All results from a given calculation for C₅H₁₁N (Piperidine)

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-250.080552
Energy at 298.15K	-250.095229
Nuclear repulsion energy	259.272302

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/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'	3818	3447	0.52
2	A'	3244	2929	120.29
3	A'	3236	2922	18.54
4	A'	3219	2907	78.35
5	A'	3189	2879	11.34
6	A'	3166	2858	32.92
7	A'	3085	2786	158.18
8	A'	1677	1514	3.59
9	A'	1654	1494	4.44
10	A'	1650	1490	6.24
11	A'	1570	1418	3.53
12	A'	1528	1380	0.74
13	A'	1443	1303	1.17
14	A'	1417	1279	3.87
15	A'	1294	1168	4.75
16	A'	1156	1044	10.81
17	A'	1143	1032	1.09
18	A'	970	875	7.15
19	A'	949	857	6.28
20	A'	872	788	1.55
21	A'	727	657	86.74
22	A'	575	519	68.16
23	A'	463	418	25.12
24	A'	408	368	4.31
25	A'	249	225	2.55
26	A"	3238	2923	38.11
27	A"	3230	2917	78.31
28	A"	3188	2879	52.72
29	A"	3079	2780	24.76
30	A"	1667	1505	2.07
31	A"	1652	1492	3.37
32	A"	1639	1480	4.75
33	A"	1525	1377	2.64
34	A"	1517	1370	3.65
35	A"	1502	1356	28.25
36	A"	1423	1285	1.73
37	A"	1314	1186	5.13
38	A"	1299	1173	7.18
39	A"	1245	1124	22.16
40	A"	1163	1050	1.29
41	A"	1085	979	1.16
42	A"	946	854	0.16
43	A"	908	820	0.58
44	A"	492	444	1.07
45	A"	259	234	0.33

Unscaled Zero Point Vibrational Energy (zpe) 37536.2 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 33891.5 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/6-31G

A	B	C
0.14961	0.14945	0.08431

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.638	1.322	0.000
H2	0.574	2.406	0.000
H3	1.697	1.071	0.000
C4	-0.019	0.751	1.264
C5	-0.019	0.751	-1.264
C6	-0.019	-0.778	-1.232
C7	-0.019	-0.778	1.232
N8	-0.645	-1.238	0.000
H9	-0.896	-2.202	0.000
H10	0.499	1.103	2.151
H11	0.499	1.103	-2.151
H12	-1.046	1.096	1.326
H13	-1.046	1.096	-1.326
H14	1.010	-1.138	-1.328
H15	1.010	-1.138	1.328
H16	-0.578	-1.171	-2.073
H17	-0.578	-1.171	2.073

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0853	1.0885	1.5353	1.5353	2.5220	2.5220	2.8636	3.8436	2.1671	2.1671	2.1560	2.1560	2.8201	2.8201	3.4628	3.4628
H2	1.0853		1.7442	2.1652	2.1652	3.4647	3.4647	3.8421	4.8364	2.5163	2.5163	2.4701	2.4701	3.8090	3.8090	4.2914	4.2914
H3	1.0885	1.7442		2.1560	2.1560	2.8079	2.8079	3.2891	4.1760	2.4629	2.4629	3.0477	3.0477	2.6675	2.6675	3.8079	3.8079
C4	1.5353	2.1652	2.1560		2.5290	2.9277	1.5291	2.4386	3.3299	1.0858	3.4729	1.0852	2.8083	3.3688	2.1520	3.8915	2.1588
C5	1.5353	2.1652	2.1560	2.5290		1.5291	2.9277	2.4386	3.3299	3.4729	1.0858	2.8083	1.0852	2.1520	3.3688	2.1588	3.8915
C6	2.5220	3.4647	2.8079	2.9277	1.5291		2.4648	1.4567	2.0775	3.9058	2.1563	3.3334	2.1385	1.0948	2.7831	1.0829	3.3749
C7	2.5220	3.4647	2.8079	1.5291	2.9277	2.4648		1.4567	2.0775	2.1563	3.9058	2.1385	3.3334	2.7831	1.0948	3.3749	1.0829
N8	2.8636	3.8421	3.2891	2.4386	2.4386	1.4567	1.4567		0.9962	3.3788	3.3788	2.7142	2.7142	2.1243	2.1243	2.0748	2.0748
H9	3.8436	4.8364	4.1760	3.3299	3.3299	2.0775	2.0775	0.9962		4.1829	4.1829	3.5576	3.5576	2.5553	2.5553	2.3366	2.3366
H10	2.1671	2.5163	2.4629	1.0858	3.4729	3.9058	2.1563	3.3788	4.1829		4.3029	1.7518	3.8058	4.1700	2.4412	4.9167	2.5173
H11	2.1671	2.5163	2.4629	3.4729	1.0858	2.1563	3.9058	3.3788	4.1829	4.3029		3.8058	1.7518	2.4412	4.1700	2.5173	4.9167
H12	2.1560	2.4701	3.0477	1.0852	2.8083	3.3334	2.1385	2.7142	3.5576	1.7518	3.8058		2.6528	4.0328	3.0360	4.1125	2.4322
H13	2.1560	2.4701	3.0477	2.8083	1.0852	2.1385	3.3334	2.7142	3.5576	3.8058	1.7518	2.6528		3.0360	4.0328	2.4322	4.1125
H14	2.8201	3.8090	2.6675	3.3688	2.1520	1.0948	2.7831	2.1243	2.5553	4.1700	2.4412	4.0328	3.0360		2.6562	1.7541	3.7533
H15	2.8201	3.8090	2.6675	2.1520	3.3688	2.7831	1.0948	2.1243	2.5553	2.4412	4.1700	3.0360	4.0328	2.6562		3.7533	1.7541
H16	3.4628	4.2914	3.8079	3.8915	2.1588	1.0829	3.3749	2.0748	2.3366	4.9167	2.5173	4.1125	2.4322	1.7541	3.7533		4.1453
H17	3.4628	4.2914	3.8079	2.1588	3.8915	3.3749	1.0829	2.0748	2.3366	2.5173	4.9167	2.4322	4.1125	3.7533	1.7541	4.1453

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.768		C1	C4	H10	110.361
C1	C4	H12	109.525		C1	C5	C6	110.768
C1	C5	H11	110.361		C1	C5	H13	109.525
H2	C1	H3	106.713		H2	C1	C4	110.244
H2	C1	C5	110.244		H3	C1	C4	109.325
H3	C1	C5	109.325		C4	C1	C5	110.892
C4	C7	N8	109.494		C4	C7	H15	109.079
C4	C7	H17	110.306		C5	C6	N8	109.494
C5	C6	H14	109.079		C5	C6	H16	110.306
C6	C5	H11	109.940		C6	C5	H13	108.579
C6	N8	C7	115.566		C6	N8	H9	114.459
C7	C4	H10	109.940		C7	C4	H12	108.579
C7	N8	H9	114.459		N8	C6	H14	111.951
N8	C6	H16	108.679		N8	C7	H15	111.951
N8	C7	H17	108.679		H10	C4	H12	107.592
H11	C5	H13	107.592		H14	C6	H16	107.310
H15	C7	H17	107.310

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.314
2	H	0.157
3	H	0.145
4	C	-0.288
5	C	-0.288
6	C	-0.085
7	C	-0.085
8	N	-0.763
9	H	0.323
10	H	0.147
11	H	0.147
12	H	0.164
13	H	0.164
14	H	0.125
15	H	0.125
16	H	0.162
17	H	0.162

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

	x	y	z	Total
	0.705	-0.548	0.000	0.892
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.654 0.238 0.000 y 0.238 -36.852 0.000 z 0.000 0.000 -38.140

Traceless   x y z x -4.158 0.238 0.000 y 0.238 3.045 0.000 z 0.000 0.000 1.113

Polar 3z2-r2 2.225 x2-y2 -4.802 xy 0.238 xz 0.000 yz 0.000

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

	x	y	z
x	7.456	0.321	0.000
y	0.321	8.179	0.000
z	0.000	0.000	8.664

<r²> (average value of r²) Ų

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-250.078975
Energy at 298.15K	-250.093611
Nuclear repulsion energy	258.863311

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/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'	3802	3432	0.66
2	A'	3249	2934	72.43
3	A'	3225	2912	105.16
4	A'	3219	2906	60.38
5	A'	3186	2876	55.02
6	A'	3169	2861	37.54
7	A'	3166	2859	19.33
8	A'	1664	1502	4.29
9	A'	1652	1492	9.00
10	A'	1649	1488	2.79
11	A'	1545	1395	1.90
12	A'	1519	1372	1.47
13	A'	1468	1325	0.41
14	A'	1405	1269	7.35
15	A'	1309	1182	1.67
16	A'	1147	1036	3.93
17	A'	1104	997	9.31
18	A'	969	875	5.06
19	A'	941	850	16.07
20	A'	869	785	3.74
21	A'	663	599	176.81
22	A'	608	549	25.49
23	A'	473	427	5.00
24	A'	398	359	16.06
25	A'	249	225	8.88
26	A"	3246	2931	50.61
27	A"	3216	2904	91.39
28	A"	3181	2872	9.73
29	A"	3167	2859	31.85
30	A"	1653	1493	5.13
31	A"	1648	1488	2.46
32	A"	1635	1476	11.09
33	A"	1527	1379	1.22
34	A"	1513	1366	1.04
35	A"	1504	1358	1.84
36	A"	1426	1287	0.44
37	A"	1337	1207	16.90
38	A"	1249	1128	4.07
39	A"	1229	1110	21.32
40	A"	1162	1049	2.27
41	A"	1056	953	5.26
42	A"	938	847	0.00
43	A"	894	807	0.34
44	A"	496	448	0.83
45	A"	250	226	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37486.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 33846.6 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/6-31G

A	B	C
0.14871	0.14809	0.08425

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	1.319	0.000
H2	0.581	2.403	0.000
H3	1.702	1.067	0.000
C4	-0.012	0.747	1.267
C5	-0.012	0.747	-1.267
C6	-0.012	-0.789	-1.229
C7	-0.012	-0.789	1.229
N8	-0.591	-1.320	0.000
H9	-1.588	-1.348	0.000
H10	0.508	1.100	2.153
H11	0.508	1.100	-2.153
H12	-1.037	1.104	1.337
H13	-1.037	1.104	-1.337
H14	1.010	-1.151	-1.303
H15	1.010	-1.151	1.303
H16	-0.553	-1.198	-2.073
H17	-0.553	-1.198	2.073

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0853	1.0885	1.5369	1.5369	2.5262	2.5262	2.9137	3.4774	2.1686	2.1686	2.1578	2.1578	2.8166	2.8166	3.4729	3.4729
H2	1.0853		1.7437	2.1677	2.1677	3.4708	3.4708	3.9030	4.3328	2.5177	2.5177	2.4681	2.4681	3.8092	3.8092	4.3063	4.3063
H3	1.0885	1.7437		2.1552	2.1552	2.8091	2.8091	3.3102	4.0814	2.4624	2.4624	3.0481	3.0481	2.6640	2.6640	3.8093	3.8093
C4	1.5369	2.1677	2.1552		2.5343	2.9304	1.5360	2.4928	2.9119	1.0861	3.4776	1.0881	2.8212	3.3540	2.1555	3.9025	2.1732
C5	1.5369	2.1677	2.1552	2.5343		1.5360	2.9304	2.4928	2.9119	3.4776	1.0861	2.8212	1.0881	2.1555	3.3540	2.1732	3.9025
C6	2.5262	3.4708	2.8091	2.9304	1.5360		2.4576	1.4587	2.0754	3.9083	2.1660	3.3489	2.1552	1.0863	2.7538	1.0829	3.3706
C7	2.5262	3.4708	2.8091	1.5360	2.9304	2.4576		1.4587	2.0754	2.1660	3.9083	2.1552	3.3489	2.7538	1.0863	3.3706	1.0829
N8	2.9137	3.9030	3.3102	2.4928	2.4928	1.4587	1.4587		0.9973	3.4207	3.4207	2.8040	2.8040	2.0706	2.0706	2.0769	2.0769
H9	3.4774	4.3328	4.0814	2.9119	2.9119	2.0754	2.0754	0.9973		3.8758	3.8758	2.8466	2.8466	2.9126	2.9126	2.3217	2.3217
H10	2.1686	2.5177	2.4624	1.0861	3.4776	3.9083	2.1660	3.4207	3.8758		4.3064	1.7475	3.8166	4.1548	2.4581	4.9258	2.5319
H11	2.1686	2.5177	2.4624	3.4776	1.0861	2.1660	3.9083	3.4207	3.8758	4.3064		3.8166	1.7475	2.4581	4.1548	2.5319	4.9258
H12	2.1578	2.4681	3.0481	1.0881	2.8212	3.3489	2.1552	2.8040	2.8466	1.7475	3.8166		2.6734	4.0300	3.0455	4.1419	2.4643
H13	2.1578	2.4681	3.0481	2.8212	1.0881	2.1552	3.3489	2.8040	2.8466	3.8166	1.7475	2.6734		3.0455	4.0300	2.4643	4.1419
H14	2.8166	3.8092	2.6640	3.3540	2.1555	1.0863	2.7538	2.0706	2.9126	4.1548	2.4581	4.0300	3.0455		2.6055	1.7428	3.7201
H15	2.8166	3.8092	2.6640	2.1555	3.3540	2.7538	1.0863	2.0706	2.9126	2.4581	4.1548	3.0455	4.0300	2.6055		3.7201	1.7428
H16	3.4729	4.3063	3.8093	3.9025	2.1732	1.0829	3.3706	2.0769	2.3217	4.9258	2.5319	4.1419	2.4643	1.7428	3.7201		4.1457
H17	3.4729	4.3063	3.8093	2.1732	3.9025	3.3706	1.0829	2.0769	2.3217	2.5319	4.9258	2.4643	4.1419	3.7201	1.7428	4.1457

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	C7	110.594		C1	C4	H10	110.351
C1	C4	H12	109.389		C1	C5	C6	110.594
C1	C5	H11	110.351		C1	C5	H13	109.389
H2	C1	H3	106.670		H2	C1	C4	110.329
H2	C1	C5	110.329		H3	C1	C4	109.161
H3	C1	C5	109.161		C4	C1	C5	111.076
C4	C7	N8	112.667		C4	C7	H15	109.371
C4	C7	H17	110.973		C5	C6	N8	112.667
C5	C6	H14	109.371		C5	C6	H16	110.973
C6	C5	H11	110.212		C6	C5	H13	109.246
C6	N8	C7	114.781		C6	N8	H9	114.022
C7	C4	H10	110.212		C7	C4	H12	109.246
C7	N8	H9	114.022		N8	C6	H14	108.006
N8	C6	H16	108.696		N8	C7	H15	108.006
N8	C7	H17	108.696		H10	C4	H12	106.971
H11	C5	H13	106.971		H14	C6	H16	106.923
H15	C7	H17	106.923

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.306
2	H	0.158
3	H	0.149
4	C	-0.309
5	C	-0.309
6	C	-0.101
7	C	-0.101
8	N	-0.735
9	H	0.316
10	H	0.152
11	H	0.152
12	H	0.143
13	H	0.143
14	H	0.160
15	H	0.160
16	H	0.164
17	H	0.164

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

	x	y	z	Total
	-0.428	1.165	0.000	1.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -37.238 0.355 0.000 y 0.355 -44.291 0.000 z 0.000 0.000 -38.057

Traceless   x y z x 3.937 0.355 0.000 y 0.355 -6.644 0.000 z 0.000 0.000 2.707

Polar 3z2-r2 5.414 x2-y2 7.053 xy 0.355 xz 0.000 yz 0.000

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

	x	y	z
x	7.759	0.263	0.000
y	0.263	7.730	0.000
z	0.000	0.000	8.646

<r²> (average value of r²) Ų

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