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 HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-250.221500
Energy at 298.15K	-250.236247
Nuclear repulsion energy	259.605461

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3430	0.59
2	A'	3218	2930	131.18
3	A'	3211	2924	10.87
4	A'	3199	2913	89.21
5	A'	3167	2884	12.72
6	A'	3148	2866	36.81
7	A'	3075	2800	155.30
8	A'	1626	1480	1.85
9	A'	1604	1461	5.71
10	A'	1589	1447	5.06
11	A'	1547	1408	4.25
12	A'	1497	1363	0.17
13	A'	1413	1286	1.88
14	A'	1381	1257	3.94
15	A'	1267	1154	5.98
16	A'	1144	1042	13.15
17	A'	1121	1021	1.25
18	A'	966	879	3.31
19	A'	940	856	18.32
20	A'	874	796	0.40
21	A'	844	768	67.11
22	A'	584	532	20.96
23	A'	463	422	6.43
24	A'	425	387	1.52
25	A'	259	236	1.89
26	A"	3211	2924	52.99
27	A"	3206	2920	94.37
28	A"	3166	2883	40.28
29	A"	3067	2793	25.80
30	A"	1625	1480	4.12
31	A"	1601	1458	1.99
32	A"	1584	1442	4.16
33	A"	1500	1366	0.50
34	A"	1480	1347	29.57
35	A"	1455	1325	6.02
36	A"	1389	1265	2.03
37	A"	1276	1162	8.74
38	A"	1256	1144	5.84
39	A"	1236	1125	10.92
40	A"	1130	1029	2.00
41	A"	1048	954	0.67
42	A"	939	855	0.01
43	A"	881	802	0.67
44	A"	481	438	0.89
45	A"	264	240	0.28

Unscaled Zero Point Vibrational Energy (zpe) 37059.9 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 33746.8 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/aug-cc-pVDZ

A	B	C
0.15161	0.14868	0.08484

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.627	1.333	0.000
H2	0.542	2.421	0.000
H3	1.697	1.101	0.000
C4	-0.016	0.748	1.260
C5	-0.016	0.748	-1.260
C6	-0.016	-0.778	-1.212
C7	-0.016	-0.778	1.212
N8	-0.680	-1.235	0.000
H9	-0.749	-2.233	0.000
H10	0.515	1.087	2.152
H11	0.515	1.087	-2.152
H12	-1.048	1.096	1.341
H13	-1.048	1.096	-1.341
H14	1.022	-1.139	-1.272
H15	1.022	-1.139	1.272
H16	-0.549	-1.181	-2.073
H17	-0.549	-1.181	2.073

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0913	1.0943	1.5311	1.5311	2.5173	2.5173	2.8810	3.8224	2.1685	2.1685	2.1588	2.1588	2.8076	2.8076	3.4640	3.4640
H2	1.0913		1.7538	2.1675	2.1675	3.4656	3.4656	3.8542	4.8298	2.5315	2.5315	2.4661	2.4661	3.8105	3.8105	4.2965	4.2965
H3	1.0943	1.7538		2.1555	2.1555	2.8161	2.8161	3.3319	4.1350	2.4547	2.4547	3.0547	3.0547	2.6625	2.6625	3.8140	3.8140
C4	1.5311	2.1675	2.1555		2.5207	2.9051	1.5263	2.4412	3.3186	1.0917	3.4697	1.0920	2.8200	3.3241	2.1535	3.8877	2.1599
C5	1.5311	2.1675	2.1555	2.5207		1.5263	2.9051	2.4412	3.3186	3.4697	1.0917	2.8200	1.0920	2.1535	3.3241	2.1599	3.8877
C6	2.5173	3.4656	2.8161	2.9051	1.5263		2.4238	1.4554	2.0310	3.8825	2.1549	3.3304	2.1427	1.1007	2.7161	1.0899	3.3520
C7	2.5173	3.4656	2.8161	1.5263	2.9051	2.4238		1.4554	2.0310	2.1549	3.8825	2.1427	3.3304	2.7161	1.1007	3.3520	1.0899
N8	2.8810	3.8542	3.3319	2.4412	2.4412	1.4554	1.4554		1.0009	3.3837	3.3837	2.7138	2.7138	2.1267	2.1267	2.0775	2.0775
H9	3.8224	4.8298	4.1350	3.3186	3.3186	2.0310	2.0310	1.0009		4.1539	4.1539	3.6012	3.6012	2.4398	2.4398	2.3330	2.3330
H10	2.1685	2.5315	2.4547	1.0917	3.4697	3.8825	2.1549	3.3837	4.1539		4.3033	1.7609	3.8265	4.1150	2.4468	4.9116	2.5070
H11	2.1685	2.5315	2.4547	3.4697	1.0917	2.1549	3.8825	3.3837	4.1539	4.3033		3.8265	1.7609	2.4468	4.1150	2.5070	4.9116
H12	2.1588	2.4661	3.0547	1.0920	2.8200	3.3304	2.1427	2.7138	3.6012	1.7609	3.8265		2.6819	4.0131	3.0469	4.1335	2.4430
H13	2.1588	2.4661	3.0547	2.8200	1.0920	2.1427	3.3304	2.7138	3.6012	3.8265	1.7609	2.6819		3.0469	4.0131	2.4430	4.1335
H14	2.8076	3.8105	2.6625	3.3241	2.1535	1.1007	2.7161	2.1267	2.4398	4.1150	2.4468	4.0131	3.0469		2.5437	1.7640	3.6954
H15	2.8076	3.8105	2.6625	2.1535	3.3241	2.7161	1.1007	2.1267	2.4398	2.4468	4.1150	3.0469	4.0131	2.5437		3.6954	1.7640
H16	3.4640	4.2965	3.8140	3.8877	2.1599	1.0899	3.3520	2.0775	2.3330	4.9116	2.5070	4.1335	2.4430	1.7640	3.6954		4.1454
H17	3.4640	4.2965	3.8140	2.1599	3.8877	3.3520	1.0899	2.0775	2.3330	2.5070	4.9116	2.4430	4.1335	3.6954	1.7640	4.1454

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.837	C1	C4	H10	110.416
C1	C4	H12	109.638	C1	C5	C6	110.837
C1	C5	H11	110.416	C1	C5	H13	109.638
H2	C1	H3	106.726	H2	C1	C4	110.365
H2	C1	C5	110.365	H3	C1	C4	109.241
H3	C1	C5	109.241	C4	C1	C5	110.804
C4	C7	N8	109.892	C4	C7	H15	109.043
C4	C7	H17	110.178	C5	C6	N8	109.892
C5	C6	H14	109.043	C5	C6	H16	110.178
C6	C5	H11	109.674	C6	C5	H13	108.707
C6	N8	C7	112.755	C6	N8	H9	110.176
C7	C4	H10	109.674	C7	C4	H12	108.707
C7	N8	H9	110.176	N8	C6	H14	111.864
N8	C6	H16	108.561	N8	C7	H15	111.864
N8	C7	H17	108.561	H10	C4	H12	107.491
H11	C5	H13	107.491	H14	C6	H16	107.266
H15	C7	H17	107.266

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.189
2	H	-0.109
3	H	-0.160
4	C	0.278
5	C	0.278
6	C	0.748
7	C	0.748
8	N	-0.628
9	H	-0.116
10	H	-0.101
11	H	-0.101
12	H	-0.128
13	H	-0.128
14	H	-0.149
15	H	-0.149
16	H	-0.236
17	H	-0.236

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

	x	y	z	Total
	0.836	-0.422	0.000	0.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.769	-0.375	0.000
y	-0.375	-37.111	0.000
z	0.000	0.000	-38.556

Traceless
	x	y	z
x	-3.935	-0.375	0.000
y	-0.375	3.051	0.000
z	0.000	0.000	0.884

Polar
3z²-r²	1.767
x²-y²	-4.658
xy	-0.375
xz	0.000
yz	0.000

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

	x	y	z
x	8.767	0.304	0.000
y	0.304	9.662	0.000
z	0.000	0.000	10.073

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-250.219985
Energy at 298.15K	-250.234696
Nuclear repulsion energy	259.306022

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3401	0.51
2	A'	3218	2931	87.47
3	A'	3202	2916	95.08
4	A'	3197	2911	76.13
5	A'	3163	2880	47.49
6	A'	3147	2866	28.37
7	A'	3145	2864	34.03
8	A'	1616	1471	1.23
9	A'	1599	1456	6.31
10	A'	1590	1448	4.59
11	A'	1514	1379	9.27
12	A'	1497	1363	0.56
13	A'	1439	1310	0.60
14	A'	1376	1253	8.30
15	A'	1288	1173	2.32
16	A'	1125	1024	2.35
17	A'	1092	994	11.72
18	A'	975	888	10.22
19	A'	932	848	35.26
20	A'	871	793	1.65
21	A'	832	758	87.95
22	A'	595	542	1.81
23	A'	467	426	1.02
24	A'	411	374	5.36
25	A'	256	233	4.36
26	A"	3215	2928	64.02
27	A"	3193	2907	107.55
28	A"	3156	2874	11.45
29	A"	3142	2861	28.76
30	A"	1621	1476	14.42
31	A"	1597	1454	2.54
32	A"	1584	1443	3.34
33	A"	1497	1363	0.22
34	A"	1484	1351	2.38
35	A"	1450	1321	0.93
36	A"	1392	1267	0.83
37	A"	1310	1193	15.48
38	A"	1229	1119	21.88
39	A"	1201	1094	0.46
40	A"	1129	1028	2.84
41	A"	1020	929	3.62
42	A"	935	852	0.14
43	A"	868	791	0.45
44	A"	488	444	0.68
45	A"	254	231	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37023.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 33713.3 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/aug-cc-pVDZ

A	B	C
0.15050	0.14764	0.08482

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.637	1.325	0.000
H2	0.561	2.413	0.000
H3	1.705	1.085	0.000
C4	-0.009	0.741	1.260
C5	-0.009	0.741	-1.260
C6	-0.009	-0.789	-1.213
C7	-0.009	-0.789	1.213
N8	-0.601	-1.339	0.000
H9	-1.589	-1.165	0.000
H10	0.516	1.086	2.154
H11	0.516	1.086	-2.154
H12	-1.040	1.099	1.339
H13	-1.040	1.099	-1.339
H14	1.020	-1.153	-1.275
H15	1.020	-1.153	1.275
H16	-0.540	-1.199	-2.072
H17	-0.540	-1.199	2.072

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0914	1.0943	1.5315	1.5315	2.5212	2.5212	2.9370	3.3397	2.1706	2.1706	2.1585	2.1585	2.8128	2.8128	3.4712	3.4712
H2	1.0914		1.7536	2.1696	2.1696	3.4715	3.4715	3.9276	4.1741	2.5305	2.5305	2.4667	2.4667	3.8154	3.8154	4.3076	4.3076
H3	1.0943	1.7536		2.1547	2.1547	2.8141	2.8141	3.3449	3.9887	2.4605	2.4605	3.0547	3.0547	2.6651	2.6651	3.8142	3.8142
C4	1.5315	2.1696	2.1547		2.5201	2.9082	1.5315	2.5030	2.7781	1.0924	3.4713	1.0946	2.8189	3.3277	2.1563	3.8924	2.1697
C5	1.5315	2.1696	2.1547	2.5201		1.5315	2.9082	2.5030	2.7781	3.4713	1.0924	2.8189	1.0946	2.1563	3.3277	2.1697	3.8924
C6	2.5212	3.4715	2.8141	2.9082	1.5315		2.4253	1.4569	2.0268	3.8893	2.1629	3.3375	2.1551	1.0933	2.7162	1.0901	3.3524
C7	2.5212	3.4715	2.8141	1.5315	2.9082	2.4253		1.4569	2.0268	2.1629	3.8893	2.1551	3.3375	2.7162	1.0933	3.3524	1.0901
N8	2.9370	3.9276	3.3449	2.5030	2.5030	1.4569	1.4569		1.0033	3.4301	3.4301	2.8154	2.8154	2.0702	2.0702	2.0776	2.0776
H9	3.3397	4.1741	3.9887	2.7781	2.7781	2.0268	2.0268	1.0033		3.7598	3.7598	2.6863	2.6863	2.9037	2.9037	2.3227	2.3227
H10	2.1706	2.5305	2.4605	1.0924	3.4713	3.8893	2.1629	3.4301	3.7598		4.3081	1.7571	3.8240	4.1261	2.4583	4.9190	2.5187
H11	2.1706	2.5305	2.4605	3.4713	1.0924	2.1629	3.8893	3.4301	3.7598	4.3081		3.8240	1.7571	2.4583	4.1261	2.5187	4.9190
H12	2.1585	2.4667	3.0547	1.0946	2.8189	3.3375	2.1551	2.8154	2.6863	1.7571	3.8240		2.6777	4.0185	3.0533	4.1431	2.4636
H13	2.1585	2.4667	3.0547	2.8189	1.0946	2.1551	3.3375	2.8154	2.6863	3.8240	1.7571	2.6777		3.0533	4.0185	2.4636	4.1431
H14	2.8128	3.8154	2.6651	3.3277	2.1563	1.0933	2.7162	2.0702	2.9037	4.1261	2.4583	4.0185	3.0533		2.5491	1.7524	3.6925
H15	2.8128	3.8154	2.6651	2.1563	3.3277	2.7162	1.0933	2.0702	2.9037	2.4583	4.1261	3.0533	4.0185	2.5491		3.6925	1.7524
H16	3.4712	4.3076	3.8142	3.8924	2.1697	1.0901	3.3524	2.0776	2.3227	4.9190	2.5187	4.1431	2.4636	1.7524	3.6925		4.1440
H17	3.4712	4.3076	3.8142	2.1697	3.8924	3.3524	1.0901	2.0776	2.3227	2.5187	4.9190	2.4636	4.1431	3.6925	1.7524	4.1440

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.801	C1	C4	H10	110.521
C1	C4	H12	109.432	C1	C5	C6	110.801
C1	C5	H11	110.521	C1	C5	H13	109.432
H2	C1	H3	106.702	H2	C1	C4	110.496
H2	C1	C5	110.496	H3	C1	C4	109.159
H3	C1	C5	109.159	C4	C1	C5	110.727
C4	C7	N8	113.745	C4	C7	H15	109.342
C4	C7	H17	110.585	C5	C6	N8	113.745
C5	C6	H14	109.342	C5	C6	H16	110.585
C6	C5	H11	109.913	C6	C5	H13	109.170
C6	N8	C7	112.678	C6	N8	H9	109.557
C7	C4	H10	109.913	C7	C4	H12	109.170
C7	N8	H9	109.557	N8	C6	H14	107.688
N8	C6	H16	108.449	N8	C7	H15	107.688
N8	C7	H17	108.449	H10	C4	H12	106.913
H11	C5	H13	106.913	H14	C6	H16	106.759
H15	C7	H17	106.759

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.267
2	H	-0.102
3	H	-0.150
4	C	0.259
5	C	0.259
6	C	0.657
7	C	0.657
8	N	-0.597
9	H	-0.033
10	H	-0.113
11	H	-0.113
12	H	-0.135
13	H	-0.135
14	H	-0.167
15	H	-0.167
16	H	-0.192
17	H	-0.192

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

	x	y	z	Total
	-0.225	1.232	0.000	1.252
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.365	-0.424	0.000
y	-0.424	-44.308	0.000
z	0.000	0.000	-38.453

Traceless
	x	y	z
x	4.016	-0.424	0.000
y	-0.424	-6.399	0.000
z	0.000	0.000	2.383

Polar
3z²-r²	4.766
x²-y²	6.943
xy	-0.424
xz	0.000
yz	0.000

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

	x	y	z
x	8.736	0.330	0.000
y	0.330	9.541	0.000
z	0.000	0.000	10.063

<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: HF/aug-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: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)