CCCBDB calculation results Page

using model chemistry: BLYP/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	NH axial	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

NH axial

¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at BLYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-250.378518
Energy at 298.15K	-250.392576
Nuclear repulsion energy	254.344715

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3217	11.95
2	A'	3013	2993	87.18
3	A'	3001	2981	37.95
4	A'	2992	2973	38.01
5	A'	2961	2941	36.78
6	A'	2952	2933	14.40
7	A'	2951	2932	22.51
8	A'	1516	1506	4.29
9	A'	1504	1494	8.39
10	A'	1493	1483	4.61
11	A'	1377	1368	0.48
12	A'	1363	1354	0.11
13	A'	1315	1306	1.20
14	A'	1266	1258	3.22
15	A'	1167	1159	3.78
16	A'	1022	1016	2.11
17	A'	975	968	2.14
18	A'	900	895	28.58
19	A'	829	824	4.64
20	A'	780	775	11.26
21	A'	675	670	120.51
22	A'	531	528	0.89
23	A'	421	419	2.29
24	A'	373	371	5.88
25	A'	232	231	4.98
26	A"	3009	2990	21.86
27	A"	2991	2971	76.61
28	A"	2956	2937	10.16
29	A"	2950	2930	35.00
30	A"	1500	1490	0.02
31	A"	1492	1483	5.79
32	A"	1465	1456	1.77
33	A"	1363	1354	0.21
34	A"	1352	1343	0.00
35	A"	1347	1339	4.36
36	A"	1299	1291	0.56
37	A"	1186	1179	6.69
38	A"	1128	1121	0.78
39	A"	1031	1025	7.41
40	A"	1018	1011	16.05
41	A"	937	931	6.85
42	A"	825	820	0.22
43	A"	785	780	0.08
44	A"	440	437	1.28
45	A"	224	222	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34071.4 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 33849.9 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 BLYP/3-21G*

A	B	C
0.14483	0.14173	0.08173

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.670	1.334	0.000
H2	0.624	2.437	0.000
H3	1.738	1.045	0.000
C4	-0.008	0.762	1.282
C5	-0.008	0.762	-1.282
C6	-0.008	-0.799	-1.240
C7	-0.008	-0.799	1.240
N8	-0.636	-1.375	0.000
H9	-1.652	-1.150	0.000
H10	0.517	1.116	2.187
H11	0.517	1.116	-2.187
H12	-1.053	1.121	1.335
H13	-1.053	1.121	-1.335
H14	1.036	-1.160	-1.270
H15	1.036	-1.160	1.270
H16	-0.538	-1.213	-2.114
H17	-0.538	-1.213	2.114

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1040	1.1067	1.5592	1.5592	2.5592	2.5592	3.0074	3.4002	2.2036	2.2036	2.1908	2.1908	2.8226	2.8226	3.5242	3.5242
H2	1.1040		1.7835	2.2020	2.2020	3.5229	3.5229	4.0146	4.2477	2.5576	2.5576	2.5156	2.5156	3.8369	3.8369	4.3757	4.3757
H3	1.1067	1.7835		2.1850	2.1850	2.8265	2.8265	3.3902	4.0386	2.5061	2.5061	3.0956	3.0956	2.6396	2.6396	3.8408	3.8408
C4	1.5592	2.2020	2.1850		2.5640	2.9662	1.5617	2.5696	2.8283	1.1052	3.5268	1.1063	2.8411	3.3611	2.1873	3.9647	2.2081
C5	1.5592	2.2020	2.1850	2.5640		1.5617	2.9662	2.5696	2.8283	3.5268	1.1052	2.8411	1.1063	2.1873	3.3611	2.2081	3.9647
C6	2.5592	3.5229	2.8265	2.9662	1.5617		2.4802	1.5045	2.0886	3.9614	2.2004	3.3782	2.1881	1.1051	2.7424	1.1029	3.4213
C7	2.5592	3.5229	2.8265	1.5617	2.9662	2.4802		1.5045	2.0886	2.2004	3.9614	2.1881	3.3782	2.7424	1.1051	3.4213	1.1029
N8	3.0074	4.0146	3.3902	2.5696	2.5696	1.5045	1.5045		1.0401	3.5099	3.5099	2.8608	2.8608	2.1108	2.1108	2.1229	2.1229
H9	3.4002	4.2477	4.0386	2.8283	2.8283	2.0886	2.0886	1.0401		3.8242	3.8242	2.7013	2.7013	2.9727	2.9727	2.3909	2.3909
H10	2.2036	2.5576	2.5061	1.1052	3.5268	3.9614	2.2004	3.5099	3.8242		4.3749	1.7871	3.8572	4.1716	2.5080	5.0046	2.5583
H11	2.2036	2.5576	2.5061	3.5268	1.1052	2.2004	3.9614	3.5099	3.8242	4.3749		3.8572	1.7871	2.5080	4.1716	2.5583	5.0046
H12	2.1908	2.5156	3.0956	1.1063	2.8411	3.3782	2.1881	2.8608	2.7013	1.7871	3.8572		2.6708	4.0441	3.0937	4.1972	2.5143
H13	2.1908	2.5156	3.0956	2.8411	1.1063	2.1881	3.3782	2.8608	2.7013	3.8572	1.7871	2.6708		3.0937	4.0441	2.5143	4.1972
H14	2.8226	3.8369	2.6396	3.3611	2.1873	1.1051	2.7424	2.1108	2.9727	4.1716	2.5080	4.0441	3.0937		2.5400	1.7866	3.7328
H15	2.8226	3.8369	2.6396	2.1873	3.3611	2.7424	1.1051	2.1108	2.9727	2.5080	4.1716	3.0937	4.0441	2.5400		3.7328	1.7866
H16	3.5242	4.3757	3.8408	3.9647	2.2081	1.1029	3.4213	2.1229	2.3909	5.0046	2.5583	4.1972	2.5143	1.7866	3.7328		4.2289
H17	3.5242	4.3757	3.8408	2.2081	3.9647	3.4213	1.1029	2.1229	2.3909	2.5583	5.0046	2.5143	4.1972	3.7328	1.7866	4.2289

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.167	C1	C4	H10	110.429
C1	C4	H12	109.372	C1	C5	C6	110.167
C1	C5	H11	110.429	C1	C5	H13	109.372
H2	C1	H3	107.569	H2	C1	C4	110.381
H2	C1	C5	110.381	H3	C1	C4	108.911
H3	C1	C5	108.911	C4	C1	C5	110.611
C4	C7	N8	113.855	C4	C7	H15	109.003
C4	C7	H17	110.745	C5	C6	N8	113.855
C5	C6	H14	109.003	C5	C6	H16	110.745
C6	C5	H11	110.007	C6	C5	H13	109.001
C6	N8	C7	111.028	C6	N8	H9	108.960
C7	C4	H10	110.007	C7	C4	H12	109.001
C7	N8	H9	108.960	N8	C6	H14	106.973
N8	C6	H16	108.020	N8	C7	H15	106.973
N8	C7	H17	108.020	H10	C4	H12	107.816
H11	C5	H13	107.816	H14	C6	H16	108.031
H15	C7	H17	108.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	H	0.171
3	H	0.169
4	C	-0.350
5	C	-0.350
6	C	-0.218
7	C	-0.218
8	N	-0.490
9	H	0.242
10	H	0.166
11	H	0.166
12	H	0.163
13	H	0.163
14	H	0.183
15	H	0.183
16	H	0.178
17	H	0.178

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

	x	y	z	Total
	-0.258	1.165	0.000	1.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.044	-0.358	0.000
y	-0.358	-43.735	0.000
z	0.000	0.000	-37.897

Traceless
	x	y	z
x	3.772	-0.358	0.000
y	-0.358	-6.265	0.000
z	0.000	0.000	2.493

Polar
3z²-r²	4.987
x²-y²	6.691
xy	-0.358
xz	0.000
yz	0.000

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

	x	y	z
x	7.889	0.325	0.000
y	0.325	8.028	0.000
z	0.000	0.000	9.153

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: BLYP/3-21G*

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)