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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.881097
Energy at 298.15K	-251.895477
Nuclear repulsion energy	259.513019

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3423	0.22
2	A'	3115	2985	72.81
3	A'	3101	2972	6.95
4	A'	3098	2969	60.89
5	A'	3058	2930	18.98
6	A'	3040	2913	31.59
7	A'	2934	2811	154.20
8	A'	1494	1432	2.21
9	A'	1477	1416	9.27
10	A'	1467	1405	8.22
11	A'	1416	1357	1.97
12	A'	1375	1317	0.33
13	A'	1312	1257	1.08
14	A'	1282	1229	2.95
15	A'	1165	1116	4.41
16	A'	1072	1027	1.60
17	A'	1059	1015	11.00
18	A'	923	884	2.66
19	A'	870	834	13.96
20	A'	843	808	0.14
21	A'	770	738	72.83
22	A'	541	518	20.84
23	A'	434	416	6.20
24	A'	394	378	1.19
25	A'	246	236	1.29
26	A"	3110	2980	19.71
27	A"	3099	2970	76.30
28	A"	3058	2930	30.12
29	A"	2929	2807	35.45
30	A"	1491	1429	2.84
31	A"	1477	1415	2.08
32	A"	1458	1397	5.39
33	A"	1377	1320	0.17
34	A"	1357	1300	20.39
35	A"	1336	1281	8.10
36	A"	1291	1237	2.77
37	A"	1199	1149	12.97
38	A"	1165	1116	6.74
39	A"	1158	1109	1.93
40	A"	1077	1032	2.72
41	A"	974	933	0.61
42	A"	902	864	0.45
43	A"	816	782	0.38
44	A"	452	433	0.76
45	A"	246	236	0.32

Unscaled Zero Point Vibrational Energy (zpe) 35011.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33551.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.15177	0.14885	0.08515

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.326	0.000
H2	0.559	2.422	0.000
H3	1.705	1.080	0.000
C4	-0.015	0.747	1.258
C5	-0.015	0.747	-1.258
C6	-0.015	-0.776	-1.209
C7	-0.015	-0.776	1.209
N8	-0.690	-1.228	0.000
H9	-0.767	-2.239	0.000
H10	0.516	1.089	2.156
H11	0.516	1.089	-2.156
H12	-1.054	1.096	1.335
H13	-1.054	1.096	-1.335
H14	1.035	-1.135	-1.260
H15	1.035	-1.135	1.260
H16	-0.543	-1.187	-2.079
H17	-0.543	-1.187	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0984	1.1017	1.5276	1.5276	2.5093	2.5093	2.8758	3.8290	2.1722	2.1722	2.1622	2.1622	2.7944	2.7944	3.4661	3.4661
H2	1.0984		1.7642	2.1719	2.1719	3.4668	3.4668	3.8583	4.8459	2.5352	2.5352	2.4787	2.4787	3.8037	3.8037	4.3081	4.3081
H3	1.1017	1.7642		2.1564	2.1564	2.8045	2.8045	3.3268	4.1385	2.4623	2.4623	3.0654	3.0654	2.6355	2.6355	3.8099	3.8099
C4	1.5276	2.1719	2.1564		2.5150	2.8987	1.5238	2.4370	3.3259	1.0986	3.4717	1.0995	2.8150	3.3140	2.1552	3.8923	2.1662
C5	1.5276	2.1719	2.1564	2.5150		1.5238	2.8987	2.4370	3.3259	3.4717	1.0986	2.8150	1.0995	2.1552	3.3140	2.1662	3.8923
C6	2.5093	3.4668	2.8045	2.8987	1.5238		2.4176	1.4567	2.0412	3.8840	2.1586	3.3253	2.1454	1.1107	2.7066	1.0977	3.3553
C7	2.5093	3.4668	2.8045	1.5238	2.8987	2.4176		1.4567	2.0412	2.1586	3.8840	2.1454	3.3253	2.7066	1.1107	3.3553	1.0977
N8	2.8758	3.8583	3.3268	2.4370	2.4370	1.4567	1.4567		1.0134	3.3877	3.3877	2.7053	2.7053	2.1384	2.1384	2.0847	2.0847
H9	3.8290	4.8459	4.1385	3.3259	3.3259	2.0412	2.0412	1.0134		4.1680	4.1680	3.6039	3.6039	2.4600	2.4600	2.3409	2.3409
H10	2.1722	2.5352	2.4623	1.0986	3.4717	3.8840	2.1586	3.3877	4.1680		4.3125	1.7722	3.8282	4.1096	2.4540	4.9234	2.5115
H11	2.1722	2.5352	2.4623	3.4717	1.0986	2.1586	3.8840	3.3877	4.1680	4.3125		3.8282	1.7722	2.4540	4.1096	2.5115	4.9234
H12	2.1622	2.4787	3.0654	1.0995	2.8150	3.3253	2.1454	2.7053	3.6039	1.7722	3.8282		2.6701	4.0099	3.0580	4.1387	2.4549
H13	2.1622	2.4787	3.0654	2.8150	1.0995	2.1454	3.3253	2.7053	3.6039	3.8282	1.7722	2.6701		3.0580	4.0099	2.4549	4.1387
H14	2.7944	3.8037	2.6355	3.3140	2.1552	1.1107	2.7066	2.1384	2.4600	4.1096	2.4540	4.0099	3.0580		2.5199	1.7788	3.6935
H15	2.7944	3.8037	2.6355	2.1552	3.3140	2.7066	1.1107	2.1384	2.4600	2.4540	4.1096	3.0580	4.0099	2.5199		3.6935	1.7788
H16	3.4661	4.3081	3.8099	3.8923	2.1662	1.0977	3.3553	2.0847	2.3409	4.9234	2.5115	4.1387	2.4549	1.7788	3.6935		4.1582
H17	3.4661	4.3081	3.8099	2.1662	3.8923	3.3553	1.0977	2.0847	2.3409	2.5115	4.9234	2.4549	4.1387	3.6935	1.7788	4.1582

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.642	C1	C4	H10	110.548
C1	C4	H12	109.711	C1	C5	C6	110.642
C1	C5	H11	110.548	C1	C5	H13	109.711
H2	C1	H3	106.615	H2	C1	C4	110.529
H2	C1	C5	110.529	H3	C1	C4	109.123
H3	C1	C5	109.123	C4	C1	C5	110.811
C4	C7	N8	109.683	C4	C7	H15	108.774
C4	C7	H17	110.388	C5	C6	N8	109.683
C5	C6	H14	108.774	C5	C6	H16	110.388
C6	C5	H11	109.740	C6	C5	H13	108.657
C6	N8	C7	112.158	C6	N8	H9	110.157
C7	C4	H10	109.740	C7	C4	H12	108.657
C7	N8	H9	110.157	N8	C6	H14	112.088
N8	C6	H16	108.578	N8	C7	H15	112.088
N8	C7	H17	108.578	H10	C4	H12	107.467
H11	C5	H13	107.467	H14	C6	H16	107.304
H15	C7	H17	107.304

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.443
2	H	-0.216
3	H	-0.284
4	C	0.548
5	C	0.548
6	C	0.775
7	C	0.775
8	N	-0.339
9	H	-0.099
10	H	-0.212
11	H	-0.212
12	H	-0.261
13	H	-0.261
14	H	-0.263
15	H	-0.263
16	H	-0.340
17	H	-0.340

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

	x	y	z	Total
	0.727	-0.424	0.000	0.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.584	-0.151	0.000
y	-0.151	-36.766	0.000
z	0.000	0.000	-38.232

Traceless
	x	y	z
x	-4.085	-0.151	0.000
y	-0.151	3.142	0.000
z	0.000	0.000	0.943

Polar
3z²-r²	1.887
x²-y²	-4.818
xy	-0.151
xz	0.000
yz	0.000

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

	x	y	z
x	9.558	0.315	0.000
y	0.315	10.368	0.000
z	0.000	0.000	10.822

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.879744
Energy at 298.15K	-251.894054
Nuclear repulsion energy	259.075314

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3386	0.73
2	A'	3107	2977	69.27
3	A'	3099	2970	42.53
4	A'	3092	2963	48.55
5	A'	3041	2914	64.99
6	A'	3037	2911	29.51
7	A'	3036	2909	8.88
8	A'	1487	1425	2.48
9	A'	1469	1408	11.14
10	A'	1467	1405	4.77
11	A'	1388	1330	3.87
12	A'	1374	1316	2.59
13	A'	1335	1279	0.21
14	A'	1276	1223	6.39
15	A'	1186	1137	1.82
16	A'	1058	1014	2.18
17	A'	1024	982	7.61
18	A'	925	887	0.94
19	A'	865	829	36.55
20	A'	834	799	0.83
21	A'	754	722	94.87
22	A'	545	522	2.66
23	A'	436	418	1.00
24	A'	380	364	5.87
25	A'	237	227	5.08
26	A"	3105	2975	34.26
27	A"	3091	2962	76.52
28	A"	3038	2911	0.44
29	A"	3032	2905	50.83
30	A"	1491	1429	9.22
31	A"	1466	1405	5.48
32	A"	1457	1396	3.51
33	A"	1376	1318	0.27
34	A"	1361	1304	1.48
35	A"	1333	1278	1.38
36	A"	1294	1240	0.74
37	A"	1225	1174	17.74
38	A"	1154	1106	12.46
39	A"	1118	1071	0.98
40	A"	1074	1029	3.17
41	A"	945	906	3.71
42	A"	893	856	0.25
43	A"	803	769	0.13
44	A"	456	437	0.82
45	A"	231	222	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34962.0 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33504.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.15065	0.14742	0.08492

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	1.320	0.000
H2	0.575	2.417	0.000
H3	1.711	1.069	0.000
C4	-0.009	0.743	1.257
C5	-0.009	0.743	-1.257
C6	-0.009	-0.786	-1.210
C7	-0.009	-0.786	1.210
N8	-0.603	-1.343	0.000
H9	-1.602	-1.157	0.000
H10	0.515	1.092	2.159
H11	0.515	1.092	-2.159
H12	-1.048	1.101	1.335
H13	-1.048	1.101	-1.335
H14	1.029	-1.152	-1.266
H15	1.029	-1.152	1.266
H16	-0.536	-1.203	-2.079
H17	-0.536	-1.203	2.079

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0985	1.1018	1.5279	1.5279	2.5143	2.5143	2.9387	3.3400	2.1742	2.1742	2.1624	2.1624	2.8043	2.8043	3.4741	3.4741
H2	1.0985		1.7633	2.1736	2.1736	3.4735	3.4735	3.9402	4.1841	2.5337	2.5337	2.4792	2.4792	3.8134	3.8134	4.3198	4.3198
H3	1.1018	1.7633		2.1559	2.1559	2.8049	2.8049	3.3431	3.9916	2.4679	2.4679	3.0658	3.0658	2.6455	2.6455	3.8125	3.8125
C4	1.5279	2.1736	2.1559		2.5149	2.9030	1.5296	2.5070	2.7795	1.0995	3.4737	1.1018	2.8162	3.3214	2.1601	3.8981	2.1770
C5	1.5279	2.1736	2.1559	2.5149		1.5296	2.9030	2.5070	2.7795	3.4737	1.0995	2.8162	1.1018	2.1601	3.3214	2.1770	3.8981
C6	2.5143	3.4735	2.8049	2.9030	1.5296		2.4206	1.4587	2.0346	3.8924	2.1680	3.3350	2.1581	1.1020	2.7095	1.0980	3.3570
C7	2.5143	3.4735	2.8049	1.5296	2.9030	2.4206		1.4587	2.0346	2.1680	3.8924	2.1581	3.3350	2.7095	1.1020	3.3570	1.0980
N8	2.9387	3.9402	3.3431	2.5070	2.5070	1.4587	1.4587		1.0164	3.4408	3.4408	2.8208	2.8208	2.0741	2.0741	2.0846	2.0846
H9	3.3400	4.1841	3.9916	2.7795	2.7795	2.0346	2.0346	1.0164		3.7680	3.7680	2.6810	2.6810	2.9197	2.9197	2.3369	2.3369
H10	2.1742	2.5337	2.4679	1.0995	3.4737	3.8924	2.1680	3.4408	3.7680		4.3172	1.7670	3.8279	4.1256	2.4684	4.9323	2.5255
H11	2.1742	2.5337	2.4679	3.4737	1.0995	2.1680	3.8924	3.4408	3.7680	4.3172		3.8279	1.7670	2.4684	4.1256	2.5255	4.9323
H12	2.1624	2.4792	3.0658	1.1018	2.8162	3.3350	2.1581	2.8208	2.6810	1.7670	3.8279		2.6708	4.0192	3.0650	4.1510	2.4752
H13	2.1624	2.4792	3.0658	2.8162	1.1018	2.1581	3.3350	2.8208	2.6810	3.8279	1.7670	2.6708		3.0650	4.0192	2.4752	4.1510
H14	2.8043	3.8134	2.6455	3.3214	2.1601	1.1020	2.7095	2.0741	2.9197	4.1256	2.4684	4.0192	3.0650		2.5311	1.7642	3.6927
H15	2.8043	3.8134	2.6455	2.1601	3.3214	2.7095	1.1020	2.0741	2.9197	2.4684	4.1256	3.0650	4.0192	2.5311		3.6927	1.7642
H16	3.4741	4.3198	3.8125	3.8981	2.1770	1.0980	3.3570	2.0846	2.3369	4.9323	2.5255	4.1510	2.4752	1.7642	3.6927		4.1576
H17	3.4741	4.3198	3.8125	2.1770	3.8981	3.3570	1.0980	2.0846	2.3369	2.5255	4.9323	2.4752	4.1510	3.6927	1.7642	4.1576

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.641	C1	C4	H10	110.629
C1	C4	H12	109.567	C1	C5	C6	110.641
C1	C5	H11	110.629	C1	C5	H13	109.567
H2	C1	H3	106.527	H2	C1	C4	110.649
H2	C1	C5	110.649	H3	C1	C4	109.062
H3	C1	C5	109.062	C4	C1	C5	110.774
C4	C7	N8	114.034	C4	C7	H15	109.261
C4	C7	H17	110.820	C5	C6	N8	114.034
C5	C6	H14	109.261	C5	C6	H16	110.820
C6	C5	H11	110.025	C6	C5	H13	109.116
C6	N8	C7	112.137	C6	N8	H9	109.271
C7	C4	H10	110.025	C7	C4	H12	109.116
C7	N8	H9	109.271	N8	C6	H14	107.369
N8	C6	H16	108.415	N8	C7	H15	107.369
N8	C7	H17	108.415	H10	C4	H12	106.774
H11	C5	H13	106.774	H14	C6	H16	106.629
H15	C7	H17	106.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.494
2	H	-0.206
3	H	-0.270
4	C	0.538
5	C	0.538
6	C	0.659
7	C	0.659
8	N	-0.336
9	H	-0.016
10	H	-0.225
11	H	-0.225
12	H	-0.263
13	H	-0.263
14	H	-0.263
15	H	-0.263
16	H	-0.278
17	H	-0.278

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

	x	y	z	Total
	-0.227	1.181	0.000	1.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.197	-0.360	0.000
y	-0.360	-43.816	0.000
z	0.000	0.000	-38.153

Traceless
	x	y	z
x	3.787	-0.360	0.000
y	-0.360	-6.141	0.000
z	0.000	0.000	2.354

Polar
3z²-r²	4.708
x²-y²	6.618
xy	-0.360
xz	0.000
yz	0.000

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

	x	y	z
x	9.358	0.379	0.000
y	0.379	10.315	0.000
z	0.000	0.000	10.821

<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: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)