
13	H	0.220
14	H	0.172
15	H	0.172
16	H	0.212
17	H	0.212

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

	x	y	z	Total
	0.776	-0.575	0.000	0.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.604 0.068 0.000 y 0.068 -36.907 0.000 z 0.000 0.000 -38.073

Traceless   x y z x -4.114 0.068 0.000 y 0.068 2.932 0.000 z 0.000 0.000 1.182

Polar 3z2-r2 2.365 x2-y2 -4.697 xy 0.068 xz 0.000 yz 0.000

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

	x	y	z
x	7.061	0.362	0.000
y	0.362	7.938	0.000
z	0.000	0.000	8.360

<r²> (average value of r²) Ų

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

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-248.802747
Energy at 298.15K	-248.817392
Nuclear repulsion energy	258.319586

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/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'	3685	3337	0.19
2	A'	3256	2948	86.21
3	A'	3241	2935	46.76
4	A'	3233	2928	37.06
5	A'	3206	2904	43.15
6	A'	3191	2889	24.79
7	A'	3189	2888	16.56
8	A'	1668	1510	5.62
9	A'	1655	1499	11.88
10	A'	1651	1495	2.29
11	A'	1533	1388	0.32
12	A'	1509	1367	1.27
13	A'	1459	1321	0.03
14	A'	1408	1275	6.97
15	A'	1292	1170	2.03
16	A'	1137	1030	5.42
17	A'	1071	970	4.28
18	A'	965	874	20.53
19	A'	922	835	6.58
20	A'	846	766	9.79
21	A'	728	659	177.95
22	A'	598	542	1.94
23	A'	465	421	3.02
24	A'	411	372	9.52
25	A'	256	232	6.71
26	A"	3252	2945	26.48
27	A"	3233	2927	79.36
28	A"	3202	2899	12.61
29	A"	3189	2888	21.85
30	A"	1652	1496	2.82
31	A"	1649	1493	0.92
32	A"	1625	1472	10.14
33	A"	1514	1371	0.07
34	A"	1503	1361	1.07
35	A"	1498	1357	1.66
36	A"	1430	1295	0.28
37	A"	1326	1201	8.77
38	A"	1247	1130	1.79
39	A"	1183	1072	25.82
40	A"	1126	1020	0.79
41	A"	1044	945	7.08
42	A"	906	820	0.02
43	A"	881	798	0.13
44	A"	488	442	1.06
45	A"	252	228	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37384.9 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 33855.7 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 HF/3-21G

A	B	C
0.14835	0.14700	0.08424

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

Geometric Data calculated at HF/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	1.310	0.000
H2	0.632	2.394	0.000
H3	1.716	1.018	0.000
C4	-0.011	0.751	1.267
C5	-0.011	0.751	-1.267
C6	-0.011	-0.791	-1.228
C7	-0.011	-0.791	1.228
N8	-0.622	-1.326	0.000
H9	-1.623	-1.223	0.000
H10	0.501	1.100	2.157
H11	0.501	1.100	-2.157
H12	-1.036	1.108	1.311
H13	-1.036	1.108	-1.311
H14	1.012	-1.148	-1.269
H15	1.012	-1.148	1.269
H16	-0.537	-1.199	-2.083
H17	-0.537	-1.199	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0846	1.0870	1.5426	1.5426	2.5273	2.5273	2.9359	3.4162	2.1741	2.1741	2.1604	2.1604	2.7881	2.7881	3.4767	3.4767
H2	1.0846		1.7514	2.1725	2.1725	3.4742	3.4742	3.9265	4.2628	2.5191	2.5191	2.4816	2.4816	3.7823	3.7823	4.3146	4.3146
H3	1.0870	1.7514		2.1582	2.1582	2.7867	2.7867	3.3114	4.0215	2.4774	2.4774	3.0498	3.0498	2.6077	2.6077	3.7853	3.7853
C4	1.5426	2.1725	2.1582		2.5331	2.9327	1.5422	2.5083	2.8456	1.0852	3.4795	1.0867	2.7968	3.3289	2.1572	3.9109	2.1779
C5	1.5426	2.1725	2.1582	2.5331		1.5422	2.9327	2.5083	2.8456	3.4795	1.0852	2.7968	1.0867	2.1572	3.3289	2.1779	3.9109
C6	2.5273	3.4742	2.7867	2.9327	1.5422		2.4565	1.4727	2.0721	3.9118	2.1686	3.3323	2.1595	1.0847	2.7222	1.0829	3.3772
C7	2.5273	3.4742	2.7867	1.5422	2.9327	2.4565		1.4727	2.0721	2.1686	3.9118	2.1595	3.3323	2.7222	1.0847	3.3772	1.0829
N8	2.9359	3.9265	3.3114	2.5083	2.5083	1.4727	1.4727		1.0061	3.4357	3.4357	2.7954	2.7954	2.0769	2.0769	2.0884	2.0884
H9	3.4162	4.2628	4.0215	2.8456	2.8456	2.0721	2.0721	1.0061		3.8160	3.8160	2.7375	2.7375	2.9259	2.9259	2.3492	2.3492
H10	2.1741	2.5191	2.4774	1.0852	3.4795	3.9118	2.1686	3.4357	3.8160		4.3147	1.7548	3.7936	4.1300	2.4715	4.9337	2.5236
H11	2.1741	2.5191	2.4774	3.4795	1.0852	2.1686	3.9118	3.4357	3.8160	4.3147		3.7936	1.7548	2.4715	4.1300	2.5236	4.9337
H12	2.1604	2.4816	3.0498	1.0867	2.7968	3.3323	2.1595	2.7954	2.7375	1.7548	3.7936		2.6217	3.9927	3.0478	4.1336	2.4831
H13	2.1604	2.4816	3.0498	2.7968	1.0867	2.1595	3.3323	2.7954	2.7375	3.7936	1.7548	2.6217		3.0478	3.9927	2.4831	4.1336
H14	2.7881	3.7823	2.6077	3.3289	2.1572	1.0847	2.7222	2.0769	2.9259	4.1300	2.4715	3.9927	3.0478		2.5376	1.7505	3.6925
H15	2.7881	3.7823	2.6077	2.1572	3.3289	2.7222	1.0847	2.0769	2.9259	2.4715	4.1300	3.0478	3.9927	2.5376		3.6925	1.7505
H16	3.4767	4.3146	3.7853	3.9109	2.1779	1.0829	3.3772	2.0884	2.3492	4.9337	2.5236	4.1336	2.4831	1.7505	3.6925		4.1655
H17	3.4767	4.3146	3.7853	2.1779	3.9109	3.3772	1.0829	2.0884	2.3492	2.5236	4.9337	2.4831	4.1336	3.6925	1.7505	4.1655

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.022		C1	C4	H10	110.440
C1	C4	H12	109.277		C1	C5	C6	110.022
C1	C5	H11	110.440		C1	C5	H13	109.277
H2	C1	H3	107.509		H2	C1	C4	110.351
H2	C1	C5	110.351		H3	C1	C4	109.093
H3	C1	C5	109.093		C4	C1	C5	110.379
C4	C7	N8	112.583		C4	C7	H15	109.166
C4	C7	H17	110.910		C5	C6	N8	112.583
C5	C6	H14	109.166		C5	C6	H16	110.910
C6	C5	H11	110.033		C6	C5	H13	109.234
C6	N8	C7	113.032		C6	N8	H9	112.057
C7	C4	H10	110.033		C7	C4	H12	109.234
C7	N8	H9	112.057		N8	C6	H14	107.643
N8	C6	H16	108.651		N8	C7	H15	107.643
N8	C7	H17	108.651		H10	C4	H12	107.792
H11	C5	H13	107.792		H14	C6	H16	107.720
H15	C7	H17	107.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.411
2	H	0.210
3	H	0.202
4	C	-0.432
5	C	-0.432
6	C	-0.191
7	C	-0.191
8	N	-0.706
9	H	0.294
10	H	0.204
11	H	0.204
12	H	0.198
13	H	0.198
14	H	0.212
15	H	0.212
16	H	0.214
17	H	0.214

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

	x	y	z	Total
	-0.280	1.233	0.000	1.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.274 -0.213 0.000 y -0.213 -44.471 0.000 z 0.000 0.000 -37.982

Traceless   x y z x 3.952 -0.213 0.000 y -0.213 -6.843 0.000 z 0.000 0.000 2.891

Polar 3z2-r2 5.782 x2-y2 7.197 xy -0.213 xz 0.000 yz 0.000

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

	x	y	z
x	7.435	0.240	0.000
y	0.240	7.370	0.000
z	0.000	0.000	8.364

<r²> (average value of r²) Ų

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