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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-251.566965
Energy at 298.15K	-251.581164
Nuclear repulsion energy	257.745936

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3396	0.85
2	A'	3019	3002	61.23
3	A'	3005	2988	32.61
4	A'	2998	2980	36.31
5	A'	2963	2946	19.12
6	A'	2947	2930	29.16
7	A'	2810	2793	164.84
8	A'	1425	1416	1.61
9	A'	1412	1404	8.46
10	A'	1400	1392	8.41
11	A'	1366	1358	2.50
12	A'	1324	1317	0.42
13	A'	1266	1259	0.53
14	A'	1239	1232	3.37
15	A'	1118	1112	4.37
16	A'	1044	1037	2.08
17	A'	1024	1018	9.27
18	A'	902	897	0.70
19	A'	843	839	15.63
20	A'	818	814	0.59
21	A'	753	748	75.79
22	A'	527	524	15.87
23	A'	424	422	5.81
24	A'	391	389	1.28
25	A'	244	242	0.94
26	A"	3016	2998	25.12
27	A"	2997	2980	71.36
28	A"	2964	2947	21.27
29	A"	2802	2786	35.72
30	A"	1432	1423	0.62
31	A"	1409	1401	0.14
32	A"	1389	1381	2.79
33	A"	1327	1319	0.15
34	A"	1306	1298	22.61
35	A"	1286	1279	11.45
36	A"	1246	1238	4.29
37	A"	1156	1149	11.04
38	A"	1121	1114	7.37
39	A"	1114	1108	5.38
40	A"	1048	1042	3.00
41	A"	945	939	0.41
42	A"	874	869	0.31
43	A"	791	786	0.53
44	A"	438	436	0.75
45	A"	241	240	0.34

Unscaled Zero Point Vibrational Energy (zpe) 33787.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33591.1 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 PBEPBE/cc-pVDZ

A	B	C
0.15002	0.14684	0.08426

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.334	0.000
H2	0.571	2.442	0.000
H3	1.722	1.082	0.000
C4	-0.013	0.750	1.265
C5	-0.013	0.750	-1.265
C6	-0.013	-0.782	-1.211
C7	-0.013	-0.782	1.211
N8	-0.707	-1.229	0.000
H9	-0.768	-2.255	0.000
H10	0.517	1.098	2.176
H11	0.517	1.098	-2.176
H12	-1.066	1.100	1.339
H13	-1.066	1.100	-1.339
H14	1.052	-1.142	-1.261
H15	1.052	-1.142	1.261
H16	-0.539	-1.201	-2.095
H17	-0.539	-1.201	2.095

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1103	1.1142	1.5369	1.5369	2.5235	2.5235	2.8932	3.8533	2.1919	2.1919	2.1783	2.1783	2.8093	2.8093	3.4921	3.4921
H2	1.1103		1.7819	2.1916	2.1916	3.4939	3.4939	3.8869	4.8838	2.5581	2.5581	2.5045	2.5045	3.8298	3.8298	4.3466	4.3466
H3	1.1142	1.7819		2.1725	2.1725	2.8201	2.8201	3.3519	4.1626	2.4871	2.4871	3.0926	3.0926	2.6424	2.6424	3.8354	3.8354
C4	1.5369	2.1916	2.1725		2.5295	2.9122	1.5338	2.4490	3.3465	1.1104	3.4987	1.1118	2.8298	3.3311	2.1718	3.9206	2.1848
C5	1.5369	2.1916	2.1725	2.5295		1.5338	2.9122	2.4490	3.3465	3.4987	1.1104	2.8298	1.1118	2.1718	3.3311	2.1848	3.9206
C6	2.5235	3.4939	2.8201	2.9122	1.5338		2.4228	1.4654	2.0503	3.9106	2.1792	3.3399	2.1608	1.1259	2.7163	1.1100	3.3739
C7	2.5235	3.4939	2.8201	1.5338	2.9122	2.4228		1.4654	2.0503	2.1792	3.9106	2.1608	3.3399	2.7163	1.1259	3.3739	1.1100
N8	2.8932	3.8869	3.3519	2.4490	2.4490	1.4654	1.4654		1.0277	3.4129	3.4129	2.7103	2.7103	2.1662	2.1662	2.1018	2.1018
H9	3.8533	4.8838	4.1626	3.3465	3.3465	2.0503	2.0503	1.0277		4.1985	4.1985	3.6245	3.6245	2.4780	2.4780	2.3561	2.3561
H10	2.1919	2.5581	2.4871	1.1104	3.4987	3.9106	2.1792	3.4129	4.1985		4.3520	1.7913	3.8548	4.1373	2.4781	4.9641	2.5315
H11	2.1919	2.5581	2.4871	3.4987	1.1104	2.1792	3.9106	3.4129	4.1985	4.3520		3.8548	1.7913	2.4781	4.1373	2.5315	4.9641
H12	2.1783	2.5045	3.0926	1.1118	2.8298	3.3399	2.1608	2.7103	3.6245	1.7913	3.8548		2.6771	4.0340	3.0857	4.1667	2.4789
H13	2.1783	2.5045	3.0926	2.8298	1.1118	2.1608	3.3399	2.7103	3.6245	3.8548	1.7913	2.6771		3.0857	4.0340	2.4789	4.1667
H14	2.8093	3.8298	2.6424	3.3311	2.1718	1.1259	2.7163	2.1662	2.4780	4.1373	2.4781	4.0340	3.0857		2.5221	1.7977	3.7147
H15	2.8093	3.8298	2.6424	2.1718	3.3311	2.7163	1.1259	2.1662	2.4780	2.4781	4.1373	3.0857	4.0340	2.5221		3.7147	1.7977
H16	3.4921	4.3466	3.8354	3.9206	2.1848	1.1100	3.3739	2.1018	2.3561	4.9641	2.5315	4.1667	2.4789	1.7977	3.7147		4.1898
H17	3.4921	4.3466	3.8354	2.1848	3.9206	3.3739	1.1100	2.1018	2.3561	2.5315	4.9641	2.4789	4.1667	3.7147	1.7977	4.1898

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.531	C1	C4	H10	110.752
C1	C4	H12	109.606	C1	C5	C6	110.531
C1	C5	H11	110.752	C1	C5	H13	109.606
H2	C1	H3	106.461	H2	C1	C4	110.728
H2	C1	C5	110.728	H3	C1	C4	109.024
H3	C1	C5	109.024	C4	C1	C5	110.753
C4	C7	N8	109.459	C4	C7	H15	108.511
C4	C7	H17	110.430	C5	C6	N8	109.459
C5	C6	H14	108.511	C5	C6	H16	110.430
C6	C5	H11	109.971	C6	C5	H13	108.469
C6	N8	C7	111.516	C6	N8	H9	109.391
C7	C4	H10	109.971	C7	C4	H12	108.469
C7	N8	H9	109.391	N8	C6	H14	112.776
N8	C6	H16	108.606	N8	C7	H15	112.776
N8	C7	H17	108.606	H10	C4	H12	107.430
H11	C5	H13	107.430	H14	C6	H16	107.034
H15	C7	H17	107.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.038
2	H	0.012
3	H	0.014
4	C	-0.013
5	C	-0.013
6	C	0.028
7	C	0.028
8	N	-0.174
9	H	0.076
10	H	0.009
11	H	0.009
12	H	0.022
13	H	0.022
14	H	-0.003
15	H	-0.003
16	H	0.012
17	H	0.012

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

	x	y	z	Total
	0.476	-0.534	0.000	0.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.227	0.210	0.000
y	0.210	-36.708	0.000
z	0.000	0.000	-38.430

Traceless
	x	y	z
x	-3.658	0.210	0.000
y	0.210	3.121	0.000
z	0.000	0.000	0.537

Polar
3z²-r²	1.075
x²-y²	-4.519
xy	0.210
xz	0.000
yz	0.000

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

	x	y	z
x	8.639	0.291	0.000
y	0.291	9.742	0.000
z	0.000	0.000	10.232

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-251.566356
Energy at 298.15K	-251.580493
Nuclear repulsion energy	257.121959

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3344	2.95
2	A'	3006	2988	65.09
3	A'	3001	2984	40.39
4	A'	2995	2977	42.71
5	A'	2946	2928	34.07
6	A'	2940	2923	39.64
7	A'	2936	2919	34.08
8	A'	1420	1411	2.22
9	A'	1401	1393	9.94
10	A'	1400	1392	3.44
11	A'	1337	1329	4.77
12	A'	1324	1316	1.14
13	A'	1288	1281	0.15
14	A'	1233	1226	8.51
15	A'	1144	1137	3.42
16	A'	1025	1019	0.58
17	A'	989	984	8.08
18	A'	906	901	7.93
19	A'	840	835	40.83
20	A'	807	802	0.24
21	A'	755	750	83.00
22	A'	531	527	1.52
23	A'	424	422	0.99
24	A'	380	378	4.74
25	A'	236	234	3.94
26	A"	3002	2985	30.35
27	A"	2993	2976	77.86
28	A"	2940	2923	8.71
29	A"	2932	2915	37.56
30	A"	1436	1427	6.05
31	A"	1396	1388	5.04
32	A"	1389	1381	0.70
33	A"	1325	1318	2.49
34	A"	1312	1305	4.05
35	A"	1285	1278	1.35
36	A"	1250	1243	1.07
37	A"	1178	1171	14.42
38	A"	1104	1098	15.13
39	A"	1079	1073	1.01
40	A"	1045	1039	3.41
41	A"	912	907	3.09
42	A"	863	858	0.28
43	A"	776	772	0.09
44	A"	444	441	0.70
45	A"	228	226	0.06

Unscaled Zero Point Vibrational Energy (zpe) 33757.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33562.1 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 PBEPBE/cc-pVDZ

A	B	C
0.14885	0.14496	0.08375

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	1.331	0.000
H2	0.578	2.440	0.000
H3	1.726	1.079	0.000
C4	-0.008	0.748	1.266
C5	-0.008	0.748	-1.266
C6	-0.008	-0.792	-1.214
C7	-0.008	-0.792	1.214
N8	-0.609	-1.361	0.000
H9	-1.614	-1.126	0.000
H10	0.516	1.104	2.179
H11	0.516	1.104	-2.179
H12	-1.061	1.107	1.344
H13	-1.061	1.107	-1.344
H14	1.043	-1.158	-1.266
H15	1.043	-1.158	1.266
H16	-0.532	-1.216	-2.097
H17	-0.532	-1.216	2.097

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1103	1.1144	1.5372	1.5372	2.5299	2.5299	2.9675	3.3348	2.1939	2.1939	2.1792	2.1792	2.8214	2.8214	3.5012	3.5012
H2	1.1103		1.7800	2.1928	2.1928	3.5012	3.5012	3.9814	4.1860	2.5560	2.5560	2.5035	2.5035	3.8420	3.8420	4.3582	4.3582
H3	1.1144	1.7800		2.1723	2.1723	2.8248	2.8248	3.3766	4.0021	2.4921	2.4921	3.0936	3.0936	2.6593	2.6593	3.8417	3.8417
C4	1.5372	2.1928	2.1723		2.5311	2.9186	1.5400	2.5312	2.7734	1.1117	3.5020	1.1145	2.8364	3.3388	2.1764	3.9287	2.1958
C5	1.5372	2.1928	2.1723	2.5311		1.5400	2.9186	2.5312	2.7734	3.5020	1.1117	2.8364	1.1145	2.1764	3.3388	2.1958	3.9287
C6	2.5299	3.5012	2.8248	2.9186	1.5400		2.4286	1.4693	2.0407	3.9218	2.1907	3.3549	2.1744	1.1149	2.7192	1.1103	3.3788
C7	2.5299	3.5012	2.8248	1.5400	2.9186	2.4286		1.4693	2.0407	2.1907	3.9218	2.1744	3.3549	2.7192	1.1149	3.3788	1.1103
N8	2.9675	3.9814	3.3766	2.5312	2.5312	1.4693	1.4693		1.0321	3.4768	3.4768	2.8460	2.8460	2.0915	2.0915	2.1030	2.1030
H9	3.3348	4.1860	4.0021	2.7734	2.7734	2.0407	2.0407	1.0321		3.7762	3.7762	2.6647	2.6647	2.9438	2.9438	2.3612	2.3612
H10	2.1939	2.5560	2.4921	1.1117	3.5020	3.9218	2.1907	3.4768	3.7762		4.3572	1.7838	3.8592	4.1549	2.4955	4.9760	2.5475
H11	2.1939	2.5560	2.4921	3.5020	1.1117	2.1907	3.9218	3.4768	3.7762	4.3572		3.8592	1.7838	2.4955	4.1549	2.5475	4.9760
H12	2.1792	2.5035	3.0936	1.1145	2.8364	3.3549	2.1744	2.8460	2.6647	1.7838	3.8592		2.6878	4.0459	3.0921	4.1851	2.4989
H13	2.1792	2.5035	3.0936	2.8364	1.1145	2.1744	3.3549	2.8460	2.6647	3.8592	1.7838	2.6878		3.0921	4.0459	2.4989	4.1851
H14	2.8214	3.8420	2.6593	3.3388	2.1764	1.1149	2.7192	2.0915	2.9438	4.1549	2.4955	4.0459	3.0921		2.5328	1.7813	3.7140
H15	2.8214	3.8420	2.6593	2.1764	3.3388	2.7192	1.1149	2.0915	2.9438	2.4955	4.1549	3.0921	4.0459	2.5328		3.7140	1.7813
H16	3.5012	4.3582	3.8417	3.9287	2.1958	1.1103	3.3788	2.1030	2.3612	4.9760	2.5475	4.1851	2.4989	1.7813	3.7140		4.1932
H17	3.5012	4.3582	3.8417	2.1958	3.9287	3.3788	1.1103	2.1030	2.3612	2.5475	4.9760	2.4989	4.1851	3.7140	1.7813	4.1932

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.604	C1	C4	H10	110.812
C1	C4	H12	109.506	C1	C5	C6	110.604
C1	C5	H11	110.812	C1	C5	H13	109.506
H2	C1	H3	106.286	H2	C1	C4	110.816
H2	C1	C5	110.816	H3	C1	C4	108.976
H3	C1	C5	108.976	C4	C1	C5	110.833
C4	C7	N8	114.500	C4	C7	H15	109.077
C4	C7	H17	110.855	C5	C6	N8	114.500
C5	C6	H14	109.077	C5	C6	H16	110.855
C6	C5	H11	110.366	C6	C5	H13	108.943
C6	N8	C7	111.464	C6	N8	H9	108.060
C7	C4	H10	110.366	C7	C4	H12	108.943
C7	N8	H9	108.060	N8	C6	H14	107.266
N8	C6	H16	108.418	N8	C7	H15	107.266
N8	C7	H17	108.418	H10	C4	H12	106.504
H11	C5	H13	106.504	H14	C6	H16	106.355
H15	C7	H17	106.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.028
2	H	0.011
3	H	0.017
4	C	-0.033
5	C	-0.033
6	C	0.026
7	C	0.026
8	N	-0.177
9	H	0.074
10	H	0.008
11	H	0.008
12	H	0.012
13	H	0.012
14	H	0.025
15	H	0.025
16	H	0.013
17	H	0.013

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

	x	y	z	Total
	-0.303	0.930	0.000	0.978
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.333	-0.161	0.000
y	-0.161	-43.113	0.000
z	0.000	0.000	-38.434

Traceless
	x	y	z
x	3.440	-0.161	0.000
y	-0.161	-5.230	0.000
z	0.000	0.000	1.789

Polar
3z²-r²	3.579
x²-y²	5.780
xy	-0.161
xz	0.000
yz	0.000

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

	x	y	z
x	8.840	0.281	0.000
y	0.281	9.250	0.000
z	0.000	0.000	10.260

<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: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)