CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G*

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 HSEh1PBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-133.824322
Energy at 298.15K	-133.829766
HF Energy	-133.824322
Nuclear repulsion energy	71.003836

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3295	10.86
2	A'	3136	3010	33.22
3	A'	3084	2959	32.01
4	A'	3044	2921	10.87
5	A'	1762	1691	73.93
6	A'	1492	1432	32.53
7	A'	1443	1384	22.88
8	A'	1404	1347	11.14
9	A'	1298	1246	59.35
10	A'	1077	1034	19.85
11	A'	919	882	4.33
12	A'	495	475	7.89
13	A"	3110	2984	13.87
14	A"	1484	1424	12.77
15	A"	1161	1114	53.35
16	A"	1084	1040	9.16
17	A"	692	664	7.84
18	A"	170	164	0.83

Unscaled Zero Point Vibrational Energy (zpe) 15144.2 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 14532.4 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 HSEh1PBE/6-311G*

A	B	C
1.70302	0.32840	0.29002

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.015	-0.623	0.000
C2	0.000	0.478	0.000
N3	1.261	0.383	0.000
H4	-0.544	-1.610	0.000
H5	-1.665	-0.546	0.878
H6	-1.665	-0.546	-0.878
H7	-0.409	1.495	0.000
H8	1.544	-0.601	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4973	2.4885	1.0931	1.0951	1.0951	2.2029	2.5585
C2	1.4973		1.2649	2.1573	2.1428	2.1428	1.0963	1.8833
N3	2.4885	1.2649		2.6890	3.1933	3.1933	2.0068	1.0236
H4	1.0931	2.1573	2.6890		1.7770	1.7770	3.1076	2.3188
H5	1.0951	2.1428	3.1933	1.7770		1.7557	2.5523	3.3270
H6	1.0951	2.1428	3.1933	1.7770	1.7557		2.5523	3.3270
H7	2.2029	1.0963	2.0068	3.1076	2.5523	2.5523		2.8647
H8	2.5585	1.8833	1.0236	2.3188	3.3270	3.3270	2.8647

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.363	C1	C2	H7	115.417
C2	C1	H4	111.835	C2	C1	H5	110.540
C2	C1	H6	110.540	C2	N3	H8	110.315
N3	C2	H7	116.219	H4	C1	H5	108.594
H4	C1	H6	108.594	H5	C1	H6	106.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.717
2	C	-0.007
3	N	-0.467
4	H	0.226
5	H	0.243
6	H	0.243
7	H	0.208
8	H	0.270

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

	x	y	z	Total
	-2.014	-1.495	0.000	2.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.230	-3.339	0.000
y	-3.339	-18.983	0.000
z	0.000	0.000	-19.776

Traceless
	x	y	z
x	-1.851	-3.339	0.000
y	-3.339	1.520	0.000
z	0.000	0.000	0.330

Polar
3z²-r²	0.661
x²-y²	-2.247
xy	-3.339
xz	0.000
yz	0.000

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

	x	y	z
x	5.703	-0.044	0.000
y	-0.044	4.325	0.000
z	0.000	0.000	3.023

<r²> (average value of r²) Å²

<r²>	50.246
(<r²>)^1/2	7.088

	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/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)