CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVDZ

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 M06-2X/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.903119
Energy at 298.15K	-133.908531
HF Energy	-133.903119
Nuclear repulsion energy	70.841349

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3460	2.50
2	A'	3144	3144	22.86
3	A'	3106	3106	21.19
4	A'	3049	3049	5.96
5	A'	1769	1769	79.36
6	A'	1448	1448	36.43
7	A'	1425	1425	17.25
8	A'	1371	1371	7.74
9	A'	1285	1285	47.34
10	A'	1073	1073	15.78
11	A'	917	917	4.40
12	A'	494	494	6.56
13	A"	3126	3126	7.48
14	A"	1437	1437	10.23
15	A"	1149	1149	52.00
16	A"	1064	1064	7.55
17	A"	688	688	6.08
18	A"	151	151	0.18

Unscaled Zero Point Vibrational Energy (zpe) 15076.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15076.4 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 M06-2X/aug-cc-pVDZ

A	B	C
1.67161	0.32889	0.28968

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	-0.619	0.000
C2	0.000	0.485	0.000
N3	1.265	0.370	0.000
H4	-0.536	-1.603	0.000
H5	-1.666	-0.534	0.884
H6	-1.666	-0.534	-0.884
H7	-0.402	1.508	0.000
H8	1.530	-0.621	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5019	2.4885	1.0966	1.0984	1.0984	2.2144	2.5489
C2	1.5019		1.2698	2.1558	2.1433	2.1433	1.0992	1.8878
N3	2.4885	1.2698		2.6717	3.1916	3.1916	2.0177	1.0263
H4	1.0966	2.1558	2.6717		1.7890	1.7890	3.1142	2.2877
H5	1.0984	2.1433	3.1916	1.7890		1.7672	2.5590	3.3169
H6	1.0984	2.1433	3.1916	1.7890	1.7672		2.5590	3.3169
H7	2.2144	1.0992	2.0177	3.1142	2.5590	2.5590		2.8748
H8	2.5489	1.8878	1.0263	2.2877	3.3169	3.3169	2.8748

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.545	C1	C2	H7	115.846
C2	C1	H4	111.161	C2	C1	H5	110.053
C2	C1	H6	110.053	C2	N3	H8	110.154
N3	C2	H7	116.609	H4	C1	H5	109.182
H4	C1	H6	109.182	H5	C1	H6	107.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.677
2	C	0.582
3	N	-0.226
4	H	-0.321
5	H	-0.130
6	H	-0.130
7	H	-0.421
8	H	-0.031

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

	x	y	z	Total
	-2.155	-1.415	0.000	2.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.617	-3.258	0.000
y	-3.258	-19.038	0.000
z	0.000	0.000	-20.060

Traceless
	x	y	z
x	-2.068	-3.258	0.000
y	-3.258	1.800	0.000
z	0.000	0.000	0.267

Polar
3z²-r²	0.534
x²-y²	-2.579
xy	-3.258
xz	0.000
yz	0.000

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

	x	y	z
x	6.449	0.148	0.000
y	0.148	5.052	0.000
z	0.000	0.000	4.050

<r²> (average value of r²) Å²

<r²>	50.434
(<r²>)^1/2	7.102

	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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)