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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-133.796475
Energy at 298.15K	-133.801950
Nuclear repulsion energy	70.945952

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3301	4.14
2	A'	3188	3031	9.55
3	A'	3067	2917	11.55
4	A'	3039	2890	67.68
5	A'	1775	1688	69.25
6	A'	1497	1423	13.32
7	A'	1462	1391	22.42
8	A'	1409	1340	12.38
9	A'	1294	1230	36.17
10	A'	1075	1022	26.80
11	A'	944	898	6.97
12	A'	490	466	17.38
13	A"	3130	2976	13.69
14	A"	1504	1430	10.10
15	A"	1140	1084	9.68
16	A"	1089	1036	11.27
17	A"	687	654	58.88
18	A"	199	189	1.01

Unscaled Zero Point Vibrational Energy (zpe) 15229.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 14483.7 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 HSEh1PBE/6-31G*

A	B	C
1.78277	0.32791	0.29197

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.632	0.000
C2	0.000	0.450	0.000
N3	1.242	0.182	0.000
H4	-0.544	-1.610	0.000
H5	-1.679	-0.547	0.881
H6	-1.679	-0.547	-0.881
H7	-0.396	1.478	0.000
H8	1.789	1.046	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4936	2.4131	1.0923	1.0971	1.0971	2.2027	3.2810
C2	1.4936		1.2701	2.1302	2.1417	2.1417	1.1017	1.8861
N3	2.4131	1.2701		2.5296	3.1360	3.1360	2.0883	1.0230
H4	1.0923	2.1302	2.5296		1.7871	1.7871	3.0911	3.5352
H5	1.0971	2.1417	3.1360	1.7871		1.7618	2.5532	3.9166
H6	1.0971	2.1417	3.1360	1.7871	1.7618		2.5532	3.9166
H7	2.2027	1.1017	2.0883	3.0911	2.5532	2.5532		2.2278
H8	3.2810	1.8861	1.0230	3.5352	3.9166	3.9166	2.2278

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.442	C1	C2	H7	115.314
C2	C1	H4	109.955	C2	C1	H5	110.583
C2	C1	H6	110.583	C2	N3	H8	110.207
N3	C2	H7	123.244	H4	C1	H5	109.420
H4	C1	H6	109.420	H5	C1	H6	106.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.561
2	C	0.065
3	N	-0.530
4	H	0.205
5	H	0.187
6	H	0.187
7	H	0.143
8	H	0.305

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

	x	y	z	Total
	-1.417	1.433	0.000	2.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.360	2.553	0.000
y	2.553	-17.436	0.000
z	0.000	0.000	-19.512

Traceless
	x	y	z
x	-0.886	2.553	0.000
y	2.553	2.000	0.000
z	0.000	0.000	-1.113

Polar
3z²-r²	-2.227
x²-y²	-1.924
xy	2.553
xz	0.000
yz	0.000

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

	x	y	z
x	5.594	0.322	0.000
y	0.322	4.055	0.000
z	0.000	0.000	2.710

<r²> (average value of r²) Å²

<r²>	50.031
(<r²>)^1/2	7.073

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-133.795932
Energy at 298.15K	-133.801380
HF Energy	-133.795932
Nuclear repulsion energy	70.867318

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3257	10.00
2	A'	3160	3005	26.68
3	A'	3114	2962	28.98
4	A'	3061	2911	8.22
5	A'	1776	1689	68.31
6	A'	1505	1431	26.79
7	A'	1449	1378	24.42
8	A'	1417	1348	6.23
9	A'	1300	1237	56.90
10	A'	1082	1029	21.48
11	A'	927	882	4.20
12	A'	495	471	7.40
13	A"	3132	2979	10.13
14	A"	1497	1424	9.73
15	A"	1163	1106	46.16
16	A"	1088	1035	12.44
17	A"	692	659	8.94
18	A"	178	169	0.90

Unscaled Zero Point Vibrational Energy (zpe) 15230.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 14483.8 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 HSEh1PBE/6-31G*

A	B	C
1.69603	0.32726	0.28901

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.018	-0.622	0.000
C2	0.000	0.479	0.000
N3	1.265	0.381	0.000
H4	-0.545	-1.609	0.000
H5	-1.668	-0.543	0.880
H6	-1.668	-0.543	-0.880
H7	-0.409	1.496	0.000
H8	1.539	-0.608	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4991	2.4938	1.0949	1.0971	1.0971	2.2039	2.5571
C2	1.4991		1.2693	2.1577	2.1452	2.1452	1.0966	1.8844
N3	2.4938	1.2693		2.6899	3.1992	3.1992	2.0120	1.0263
H4	1.0949	2.1577	2.6899		1.7813	1.7813	3.1083	2.3115
H5	1.0971	2.1452	3.1992	1.7813		1.7602	2.5535	3.3265
H6	1.0971	2.1452	3.1992	1.7813	1.7602		2.5535	3.3265
H7	2.2039	1.0966	2.0120	3.1083	2.5535	2.5535		2.8679
H8	2.5571	1.8844	1.0263	2.3115	3.3265	3.3265	2.8679

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.337	C1	C2	H7	115.338
C2	C1	H4	111.619	C2	C1	H5	110.484
C2	C1	H6	110.484	C2	N3	H8	109.894
N3	C2	H7	116.325	H4	C1	H5	108.707
H4	C1	H6	108.707	H5	C1	H6	106.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.574
2	C	0.065
3	N	-0.524
4	H	0.179
5	H	0.197
6	H	0.197
7	H	0.166
8	H	0.294

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

	x	y	z	Total
	-2.022	-1.485	0.000	2.509
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.918	-3.211	0.000
y	-3.211	-18.731	0.000
z	0.000	0.000	-19.480

Traceless
	x	y	z
x	-1.812	-3.211	0.000
y	-3.211	1.468	0.000
z	0.000	0.000	0.344

Polar
3z²-r²	0.688
x²-y²	-2.187
xy	-3.211
xz	0.000
yz	0.000

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

	x	y	z
x	5.437	-0.117	0.000
y	-0.117	4.086	0.000
z	0.000	0.000	2.701

<r²> (average value of r²) Å²

<r²>	50.183
(<r²>)^1/2	7.084

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)