CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	NH equatorial	¹A^'
1	2	no	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-251.867014
Energy at 298.15K	-251.881372
Nuclear repulsion energy	259.490290

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3407	1.20
2	A'	3085	2970	93.05
3	A'	3073	2958	7.14
4	A'	3068	2953	72.51
5	A'	3035	2921	17.06
6	A'	3016	2904	32.38
7	A'	2903	2795	174.67
8	A'	1515	1458	2.95
9	A'	1500	1444	8.85
10	A'	1491	1436	10.29
11	A'	1431	1377	1.23
12	A'	1386	1334	0.48
13	A'	1325	1276	0.75
14	A'	1298	1249	3.01
15	A'	1170	1126	5.87
16	A'	1072	1032	8.27
17	A'	1059	1020	6.64
18	A'	920	885	1.50
19	A'	877	844	17.96
20	A'	834	803	0.64
21	A'	780	750	85.72
22	A'	543	523	22.07
23	A'	435	418	7.79
24	A'	396	381	1.27
25	A'	247	238	1.55
26	A"	3079	2964	18.85
27	A"	3070	2956	97.39
28	A"	3035	2922	29.63
29	A"	2897	2789	33.74
30	A"	1508	1452	1.43
31	A"	1498	1442	1.61
32	A"	1480	1425	5.38
33	A"	1387	1335	0.02
34	A"	1368	1317	15.38
35	A"	1353	1302	15.12
36	A"	1305	1256	2.93
37	A"	1196	1151	7.68
38	A"	1176	1132	4.72
39	A"	1154	1111	13.15
40	A"	1074	1034	2.46
41	A"	984	947	0.99
42	A"	893	859	0.52
43	A"	821	790	0.36
44	A"	450	433	0.90
45	A"	246	237	0.43

Unscaled Zero Point Vibrational Energy (zpe) 34982.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33678.0 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 B3PW91/6-311G*

A	B	C
0.15173	0.14869	0.08508

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.328	0.000
H2	0.560	2.421	0.000
H3	1.703	1.088	0.000
C4	-0.014	0.747	1.259
C5	-0.014	0.747	-1.259
C6	-0.014	-0.777	-1.208
C7	-0.014	-0.777	1.208
N8	-0.695	-1.227	0.000
H9	-0.761	-2.239	0.000
H10	0.511	1.091	2.157
H11	0.511	1.091	-2.157
H12	-1.052	1.092	1.337
H13	-1.052	1.092	-1.337
H14	1.033	-1.138	-1.260
H15	1.033	-1.138	1.260
H16	-0.539	-1.186	-2.077
H17	-0.539	-1.186	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0956	1.0990	1.5291	1.5291	2.5114	2.5114	2.8788	3.8290	2.1734	2.1734	2.1617	2.1617	2.7986	2.7986	3.4649	3.4649
H2	1.0956		1.7568	2.1722	2.1722	3.4670	3.4670	3.8585	4.8439	2.5348	2.5348	2.4802	2.4802	3.8056	3.8056	4.3056	4.3056
H3	1.0990	1.7568		2.1561	2.1561	2.8080	2.8080	3.3330	4.1399	2.4646	2.4646	3.0619	3.0619	2.6439	2.6439	3.8096	3.8096
C4	1.5291	2.1722	2.1561		2.5177	2.8996	1.5248	2.4383	3.3252	1.0958	3.4731	1.0965	2.8167	3.3158	2.1560	3.8911	2.1639
C5	1.5291	2.1722	2.1561	2.5177		1.5248	2.8996	2.4383	3.3252	3.4731	1.0958	2.8167	1.0965	2.1560	3.3158	2.1639	3.8911
C6	2.5114	3.4670	2.8080	2.8996	1.5248		2.4159	1.4579	2.0382	3.8845	2.1603	3.3238	2.1419	1.1087	2.7053	1.0949	3.3519
C7	2.5114	3.4670	2.8080	1.5248	2.8996	2.4159		1.4579	2.0382	2.1603	3.8845	2.1419	3.3238	2.7053	1.1087	3.3519	1.0949
N8	2.8788	3.8585	3.3330	2.4383	2.4383	1.4579	1.4579		1.0136	3.3885	3.3885	2.7008	2.7008	2.1406	2.1406	2.0833	2.0833
H9	3.8290	4.8439	4.1399	3.3252	3.3252	2.0382	2.0382	1.0136		4.1665	4.1665	3.6008	3.6008	2.4538	2.4538	2.3390	2.3390
H10	2.1734	2.5348	2.4646	1.0958	3.4731	3.8845	2.1603	3.3885	4.1665		4.3142	1.7648	3.8274	4.1134	2.4588	4.9212	2.5092
H11	2.1734	2.5348	2.4646	3.4731	1.0958	2.1603	3.8845	3.3885	4.1665	4.3142		3.8274	1.7648	2.4588	4.1134	2.5092	4.9212
H12	2.1617	2.4802	3.0619	1.0965	2.8167	3.3238	2.1419	2.7008	3.6008	1.7648	3.8274		2.6737	4.0081	3.0538	4.1362	2.4498
H13	2.1617	2.4802	3.0619	2.8167	1.0965	2.1419	3.3238	2.7008	3.6008	3.8274	1.7648	2.6737		3.0538	4.0081	2.4498	4.1362
H14	2.7986	3.8056	2.6439	3.3158	2.1560	1.1087	2.7053	2.1406	2.4538	4.1134	2.4588	4.0081	3.0538		2.5206	1.7726	3.6896
H15	2.7986	3.8056	2.6439	2.1560	3.3158	2.7053	1.1087	2.1406	2.4538	2.4588	4.1134	3.0538	4.0081	2.5206		3.6896	1.7726
H16	3.4649	4.3056	3.8096	3.8911	2.1639	1.0949	3.3519	2.0833	2.3390	4.9212	2.5092	4.1362	2.4498	1.7726	3.6896		4.1541
H17	3.4649	4.3056	3.8096	2.1639	3.8911	3.3519	1.0949	2.0833	2.3390	2.5092	4.9212	2.4498	4.1362	3.6896	1.7726	4.1541

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.645	C1	C4	H10	110.699
C1	C4	H12	109.740	C1	C5	C6	110.645
C1	C5	H11	110.699	C1	C5	H13	109.740
H2	C1	H3	106.353	H2	C1	C4	110.620
H2	C1	C5	110.620	H3	C1	C4	109.152
H3	C1	C5	109.152	C4	C1	C5	110.823
C4	C7	N8	109.646	C4	C7	H15	108.884
C4	C7	H17	110.301	C5	C6	N8	109.646
C5	C6	H14	108.884	C5	C6	H16	110.301
C6	C5	H11	109.962	C6	C5	H13	108.490
C6	N8	C7	111.903	C6	N8	H9	109.805
C7	C4	H10	109.962	C7	C4	H12	108.490
C7	N8	H9	109.805	N8	C6	H14	112.318
N8	C6	H16	108.552	N8	C7	H15	112.318
N8	C7	H17	108.552	H10	C4	H12	107.217
H11	C5	H13	107.217	H14	C6	H16	107.111
H15	C7	H17	107.111

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.449
2	H	0.221
3	H	0.209
4	C	-0.415
5	C	-0.415
6	C	-0.302
7	C	-0.302
8	N	-0.528
9	H	0.310
10	H	0.215
11	H	0.215
12	H	0.220
13	H	0.220
14	H	0.185
15	H	0.185
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	0.719	-0.539	0.000	0.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.358	-0.080	0.000
y	-0.080	-36.452	0.000
z	0.000	0.000	-38.058

Traceless
	x	y	z
x	-4.103	-0.080	0.000
y	-0.080	3.256	0.000
z	0.000	0.000	0.847

Polar
3z²-r²	1.694
x²-y²	-4.906
xy	-0.080
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.422	0.257	0.000
y	0.257	9.357	0.000
z	0.000	0.000	9.799

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-251.865897
Energy at 298.15K	-251.880182
Nuclear repulsion energy	258.920120

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3373	3.00
2	A'	3079	2964	78.51
3	A'	3069	2955	57.75
4	A'	3062	2948	58.88
5	A'	3020	2907	76.03
6	A'	3016	2904	19.31
7	A'	3011	2899	16.74
8	A'	1509	1453	4.11
9	A'	1493	1437	15.69
10	A'	1490	1435	2.68
11	A'	1401	1349	2.69
12	A'	1387	1335	1.82
13	A'	1349	1299	0.06
14	A'	1290	1242	8.54
15	A'	1193	1148	3.19
16	A'	1055	1016	1.32
17	A'	1019	981	8.02
18	A'	926	891	8.23
19	A'	866	834	43.43
20	A'	825	795	0.49
21	A'	767	739	111.27
22	A'	546	526	2.49
23	A'	436	420	1.15
24	A'	384	369	6.47
25	A'	237	228	5.48
26	A"	3076	2962	44.73
27	A"	3060	2946	84.50
28	A"	3017	2904	3.03
29	A"	3009	2897	44.41
30	A"	1511	1455	7.97
31	A"	1487	1432	7.46
32	A"	1479	1424	3.27
33	A"	1386	1334	0.57
34	A"	1374	1323	1.78
35	A"	1353	1302	1.65
36	A"	1309	1260	0.48
37	A"	1225	1180	14.51
38	A"	1140	1098	19.60
39	A"	1129	1087	0.33
40	A"	1073	1033	3.05
41	A"	951	916	5.04
42	A"	883	850	0.35
43	A"	806	776	0.05
44	A"	453	436	0.82
45	A"	231	223	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34943.9 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 33640.5 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 B3PW91/6-311G*

A	B	C
0.15053	0.14699	0.08468

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.637	1.324	0.000
H2	0.571	2.417	0.000
H3	1.708	1.080	0.000
C4	-0.008	0.744	1.260
C5	-0.008	0.744	-1.260
C6	-0.008	-0.788	-1.210
C7	-0.008	-0.788	1.210
N8	-0.604	-1.347	0.000
H9	-1.601	-1.152	0.000
H10	0.513	1.095	2.159
H11	0.513	1.095	-2.159
H12	-1.044	1.101	1.341
H13	-1.044	1.101	-1.341
H14	1.026	-1.152	-1.266
H15	1.026	-1.152	1.266
H16	-0.529	-1.208	-2.077
H17	-0.529	-1.208	2.077

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0956	1.0990	1.5298	1.5298	2.5178	2.5178	2.9453	3.3378	2.1747	2.1747	2.1618	2.1618	2.8079	2.8079	3.4758	3.4758
H2	1.0956		1.7558	2.1736	2.1736	3.4745	3.4745	3.9439	4.1787	2.5327	2.5327	2.4774	2.4774	3.8146	3.8146	4.3202	4.3202
H3	1.0990	1.7558		2.1559	2.1559	2.8108	2.8108	3.3526	3.9923	2.4681	2.4681	3.0620	3.0620	2.6552	2.6552	3.8150	3.8150
C4	1.5298	2.1736	2.1559		2.5198	2.9061	1.5320	2.5128	2.7784	1.0968	3.4761	1.0991	2.8220	3.3231	2.1598	3.9003	2.1785
C5	1.5298	2.1736	2.1559	2.5198		1.5320	2.9061	2.5128	2.7784	3.4761	1.0968	2.8220	1.0991	2.1598	3.3231	2.1785	3.9003
C6	2.5178	3.4745	2.8108	2.9061	1.5320		2.4203	1.4603	2.0334	3.8943	2.1713	3.3389	2.1585	1.0986	2.7080	1.0950	3.3545
C7	2.5178	3.4745	2.8108	1.5320	2.9061	2.4203		1.4603	2.0334	2.1713	3.8943	2.1585	3.3389	2.7080	1.0986	3.3545	1.0950
N8	2.9453	3.9439	3.3526	2.5128	2.5128	1.4603	1.4603		1.0163	3.4455	3.4455	2.8264	2.8264	2.0731	2.0731	2.0830	2.0830
H9	3.3378	4.1787	3.9923	2.7784	2.7784	2.0334	2.0334	1.0163		3.7655	3.7655	2.6809	2.6809	2.9166	2.9166	2.3379	2.3379
H10	2.1747	2.5327	2.4681	1.0968	3.4761	3.8943	2.1713	3.4455	3.7655		4.3179	1.7591	3.8303	4.1279	2.4718	4.9324	2.5282
H11	2.1747	2.5327	2.4681	3.4761	1.0968	2.1713	3.8943	3.4455	3.7655	4.3179		3.8303	1.7591	2.4718	4.1279	2.5282	4.9324
H12	2.1618	2.4774	3.0620	1.0991	2.8220	3.3389	2.1585	2.8264	2.6809	1.7591	3.8303		2.6810	4.0199	3.0616	4.1564	2.4777
H13	2.1618	2.4774	3.0620	2.8220	1.0991	2.1585	3.3389	2.8264	2.6809	3.8303	1.7591	2.6810		3.0616	4.0199	2.4777	4.1564
H14	2.8079	3.8146	2.6552	3.3231	2.1598	1.0986	2.7080	2.0731	2.9166	4.1279	2.4718	4.0199	3.0616		2.5312	1.7555	3.6873
H15	2.8079	3.8146	2.6552	2.1598	3.3231	2.7080	1.0986	2.0731	2.9166	2.4718	4.1279	3.0616	4.0199	2.5312		3.6873	1.7555
H16	3.4758	4.3202	3.8150	3.9003	2.1785	1.0950	3.3545	2.0830	2.3379	4.9324	2.5282	4.1564	2.4777	1.7555	3.6873		4.1539
H17	3.4758	4.3202	3.8150	2.1785	3.9003	3.3545	1.0950	2.0830	2.3379	2.5282	4.9324	2.4777	4.1564	3.6873	1.7555	4.1539

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.632	C1	C4	H10	110.692
C1	C4	H12	109.542	C1	C5	C6	110.632
C1	C5	H11	110.692	C1	C5	H13	109.542
H2	C1	H3	106.270	H2	C1	C4	110.680
H2	C1	C5	110.680	H3	C1	C4	109.098
H3	C1	C5	109.098	C4	C1	C5	110.884
C4	C7	N8	114.208	C4	C7	H15	109.269
C4	C7	H17	110.949	C5	C6	N8	114.208
C5	C6	H14	109.269	C5	C6	H16	110.949
C6	C5	H11	110.270	C6	C5	H13	109.138
C6	N8	C7	111.932	C6	N8	H9	109.065
C7	C4	H10	110.270	C7	C4	H12	109.138
C7	N8	H9	109.065	N8	C6	H14	107.384
N8	C6	H16	108.364	N8	C7	H15	107.384
N8	C7	H17	108.364	H10	C4	H12	106.467
H11	C5	H13	106.467	H14	C6	H16	106.314
H15	C7	H17	106.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	H	0.222
3	H	0.212
4	C	-0.428
5	C	-0.428
6	C	-0.334
7	C	-0.334
8	N	-0.486
9	H	0.294
10	H	0.216
11	H	0.216
12	H	0.203
13	H	0.203
14	H	0.219
15	H	0.219
16	H	0.222
17	H	0.222

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

	x	y	z	Total
	-0.299	1.149	0.000	1.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.917	-0.244	0.000
y	-0.244	-43.779	0.000
z	0.000	0.000	-38.037

Traceless
	x	y	z
x	3.992	-0.244	0.000
y	-0.244	-6.302	0.000
z	0.000	0.000	2.311

Polar
3z²-r²	4.621
x²-y²	6.862
xy	-0.244
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.586	0.250	0.000
y	0.250	8.969	0.000
z	0.000	0.000	9.816

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)