CCCBDB calculation results Page

using model chemistry: M06-2X/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-133.134130
Energy at 298.15K	-133.139463
HF Energy	-133.134130
Nuclear repulsion energy	70.438946

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3161	10.98
2	A'	3116	2987	15.19
3	A'	3080	2953	16.98
4	A'	3037	2911	3.91
5	A'	1731	1659	27.47
6	A'	1537	1474	27.30
7	A'	1451	1392	13.38
8	A'	1449	1389	26.02
9	A'	1301	1247	96.97
10	A'	1080	1035	29.52
11	A'	910	872	2.49
12	A'	494	474	7.34
13	A"	3114	2986	4.80
14	A"	1533	1470	12.49
15	A"	1180	1131	63.25
16	A"	1118	1071	10.30
17	A"	714	685	6.31
18	A"	91	87	1.51

Unscaled Zero Point Vibrational Energy (zpe) 15115.7 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 14491.5 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/3-21G

A	B	C
1.67526	0.32267	0.28498

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.031	-0.624	0.000
C2	0.000	0.484	0.000
N3	1.272	0.379	0.000
H4	-0.549	-1.607	0.000
H5	-1.673	-0.545	0.885
H6	-1.673	-0.545	-0.885
H7	-0.410	1.495	0.000
H8	1.589	-0.612	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5141	2.5118	1.0945	1.0960	1.0960	2.2084	2.6203
C2	1.5141		1.2761	2.1620	2.1542	2.1542	1.0906	1.9308
N3	2.5118	1.2761		2.6939	3.2105	3.2105	2.0185	1.0406
H4	1.0945	2.1620	2.6939		1.7820	1.7820	3.1049	2.3581
H5	1.0960	2.1542	3.2105	1.7820		1.7690	2.5568	3.3810
H6	1.0960	2.1542	3.2105	1.7820	1.7690		2.5568	3.3810
H7	2.2084	1.0906	2.0185	3.1049	2.5568	2.5568		2.9047
H8	2.6203	1.9308	1.0406	2.3581	3.3810	3.3810	2.9047

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.177	C1	C2	H7	114.987
C2	C1	H4	110.934	C2	C1	H5	110.223
C2	C1	H6	110.223	C2	N3	H8	112.513
N3	C2	H7	116.836	H4	C1	H5	108.881
H4	C1	H6	108.881	H5	C1	H6	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.650
2	C	0.049
3	N	-0.521
4	H	0.203
5	H	0.225
6	H	0.225
7	H	0.215
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
	-1.899	-1.585	0.000	2.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.007	-3.450	0.000
y	-3.450	-19.055	0.000
z	0.000	0.000	-19.721

Traceless
	x	y	z
x	-1.619	-3.450	0.000
y	-3.450	1.309	0.000
z	0.000	0.000	0.310

Polar
3z²-r²	0.620
x²-y²	-1.952
xy	-3.450
xz	0.000
yz	0.000

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

	x	y	z
x	5.049	-0.242	0.000
y	-0.242	3.704	0.000
z	0.000	0.000	2.342

<r²> (average value of r²) Å²

<r²>	50.840
(<r²>)^1/2	7.130

	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/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)