CCCBDB calculation results Page

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

CS NH down

¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVTZ

	hartrees
Energy at 0K	-134.011713
Energy at 298.15K	-134.017161
HF Energy	-134.011713
Nuclear repulsion energy	70.889371

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 TPSSh/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3260	6.52
2	A'	3103	2995	28.18
3	A'	3051	2945	25.32
4	A'	3013	2909	9.94
5	A'	1705	1646	70.97
6	A'	1486	1434	27.53
7	A'	1428	1379	20.05
8	A'	1398	1349	4.47
9	A'	1275	1230	57.81
10	A'	1067	1030	17.62
11	A'	903	871	4.72
12	A'	477	461	7.32
13	A"	3069	2963	11.65
14	A"	1480	1429	8.10
15	A"	1145	1105	45.80
16	A"	1074	1036	7.25
17	A"	686	663	7.41
18	A"	183	177	0.25

Unscaled Zero Point Vibrational Energy (zpe) 14960.2 cm^-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 14439.6 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 TPSSh/aug-cc-pVTZ

A	B	C
1.68758	0.32804	0.28931

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

Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.020	-0.619	0.000
C2	0.000	0.482	0.000
N3	1.265	0.373	0.000
H4	-0.545	-1.602	0.000
H5	-1.668	-0.536	0.878
H6	-1.668	-0.536	-0.878
H7	-0.402	1.500	0.000
H8	1.544	-0.614	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5007	2.4912	1.0914	1.0944	1.0944	2.2069	2.5635
C2	1.5007		1.2701	2.1540	2.1420	2.1420	1.0939	1.8932
N3	2.4912	1.2701		2.6791	3.1937	3.1937	2.0121	1.0253
H4	1.0914	2.1540	2.6791		1.7796	1.7796	3.1047	2.3107
H5	1.0944	2.1420	3.1937	1.7796		1.7565	2.5528	3.3301
H6	1.0944	2.1420	3.1937	1.7796	1.7565		2.5528	3.3301
H7	2.2069	1.0939	2.0121	3.1047	2.5528	2.5528		2.8726
H8	2.5635	1.8932	1.0253	2.3107	3.3301	3.3301	2.8726

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.876	C1	C2	H7	115.652
C2	C1	H4	111.419	C2	C1	H5	110.274
C2	C1	H6	110.274	C2	N3	H8	110.680
N3	C2	H7	116.472	H4	C1	H5	109.008
H4	C1	H6	109.008	H5	C1	H6	106.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	0.081
3	N	-0.591
4	H	0.118
5	H	0.121
6	H	0.121
7	H	0.269
8	H	0.053

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

	x	y	z	Total
	-2.407	-1.430	0.000	2.800
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	6.647	0.191	0.000
y	0.191	5.215	0.000
z	0.000	0.000	4.106

<r²> (average value of r²) Å²

<r²>	50.414
(<r²>)^1/2	7.100

	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 CH3CHNH (ethanimine)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)