CCCBDB calculation results Page

using model chemistry: TPSSh/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-133.916420
Energy at 298.15K	-133.921859
HF Energy	-133.916420
Nuclear repulsion energy	70.239756

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3184	30.43
2	A'	3139	3020	59.83
3	A'	3117	2999	3.67
4	A'	3033	2918	13.23
5	A'	1694	1630	42.94
6	A'	1531	1473	26.33
7	A'	1452	1397	21.30
8	A'	1447	1392	5.55
9	A'	1283	1234	80.63
10	A'	1084	1042	30.40
11	A'	921	887	3.14
12	A'	483	465	8.25
13	A"	3102	2984	17.65
14	A"	1526	1468	10.78
15	A"	1164	1120	58.74
16	A"	1104	1062	13.27
17	A"	702	675	9.61
18	A"	168	162	1.44

Unscaled Zero Point Vibrational Energy (zpe) 15128.2 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 14554.8 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/6-31G

A	B	C
1.67678	0.32031	0.28309

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.612	0.000
C2	0.000	0.482	0.000
N3	1.283	0.365	0.000
H4	-0.578	-1.605	0.000
H5	-1.688	-0.526	0.882
H6	-1.688	-0.526	-0.882
H7	-0.385	1.503	0.000
H8	1.593	-0.623	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5091	2.5202	1.0953	1.0975	1.0975	2.2143	2.6332
C2	1.5091		1.2886	2.1657	2.1545	2.1545	1.0918	1.9389
N3	2.5202	1.2886		2.7108	3.2247	3.2247	2.0197	1.0357
H4	1.0953	2.1657	2.7108		1.7810	1.7810	3.1146	2.3835
H5	1.0975	2.1545	3.2247	1.7810		1.7637	2.5679	3.3988
H6	1.0975	2.1545	3.2247	1.7810	1.7637		2.5679	3.3988
H7	2.2143	1.0918	2.0197	3.1146	2.5679	2.5679		2.9045
H8	2.6332	1.9389	1.0357	2.3835	3.3988	3.3988	2.9045

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.359	C1	C2	H7	115.791
C2	C1	H4	111.529	C2	C1	H5	110.499
C2	C1	H6	110.499	C2	N3	H8	112.611
N3	C2	H7	115.850	H4	C1	H5	108.624
H4	C1	H6	108.624	H5	C1	H6	106.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.500
2	C	0.031
3	N	-0.465
4	H	0.158
5	H	0.178
6	H	0.178
7	H	0.165
8	H	0.254

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

	x	y	z	Total
	-2.381	-1.732	0.000	2.944
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	5.603	-0.179	0.000
y	-0.179	4.069	0.000
z	0.000	0.000	2.602

<r²> (average value of r²) Å²

<r²>	51.103
(<r²>)^1/2	7.149

	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/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)