CCCBDB calculation results Page

using model chemistry: B3LYP/SDD

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/SDD

	hartrees
Energy at 0K	-135.153543
Energy at 298.15K	-135.161516
Nuclear repulsion energy	81.911886

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3398	0.81
2	A'	3116	2995	73.54
3	A'	3056	2937	42.98
4	A'	3024	2907	32.86
5	A'	1687	1621	33.92
6	A'	1523	1464	8.95
7	A'	1508	1449	0.72
8	A'	1428	1373	11.59
9	A'	1389	1335	9.02
10	A'	1152	1108	25.77
11	A'	1068	1027	22.94
12	A'	891	856	4.81
13	A'	626	602	305.57
14	A'	392	377	19.35
15	A"	3658	3517	0.22
16	A"	3129	3008	99.29
17	A"	3097	2977	1.45
18	A"	1514	1455	10.76
19	A"	1370	1317	0.40
20	A"	1267	1218	0.57
21	A"	994	956	0.41
22	A"	784	754	5.41
23	A"	262	251	23.64
24	A"	241	232	38.56

Unscaled Zero Point Vibrational Energy (zpe) 20355.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 19567.3 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/SDD

A	B	C
1.05556	0.28340	0.25430

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

Geometric Data calculated at B3LYP/SDD

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	0.225	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	-1.505	-0.641	0.843
H10	-1.505	-0.641	-0.843

Atom - Atom Distances (Å)

	N1	C2	C3	H4	H5	H6	H7	H8	H9	H10
N1		1.4749	2.5567	3.4949	2.8404	2.8404	2.0921	2.0921	1.0173	1.0173
C2	1.4749		1.5498	2.2010	2.1946	2.1946	1.0982	1.0982	2.1119	2.1119
C3	2.5567	1.5498		1.0996	1.0990	1.0990	2.1780	2.1780	2.8845	2.8845
H4	3.4949	2.2010	1.0996		1.7790	1.7790	2.5210	2.5210	3.8714	3.8714
H5	2.8404	2.1946	1.0990	1.7790		1.7776	3.0936	2.5388	2.7684	3.2651
H6	2.8404	2.1946	1.0990	1.7790	1.7776		2.5388	3.0936	3.2651	2.7684
H7	2.0921	1.0982	2.1780	2.5210	3.0936	2.5388		1.7577	2.9765	2.4281
H8	2.0921	1.0982	2.1780	2.5210	2.5388	3.0936	1.7577		2.4281	2.9765
H9	1.0173	2.1119	2.8845	3.8714	2.7684	3.2651	2.9765	2.4281		1.6861
H10	1.0173	2.1119	2.8845	3.8714	3.2651	2.7684	2.4281	2.9765	1.6861

picture of Ethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.381	N1	C2	H7	107.896
N1	C2	H8	107.896	C2	N1	H9	114.622
C2	N1	H10	114.622	C2	C3	H4	111.215
C2	C3	H5	110.741	C2	C3	H6	110.741
C3	C2	H7	109.485	C3	C2	H8	109.485
H4	C3	H5	108.033	H4	C3	H6	108.033
H5	C3	H6	107.952	H7	C2	H8	106.305
H9	N1	H10	111.946

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.568
2	C	-0.304
3	C	-0.600
4	H	0.190
5	H	0.189
6	H	0.189
7	H	0.192
8	H	0.192
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
	0.884	-1.071	0.000	1.389
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	4.797	-0.066	-0.151
y	-0.066	4.234	-0.168
z	-0.151	-0.168	3.735

<r²> (average value of r²) Å²

<r²>	59.718
(<r²>)^1/2	7.728

Conformer 2 (C1 gauche)

Jump to S1C1