CCCBDB calculation results Page

using model chemistry: B3LYP/LANL2DZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

CS trans

¹A^'

C1 gauche

¹A

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-135.153422
Energy at 298.15K	-135.161392
Nuclear repulsion energy	81.915058

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3398	0.79
2	A'	3116	2995	73.38
3	A'	3056	2937	42.74
4	A'	3024	2907	32.74
5	A'	1686	1621	33.88
6	A'	1524	1465	8.97
7	A'	1508	1450	0.68
8	A'	1428	1372	11.72
9	A'	1389	1335	8.91
10	A'	1153	1108	25.80
11	A'	1068	1027	23.00
12	A'	891	856	4.75
13	A'	623	599	306.24
14	A'	392	377	19.82
15	A"	3659	3517	0.26
16	A"	3129	3007	98.82
17	A"	3097	2977	1.49
18	A"	1514	1455	10.76
19	A"	1370	1317	0.40
20	A"	1267	1218	0.57
21	A"	994	955	0.41
22	A"	785	754	5.41
23	A"	262	251	23.55
24	A"	241	232	38.61

Unscaled Zero Point Vibrational Energy (zpe) 20355.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19565.3 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 B3LYP/LANL2DZ

A	B	C
1.05570	0.28341	0.25432

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.306	-0.107	0.000
C2	0.000	0.577	0.000
C3	1.238	-0.354	0.000
H4	2.173	0.226	0.000
H5	1.239	-1.001	0.889
H6	1.239	-1.001	-0.889
H7	0.036	1.235	-0.879
H8	0.036	1.235	0.879
H9	-1.506	-0.640	0.843
H10	-1.506	-0.640	-0.843

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4747	2.5565	3.4946	2.8401	2.8401	2.0920	2.0920	1.0172	1.0172
C2	1.4747		1.5498	2.2009	2.1945	2.1945	1.0982	1.0982	2.1121	2.1121
C3	2.5565	1.5498		1.0995	1.0990	1.0990	2.1779	2.1779	2.8853	2.8853
H4	3.4946	2.2009	1.0995		1.7790	1.7790	2.5208	2.5208	3.8720	3.8720
H5	2.8401	2.1945	1.0990	1.7790		1.7777	3.0934	2.5386	2.7692	3.2660
H6	2.8401	2.1945	1.0990	1.7790	1.7777		2.5386	3.0934	3.2660	2.7692
H7	2.0920	1.0982	2.1779	2.5208	3.0934	2.5386		1.7578	2.9765	2.4280
H8	2.0920	1.0982	2.1779	2.5208	2.5386	3.0934	1.7578		2.4280	2.9765
H9	1.0172	2.1121	2.8853	3.8720	2.7692	3.2660	2.9765	2.4280		1.6865
H10	1.0172	2.1121	2.8853	3.8720	3.2660	2.7692	2.4280	2.9765	1.6865

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.377	N1	C2	H7	107.898
N1	C2	H8	107.898	C2	N1	H9	114.659
C2	N1	H10	114.659	C2	C3	H4	111.209
C2	C3	H5	110.738	C2	C3	H6	110.738
C3	C2	H7	109.481	C3	C2	H8	109.481
H4	C3	H5	108.037	H4	C3	H6	108.037
H5	C3	H6	107.958	H7	C2	H8	106.314
H9	N1	H10	111.992

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.570
2	C	-0.310
3	C	-0.602
4	H	0.192
5	H	0.191
6	H	0.191
7	H	0.194
8	H	0.194
9	H	0.260
10	H	0.260

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

	x	y	z	Total
	0.883	-1.071	0.000	1.388
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.793	-0.066	-0.152
y	-0.066	4.234	-0.170
z	-0.152	-0.170	3.732

<r²> (average value of r²) Å²

<r²>	59.712
(<r²>)^1/2	7.727

Conformer 2 (C1 gauche)

Jump to S1C1