CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/6-31G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-133.885992
Energy at 298.15K	-133.891395
HF Energy	-133.885992
Nuclear repulsion energy	70.909794

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3289	5.19
2	A'	3156	3000	22.10
3	A'	3114	2960	27.72
4	A'	3061	2910	6.31
5	A'	1794	1705	70.39
6	A'	1492	1418	24.61
7	A'	1442	1370	25.16
8	A'	1407	1338	5.34
9	A'	1296	1232	55.17
10	A'	1078	1025	19.36
11	A'	923	877	3.65
12	A'	500	476	7.50
13	A"	3139	2983	9.15
14	A"	1483	1409	8.55
15	A"	1166	1108	48.51
16	A"	1083	1029	10.21
17	A"	692	657	8.86
18	A"	143	136	0.75

Unscaled Zero Point Vibrational Energy (zpe) 15215.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 14460.7 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/6-31G**

A	B	C
1.68629	0.32829	0.28953

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.017	-0.624	0.000
C2	0.000	0.483	0.000
N3	1.263	0.379	0.000
H4	-0.535	-1.605	0.000
H5	-1.663	-0.547	0.880
H6	-1.663	-0.547	-0.880
H7	-0.409	1.500	0.000
H8	1.531	-0.611	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5032	2.4909	1.0931	1.0945	1.0945	2.2087	2.5478
C2	1.5032		1.2673	2.1558	2.1450	2.1450	1.0958	1.8817
N3	2.4909	1.2673		2.6780	3.1928	3.1928	2.0130	1.0259
H4	1.0931	2.1558	2.6780		1.7795	1.7795	3.1073	2.2928
H5	1.0945	2.1450	3.1928	1.7795		1.7602	2.5562	3.3136
H6	1.0945	2.1450	3.1928	1.7795	1.7602		2.5562	3.3136
H7	2.2087	1.0958	2.0130	3.1073	2.5562	2.5562		2.8669
H8	2.5478	1.8817	1.0259	2.2928	3.3136	3.3136	2.8669

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.866	C1	C2	H7	115.496
C2	C1	H4	111.284	C2	C1	H5	110.333
C2	C1	H6	110.333	C2	N3	H8	109.834
N3	C2	H7	116.637	H4	C1	H5	108.865
H4	C1	H6	108.865	H5	C1	H6	107.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	0.111
3	N	-0.483
4	H	0.129
5	H	0.150
6	H	0.150
7	H	0.123
8	H	0.237

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

	x	y	z	Total
	-2.001	-1.466	0.000	2.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.005	-3.178	0.000
y	-3.178	-18.824	0.000
z	0.000	0.000	-19.565

Traceless
	x	y	z
x	-1.810	-3.178	0.000
y	-3.178	1.461	0.000
z	0.000	0.000	0.350

Polar
3z²-r²	0.699
x²-y²	-2.181
xy	-3.178
xz	0.000
yz	0.000

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

	x	y	z
x	5.439	-0.154	0.000
y	-0.154	4.141	0.000
z	0.000	0.000	2.762

<r²> (average value of r²) Å²

<r²>	50.155
(<r²>)^1/2	7.082

	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/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)