CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-133.132158
Energy at 298.15K	-133.137749
HF Energy	-133.132158
Nuclear repulsion energy	71.577122

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3370	1.75
2	A'	3268	2962	20.12
3	A'	3178	2880	54.15
4	A'	3158	2862	19.59
5	A'	1888	1711	99.81
6	A'	1588	1439	12.06
7	A'	1558	1412	35.53
8	A'	1514	1373	9.26
9	A'	1370	1242	26.57
10	A'	1145	1038	29.35
11	A'	975	884	7.04
12	A'	523	474	20.71
13	A"	3207	2907	26.05
14	A"	1596	1446	7.79
15	A"	1248	1132	3.28
16	A"	1168	1058	20.67
17	A"	741	672	55.36
18	A"	199	180	3.13

Unscaled Zero Point Vibrational Energy (zpe) 16020.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14521.0 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 HF/Def2TZVPP

A	B	C
1.84837	0.32963	0.29479

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.018	-0.653	0.000
C2	0.000	0.444	0.000
N3	1.227	0.214	0.000
H4	-0.531	-1.617	0.000
H5	-1.656	-0.570	0.873
H6	-1.656	-0.570	-0.873
H7	-0.395	1.455	0.000
H8	1.761	1.061	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4963	2.4063	1.0799	1.0850	1.0850	2.1981	3.2656
C2	1.4963		1.2480	2.1279	2.1292	2.1292	1.0858	1.8666
N3	2.4063	1.2480		2.5381	3.1126	3.1126	2.0420	1.0021
H4	1.0799	2.1279	2.5381		1.7676	1.7676	3.0749	3.5256
H5	1.0850	2.1292	3.1126	1.7676		1.7470	2.5405	3.8864
H6	1.0850	2.1292	3.1126	1.7676	1.7470		2.5405	3.8864
H7	2.1981	1.0858	2.0420	3.0749	2.5405	2.5405		2.1920
H8	3.2656	1.8666	1.0021	3.5256	3.8864	3.8864	2.1920

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	122.268	C1	C2	H7	115.795
C2	C1	H4	110.333	C2	C1	H5	110.129
C2	C1	H6	110.129	C2	N3	H8	111.645
N3	C2	H7	121.937	H4	C1	H5	109.477
H4	C1	H6	109.477	H5	C1	H6	107.239

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	0.085
3	N	-0.376
4	H	0.090
5	H	0.057
6	H	0.057
7	H	0.027
8	H	0.160

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

	x	y	z	Total
	-1.660	1.460	0.000	2.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.157	2.466	0.000
y	2.466	-17.623	0.000
z	0.000	0.000	-20.004

Traceless
	x	y	z
x	-1.344	2.466	0.000
y	2.466	2.457	0.000
z	0.000	0.000	-1.114

Polar
3z²-r²	-2.227
x²-y²	-2.534
xy	2.466
xz	0.000
yz	0.000

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

	x	y	z
x	5.992	0.245	0.000
y	0.245	4.392	0.000
z	0.000	0.000	3.576

<r²> (average value of r²) Å²

<r²>	49.930
(<r²>)^1/2	7.066

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-133.130888
Energy at 298.15K	-133.136480
HF Energy	-133.130888
Nuclear repulsion energy	71.598825

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3342	1.39
2	A'	3245	2941	54.37
3	A'	3219	2918	11.78
4	A'	3160	2864	13.40
5	A'	1889	1712	102.61
6	A'	1596	1447	25.17
7	A'	1544	1400	18.07
8	A'	1521	1379	1.40
9	A'	1382	1252	70.01
10	A'	1148	1040	23.36
11	A'	966	876	1.79
12	A'	527	478	9.23
13	A"	3213	2913	21.17
14	A"	1591	1442	8.38
15	A"	1249	1132	43.27
16	A"	1176	1066	20.32
17	A"	761	690	14.35
18	A"	191	174	0.18

Unscaled Zero Point Vibrational Energy (zpe) 16032.4 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14531.8 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 HF/Def2TZVPP

A	B	C
1.71425	0.33382	0.29440

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.002	-0.629	0.000
C2	0.000	0.484	0.000
N3	1.242	0.381	0.000
H4	-0.523	-1.599	0.000
H5	-1.640	-0.551	0.873
H6	-1.640	-0.551	-0.873
H7	-0.402	1.487	0.000
H8	1.520	-0.584	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4970	2.4611	1.0820	1.0842	1.0842	2.1990	2.5227
C2	1.4970		1.2465	2.1468	2.1267	2.1267	1.0808	1.8578
N3	2.4611	1.2465		2.6525	3.1528	3.1528	1.9812	1.0047
H4	1.0820	2.1468	2.6525		1.7628	1.7628	3.0879	2.2810
H5	1.0842	2.1267	3.1528	1.7628		1.7462	2.5397	3.2789
H6	1.0842	2.1267	3.1528	1.7628	1.7462		2.5397	3.2789
H7	2.1990	1.0808	1.9812	3.0879	2.5397	2.5397		2.8255
H8	2.5227	1.8578	1.0047	2.2810	3.2789	3.2789	2.8255

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.314	C1	C2	H7	116.162
C2	C1	H4	111.689	C2	C1	H5	109.933
C2	C1	H6	109.933	C2	N3	H8	110.767
N3	C2	H7	116.524	H4	C1	H5	108.944
H4	C1	H6	108.944	H5	C1	H6	107.286

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	0.124
3	N	-0.381
4	H	0.052
5	H	0.062
6	H	0.062
7	H	0.049
8	H	0.148

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

	x	y	z	Total
	-2.195	-1.498	0.000	2.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.504	-3.485	0.000
y	-3.485	-19.081	0.000
z	0.000	0.000	-19.937

Traceless
	x	y	z
x	-1.995	-3.485	0.000
y	-3.485	1.639	0.000
z	0.000	0.000	0.355

Polar
3z²-r²	0.711
x²-y²	-2.423
xy	-3.485
xz	0.000
yz	0.000

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

	x	y	z
x	5.898	-0.010	0.000
y	-0.010	4.397	0.000
z	0.000	0.000	3.553

<r²> (average value of r²) Å²

<r²>	49.788
(<r²>)^1/2	7.056

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)