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/cc-pVDZ

	hartrees
Energy at 0K	-251.830581
Energy at 298.15K	-251.844946
Nuclear repulsion energy	259.053261

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3402	0.24
2	A'	3094	2986	65.31
3	A'	3080	2972	26.68
4	A'	3075	2967	43.67
5	A'	3038	2931	18.12
6	A'	3021	2915	30.61
7	A'	2901	2799	157.70
8	A'	1478	1426	1.99
9	A'	1463	1412	8.37
10	A'	1451	1400	7.96
11	A'	1417	1367	2.56
12	A'	1372	1324	0.29
13	A'	1308	1262	0.80
14	A'	1280	1235	3.62
15	A'	1157	1117	5.16
16	A'	1072	1034	2.28
17	A'	1056	1019	10.59
18	A'	924	892	0.97
19	A'	873	842	18.48
20	A'	839	809	0.43
21	A'	782	754	73.05
22	A'	541	522	17.65
23	A'	435	420	5.97
24	A'	397	383	1.29
25	A'	248	239	1.18
26	A"	3090	2982	24.32
27	A"	3074	2967	75.38
28	A"	3038	2932	23.19
29	A"	2895	2794	32.31
30	A"	1483	1431	1.37
31	A"	1461	1410	0.32
32	A"	1440	1390	3.44
33	A"	1376	1327	0.12
34	A"	1355	1307	26.74
35	A"	1332	1286	8.62
36	A"	1286	1241	3.73
37	A"	1194	1153	11.51
38	A"	1161	1120	9.46
39	A"	1155	1114	1.59
40	A"	1077	1039	2.48
41	A"	974	940	0.54
42	A"	898	866	0.31
43	A"	816	787	0.45
44	A"	450	434	0.78
45	A"	246	237	0.34

Unscaled Zero Point Vibrational Energy (zpe) 34812.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33594.3 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 B3PW91/cc-pVDZ

A	B	C
0.15143	0.14829	0.08497

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.329	0.000
H2	0.561	2.430	0.000
H3	1.710	1.086	0.000
C4	-0.014	0.747	1.259
C5	-0.014	0.747	-1.259
C6	-0.014	-0.779	-1.207
C7	-0.014	-0.779	1.207
N8	-0.697	-1.226	0.000
H9	-0.759	-2.243	0.000
H10	0.513	1.094	2.164
H11	0.513	1.094	-2.164
H12	-1.059	1.095	1.335
H13	-1.059	1.095	-1.335
H14	1.041	-1.139	-1.262
H15	1.041	-1.139	1.262
H16	-0.540	-1.191	-2.083
H17	-0.540	-1.191	2.083

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1028	1.1064	1.5298	1.5298	2.5133	2.5133	2.8801	3.8336	2.1797	2.1797	2.1665	2.1665	2.8025	2.8025	3.4734	3.4734
H2	1.1028		1.7685	2.1789	2.1789	3.4758	3.4758	3.8665	4.8560	2.5435	2.5435	2.4877	2.4877	3.8158	3.8158	4.3202	4.3202
H3	1.1064	1.7685		2.1618	2.1618	2.8119	2.8119	3.3379	4.1451	2.4729	2.4729	3.0745	3.0745	2.6440	2.6440	3.8198	3.8198
C4	1.5298	2.1789	2.1618		2.5182	2.9001	1.5264	2.4385	3.3291	1.1028	3.4805	1.1041	2.8182	3.3208	2.1611	3.8994	2.1709
C5	1.5298	2.1789	2.1618	2.5182		1.5264	2.9001	2.4385	3.3291	3.4805	1.1028	2.8182	1.1041	2.1611	3.3208	2.1709	3.8994
C6	2.5133	3.4758	2.8119	2.9001	1.5264		2.4146	1.4576	2.0392	3.8918	2.1673	3.3263	2.1489	1.1165	2.7097	1.1022	3.3580
C7	2.5133	3.4758	2.8119	1.5264	2.9001	2.4146		1.4576	2.0392	2.1673	3.8918	2.1489	3.3263	2.7097	1.1165	3.3580	1.1022
N8	2.8801	3.8665	3.3379	2.4385	2.4385	1.4576	1.4576		1.0189	3.3953	3.3953	2.7020	2.7020	2.1501	2.1501	2.0896	2.0896
H9	3.8336	4.8560	4.1451	3.3291	3.3291	2.0392	2.0392	1.0189		4.1756	4.1756	3.6076	3.6076	2.4606	2.4606	2.3443	2.3443
H10	2.1797	2.5435	2.4729	1.1028	3.4805	3.8918	2.1673	3.3953	4.1756		4.3274	1.7773	3.8357	4.1232	2.4649	4.9363	2.5171
H11	2.1797	2.5435	2.4729	3.4805	1.1028	2.1673	3.8918	3.3953	4.1756	4.3274		3.8357	1.7773	2.4649	4.1232	2.5171	4.9363
H12	2.1665	2.4877	3.0745	1.1041	2.8182	3.3263	2.1489	2.7020	3.6076	1.7773	3.8357		2.6699	4.0183	3.0670	4.1447	2.4605
H13	2.1665	2.4877	3.0745	2.8182	1.1041	2.1489	3.3263	2.7020	3.6076	3.8357	1.7773	2.6699		3.0670	4.0183	2.4605	4.1447
H14	2.8025	3.8158	2.6440	3.3208	2.1611	1.1165	2.7097	2.1501	2.4606	4.1232	2.4649	4.0183	3.0670		2.5246	1.7829	3.7011
H15	2.8025	3.8158	2.6440	2.1611	3.3208	2.7097	1.1165	2.1501	2.4606	2.4649	4.1232	3.0670	4.0183	2.5246		3.7011	1.7829
H16	3.4734	4.3202	3.8198	3.8994	2.1709	1.1022	3.3580	2.0896	2.3443	4.9363	2.5171	4.1447	2.4605	1.7829	3.7011		4.1668
H17	3.4734	4.3202	3.8198	2.1709	3.8994	3.3580	1.1022	2.0896	2.3443	2.5171	4.9363	2.4605	4.1447	3.7011	1.7829	4.1668

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.639	C1	C4	H10	110.735
C1	C4	H12	109.619	C1	C5	C6	110.639
C1	C5	H11	110.735	C1	C5	H13	109.619
H2	C1	H3	106.360	H2	C1	C4	110.669
H2	C1	C5	110.669	H3	C1	C4	109.120
H3	C1	C5	109.120	C4	C1	C5	110.781
C4	C7	N8	109.583	C4	C7	H15	108.719
C4	C7	H17	110.308	C5	C6	N8	109.583
C5	C6	H14	108.719	C5	C6	H16	110.308
C6	C5	H11	109.995	C6	C5	H13	108.483
C6	N8	C7	111.845	C6	N8	H9	109.587
C7	C4	H10	109.995	C7	C4	H12	108.483
C7	N8	H9	109.587	N8	C6	H14	112.613
N8	C6	H16	108.638	N8	C7	H15	112.613
N8	C7	H17	108.638	H10	C4	H12	107.282
H11	C5	H13	107.282	H14	C6	H16	106.947
H15	C7	H17	106.947

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	H	0.027
3	H	0.027
4	C	-0.041
5	C	-0.041
6	C	0.023
7	C	0.023
8	N	-0.226
9	H	0.087
10	H	0.023
11	H	0.023
12	H	0.036
13	H	0.036
14	H	0.009
15	H	0.009
16	H	0.027
17	H	0.027

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

	x	y	z	Total
	0.563	-0.511	0.000	0.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.827	0.066	0.000
y	0.066	-36.348	0.000
z	0.000	0.000	-37.960

Traceless
	x	y	z
x	-3.673	0.066	0.000
y	0.066	3.045	0.000
z	0.000	0.000	0.627

Polar
3z²-r²	1.255
x²-y²	-4.479
xy	0.066
xz	0.000
yz	0.000

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

	x	y	z
x	8.300	0.269	0.000
y	0.269	9.339	0.000
z	0.000	0.000	9.791

<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/cc-pVDZ

	hartrees
Energy at 0K	-251.829786
Energy at 298.15K	-251.844094
Nuclear repulsion energy	258.520881

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3363	0.82
2	A'	3084	2976	73.17
3	A'	3078	2971	34.90
4	A'	3072	2965	43.18
5	A'	3021	2916	38.00
6	A'	3017	2912	71.76
7	A'	3016	2910	0.58
8	A'	1471	1420	2.15
9	A'	1454	1403	9.75
10	A'	1451	1400	4.63
11	A'	1385	1337	5.74
12	A'	1372	1324	1.13
13	A'	1332	1285	0.04
14	A'	1274	1229	8.65
15	A'	1181	1140	2.95
16	A'	1056	1019	1.09
17	A'	1020	984	9.53
18	A'	928	896	5.28
19	A'	868	837	44.42
20	A'	829	800	0.23
21	A'	776	749	86.19
22	A'	546	527	1.53
23	A'	436	421	1.03
24	A'	387	373	5.02
25	A'	240	232	4.18
26	A"	3081	2973	31.65
27	A"	3071	2964	74.82
28	A"	3017	2911	2.10
29	A"	3012	2907	45.01
30	A"	1486	1434	8.15
31	A"	1449	1398	5.15
32	A"	1441	1391	1.31
33	A"	1373	1325	1.42
34	A"	1360	1313	4.00
35	A"	1330	1283	1.44
36	A"	1290	1245	0.90
37	A"	1220	1178	16.25
38	A"	1148	1107	15.21
39	A"	1114	1075	0.83
40	A"	1075	1037	2.72
41	A"	942	909	3.44
42	A"	888	857	0.20
43	A"	802	774	0.10
44	A"	456	440	0.70
45	A"	234	226	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34783.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33566.2 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/cc-pVDZ

A	B	C
0.15025	0.14665	0.08459

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.636	1.325	0.000
H2	0.570	2.426	0.000
H3	1.715	1.080	0.000
C4	-0.008	0.743	1.260
C5	-0.008	0.743	-1.260
C6	-0.008	-0.789	-1.209
C7	-0.008	-0.789	1.209
N8	-0.605	-1.349	0.000
H9	-1.604	-1.133	0.000
H10	0.514	1.096	2.166
H11	0.514	1.096	-2.166
H12	-1.052	1.101	1.340
H13	-1.052	1.101	-1.340
H14	1.035	-1.154	-1.265
H15	1.035	-1.154	1.265
H16	-0.530	-1.210	-2.084
H17	-0.530	-1.210	2.084

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1027	1.1064	1.5305	1.5305	2.5192	2.5192	2.9484	3.3258	2.1814	2.1814	2.1674	2.1674	2.8119	2.8119	3.4829	3.4829
H2	1.1027		1.7676	2.1804	2.1804	3.4828	3.4828	3.9536	4.1701	2.5421	2.5421	2.4861	2.4861	3.8254	3.8254	4.3326	4.3326
H3	1.1064	1.7676		2.1615	2.1615	2.8150	2.8150	3.3589	3.9891	2.4766	2.4766	3.0749	3.0749	2.6560	2.6560	3.8246	3.8246
C4	1.5305	2.1804	2.1615		2.5203	2.9059	1.5325	2.5142	2.7664	1.1038	3.4837	1.1066	2.8249	3.3264	2.1650	3.9078	2.1828
C5	1.5305	2.1804	2.1615	2.5203		1.5325	2.9059	2.5142	2.7664	3.4837	1.1038	2.8249	1.1066	2.1650	3.3264	2.1828	3.9078
C6	2.5192	3.4828	2.8150	2.9059	1.5325		2.4186	1.4603	2.0315	3.9011	2.1775	3.3410	2.1632	1.1066	2.7102	1.1024	3.3612
C7	2.5192	3.4828	2.8150	1.5325	2.9059	2.4186		1.4603	2.0315	2.1775	3.9011	2.1632	3.3410	2.7102	1.1066	3.3612	1.1024
N8	2.9484	3.9536	3.3589	2.5142	2.5142	1.4603	1.4603		1.0223	3.4532	3.4532	2.8288	2.8288	2.0801	2.0801	2.0904	2.0904
H9	3.3258	4.1701	3.9891	2.7664	2.7664	2.0315	2.0315	1.0223		3.7614	3.7614	2.6632	2.6632	2.9264	2.9264	2.3460	2.3460
H10	2.1814	2.5421	2.4766	1.1038	3.4837	3.9011	2.1775	3.4532	3.7614		4.3319	1.7708	3.8402	4.1363	2.4792	4.9471	2.5328
H11	2.1814	2.5421	2.4766	3.4837	1.1038	2.1775	3.9011	3.4532	3.7614	4.3319		3.8402	1.7708	2.4792	4.1363	2.5328	4.9471
H12	2.1674	2.4861	3.0749	1.1066	2.8249	3.3410	2.1632	2.8288	2.6632	1.7708	3.8402		2.6805	4.0288	3.0738	4.1643	2.4834
H13	2.1674	2.4861	3.0749	2.8249	1.1066	2.1632	3.3410	2.8288	2.6632	3.8402	1.7708	2.6805		3.0738	4.0288	2.4834	4.1643
H14	2.8119	3.8254	2.6560	3.3264	2.1650	1.1066	2.7102	2.0801	2.9264	4.1363	2.4792	4.0288	3.0738		2.5306	1.7671	3.6976
H15	2.8119	3.8254	2.6560	2.1650	3.3264	2.7102	1.1066	2.0801	2.9264	2.4792	4.1363	3.0738	4.0288	2.5306		3.6976	1.7671
H16	3.4829	4.3326	3.8246	3.9078	2.1828	1.1024	3.3612	2.0904	2.3460	4.9471	2.5328	4.1643	2.4834	1.7671	3.6976		4.1687
H17	3.4829	4.3326	3.8246	2.1828	3.9078	3.3612	1.1024	2.0904	2.3460	2.5328	4.9471	2.4834	4.1643	3.6976	1.7671	4.1687

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.661	C1	C4	H10	110.760
C1	C4	H12	109.496	C1	C5	C6	110.661
C1	C5	H11	110.760	C1	C5	H13	109.496
H2	C1	H3	106.281	H2	C1	C4	110.745
H2	C1	C5	110.745	H3	C1	C4	109.048
H3	C1	C5	109.048	C4	C1	C5	110.843
C4	C7	N8	114.277	C4	C7	H15	109.172
C4	C7	H17	110.813	C5	C6	N8	114.277
C5	C6	H14	109.172	C5	C6	H16	110.813
C6	C5	H11	110.312	C6	C5	H13	109.033
C6	N8	C7	111.814	C6	N8	H9	108.541
C7	C4	H10	110.312	C7	C4	H12	109.033
C7	N8	H9	108.541	N8	C6	H14	107.465
N8	C6	H16	108.506	N8	C7	H15	107.465
N8	C7	H17	108.506	H10	C4	H12	106.473
H11	C5	H13	106.473	H14	C6	H16	106.252
H15	C7	H17	106.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	H	0.026
3	H	0.030
4	C	-0.062
5	C	-0.062
6	C	0.022
7	C	0.022
8	N	-0.227
9	H	0.085
10	H	0.024
11	H	0.024
12	H	0.024
13	H	0.024
14	H	0.036
15	H	0.036
16	H	0.028
17	H	0.028

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

	x	y	z	Total
	-0.294	0.989	0.000	1.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.860	-0.201	0.000
y	-0.201	-42.892	0.000
z	0.000	0.000	-37.949

Traceless
	x	y	z
x	3.561	-0.201	0.000
y	-0.201	-5.488	0.000
z	0.000	0.000	1.927

Polar
3z²-r²	3.853
x²-y²	6.032
xy	-0.201
xz	0.000
yz	0.000

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

	x	y	z
x	8.517	0.247	0.000
y	0.247	8.865	0.000
z	0.000	0.000	9.805

<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/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)