CCCBDB calculation results Page

using model chemistry: B1B95/LANL2DZ

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 B1B95/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at B1B95/LANL2DZ

	hartrees
Energy at 0K	-251.722180
Energy at 298.15K	-251.736337
Nuclear repulsion energy	257.842363

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 B1B95/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3560	0.60
2	A'	3135	3135	99.96
3	A'	3120	3120	60.38
4	A'	3111	3111	55.89
5	A'	3056	3056	46.64
6	A'	3051	3051	32.61
7	A'	3047	3047	43.76
8	A'	1516	1516	8.36
9	A'	1506	1506	17.49
10	A'	1500	1500	5.67
11	A'	1402	1402	0.56
12	A'	1383	1383	3.44
13	A'	1347	1347	0.24
14	A'	1285	1285	5.73
15	A'	1198	1198	1.60
16	A'	1071	1071	4.20
17	A'	1029	1029	7.74
18	A'	921	921	0.39
19	A'	865	865	29.24
20	A'	830	830	1.45
21	A'	648	648	174.14
22	A'	535	535	10.35
23	A'	422	422	3.02
24	A'	366	366	11.91
25	A'	224	224	10.22
26	A"	3131	3131	29.99
27	A"	3111	3111	88.94
28	A"	3055	3055	27.16
29	A"	3048	3048	50.82
30	A"	1506	1506	0.88
31	A"	1499	1499	10.67
32	A"	1488	1488	14.34
33	A"	1393	1393	0.05
34	A"	1375	1375	0.18
35	A"	1372	1372	4.11
36	A"	1309	1309	0.62
37	A"	1241	1241	22.92
38	A"	1160	1160	7.60
39	A"	1135	1135	1.95
40	A"	1107	1107	3.80
41	A"	959	959	7.59
42	A"	898	898	2.60
43	A"	817	817	0.02
44	A"	445	445	1.19
45	A"	226	226	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35200.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 35200.3 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 B1B95/LANL2DZ

A	B	C
0.14836	0.14654	0.08408

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

Geometric Data calculated at B1B95/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	1.314	0.000
H2	0.617	2.409	0.000
H3	1.719	1.033	0.000
C4	-0.011	0.751	1.266
C5	-0.011	0.751	-1.266
C6	-0.011	-0.789	-1.224
C7	-0.011	-0.789	1.224
N8	-0.613	-1.334	0.000
H9	-1.628	-1.255	0.000
H10	0.511	1.105	2.164
H11	0.511	1.105	-2.164
H12	-1.047	1.113	1.328
H13	-1.047	1.113	-1.328
H14	1.026	-1.148	-1.274
H15	1.026	-1.148	1.274
H16	-0.536	-1.204	-2.090
H17	-0.536	-1.204	2.090

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.0961	1.0995	1.5375	1.5375	2.5231	2.5231	2.9365	3.4375	2.1794	2.1794	2.1685	2.1685	2.7969	2.7969	3.4830	3.4830
H2	1.0961		1.7630	2.1785	2.1785	3.4818	3.4818	3.9405	4.2975	2.5294	2.5294	2.4924	2.4924	3.8009	3.8009	4.3308	4.3308
H3	1.0995	1.7630		2.1619	2.1619	2.7948	2.7948	3.3231	4.0544	2.4798	2.4798	3.0689	3.0689	2.6195	2.6195	3.8027	3.8027
C4	1.5375	2.1785	2.1619		2.5324	2.9285	1.5409	2.5131	2.8714	1.0972	3.4880	1.0991	2.8168	3.3373	2.1640	3.9200	2.1861
C5	1.5375	2.1785	2.1619	2.5324		1.5409	2.9285	2.5131	2.8714	3.4880	1.0972	2.8168	1.0991	2.1640	3.3373	2.1861	3.9200
C6	2.5231	3.4818	2.7948	2.9285	1.5409		2.4489	1.4696	2.0814	3.9171	2.1777	3.3476	2.1683	1.0984	2.7292	1.0947	3.3819
C7	2.5231	3.4818	2.7948	1.5409	2.9285	2.4489		1.4696	2.0814	2.1777	3.9171	2.1683	3.3476	2.7292	1.0984	3.3819	1.0947
N8	2.9365	3.9405	3.3231	2.5131	2.5131	1.4696	1.4696		1.0178	3.4493	3.4493	2.8179	2.8179	2.0849	2.0849	2.0959	2.0959
H9	3.4375	4.2975	4.0544	2.8714	2.8714	2.0814	2.0814	1.0178		3.8509	3.8509	2.7766	2.7766	2.9463	2.9463	2.3589	2.3589
H10	2.1794	2.5294	2.4798	1.0972	3.4880	3.9171	2.1777	3.4493	3.8509		4.3289	1.7679	3.8241	4.1434	2.4766	4.9529	2.5363
H11	2.1794	2.5294	2.4798	3.4880	1.0972	2.1777	3.9171	3.4493	3.8509	4.3289		3.8241	1.7679	2.4766	4.1434	2.5363	4.9529
H12	2.1685	2.4924	3.0689	1.0991	2.8168	3.3476	2.1683	2.8179	2.7766	1.7679	3.8241		2.6561	4.0227	3.0679	4.1611	2.4919
H13	2.1685	2.4924	3.0689	2.8168	1.0991	2.1683	3.3476	2.8179	2.7766	3.8241	1.7679	2.6561		3.0679	4.0227	2.4919	4.1611
H14	2.7969	3.8009	2.6195	3.3373	2.1640	1.0984	2.7292	2.0849	2.9463	4.1434	2.4766	4.0227	3.0679		2.5489	1.7637	3.7104
H15	2.7969	3.8009	2.6195	2.1640	3.3373	2.7292	1.0984	2.0849	2.9463	2.4766	4.1434	3.0679	4.0227	2.5489		3.7104	1.7637
H16	3.4830	4.3308	3.8027	3.9200	2.1861	1.0947	3.3819	2.0959	2.3589	4.9529	2.5363	4.1611	2.4919	1.7637	3.7104		4.1809
H17	3.4830	4.3308	3.8027	2.1861	3.9200	3.3819	1.0947	2.0959	2.3589	2.5363	4.9529	2.4919	4.1611	3.7104	1.7637	4.1809

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.091	C1	C4	H10	110.507
C1	C4	H12	109.546	C1	C5	C6	110.091
C1	C5	H11	110.507	C1	C5	H13	109.546
H2	C1	H3	106.829	H2	C1	C4	110.506
H2	C1	C5	110.506	H3	C1	C4	109.005
H3	C1	C5	109.005	C4	C1	C5	110.881
C4	C7	N8	113.166	C4	C7	H15	108.996
C4	C7	H17	110.944	C5	C6	N8	113.166
C5	C6	H14	108.996	C5	C6	H16	110.944
C6	C5	H11	110.137	C6	C5	H13	109.294
C6	N8	C7	112.861	C6	N8	H9	112.333
C7	C4	H10	110.137	C7	C4	H12	109.294
C7	N8	H9	112.333	N8	C6	H14	107.681
N8	C6	H16	108.761	N8	C7	H15	107.681
N8	C7	H17	108.761	H10	C4	H12	107.212
H11	C5	H13	107.212	H14	C6	H16	107.063
H15	C7	H17	107.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	H	0.212
3	H	0.188
4	C	-0.367
5	C	-0.367
6	C	-0.414
7	C	-0.414
8	N	-0.301
9	H	0.259
10	H	0.194
11	H	0.194
12	H	0.187
13	H	0.187
14	H	0.199
15	H	0.199
16	H	0.216
17	H	0.216

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

	x	y	z	Total
	-0.326	1.392	0.000	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.951	-0.096	0.000
y	-0.096	-43.677	0.000
z	0.000	0.000	-36.979

Traceless
	x	y	z
x	4.377	-0.096	0.000
y	-0.096	-7.212	0.000
z	0.000	0.000	2.835

Polar
3z²-r²	5.670
x²-y²	7.726
xy	-0.096
xz	0.000
yz	0.000

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

	x	y	z
x	7.789	0.293	0.000
y	0.293	8.028	0.000
z	0.000	0.000	8.905

<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: B1B95/LANL2DZ

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)