CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-133.804875
Energy at 298.15K	-133.810324
HF Energy	-133.804875
Nuclear repulsion energy	70.907152

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'	3448	3291	7.87
2	A'	3158	3014	22.87
3	A'	3101	2959	30.73
4	A'	3055	2916	7.86
5	A'	1774	1693	68.28
6	A'	1486	1418	25.86
7	A'	1438	1373	23.77
8	A'	1400	1336	6.80
9	A'	1289	1230	57.93
10	A'	1074	1025	21.68
11	A'	922	880	4.55
12	A'	495	472	7.22
13	A"	3131	2988	9.52
14	A"	1479	1412	9.46
15	A"	1158	1105	45.10
16	A"	1079	1029	12.64
17	A"	691	660	8.63
18	A"	178	170	0.91

Unscaled Zero Point Vibrational Energy (zpe) 15177.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 14484.1 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
1.69708	0.32770	0.28935

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	-1.017	-0.622	0.000
C2	0.000	0.479	0.000
N3	1.265	0.380	0.000
H4	-0.544	-1.608	0.000
H5	-1.667	-0.542	0.879
H6	-1.667	-0.542	-0.879
H7	-0.410	1.496	0.000
H8	1.537	-0.608	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4984	2.4923	1.0939	1.0961	1.0961	2.2026	2.5542
C2	1.4984		1.2688	2.1565	2.1433	2.1433	1.0969	1.8825
N3	2.4923	1.2688		2.6882	3.1969	3.1969	2.0129	1.0253
H4	1.0939	2.1565	2.6882		1.7802	1.7802	3.1068	2.3088
H5	1.0961	2.1433	3.1969	1.7802		1.7581	2.5506	3.3230
H6	1.0961	2.1433	3.1969	1.7802	1.7581		2.5506	3.3230
H7	2.2026	1.0969	2.0129	3.1068	2.5506	2.5506		2.8671
H8	2.5542	1.8825	1.0253	2.3088	3.3230	3.3230	2.8671

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.303	C1	C2	H7	115.271
C2	C1	H4	111.633	C2	C1	H5	110.445
C2	C1	H6	110.445	C2	N3	H8	109.835
N3	C2	H7	116.426	H4	C1	H5	108.759
H4	C1	H6	108.759	H5	C1	H6	106.647

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.443
2	C	0.109
3	N	-0.479
4	H	0.138
5	H	0.157
6	H	0.157
7	H	0.127
8	H	0.234

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

	x	y	z	Total
	-2.018	-1.472	0.000	2.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.856	-3.145	0.000
y	-3.145	-18.708	0.000
z	0.000	0.000	-19.454

Traceless
	x	y	z
x	-1.775	-3.145	0.000
y	-3.145	1.447	0.000
z	0.000	0.000	0.329

Polar
3z²-r²	0.657
x²-y²	-2.148
xy	-3.145
xz	0.000
yz	0.000

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

	x	y	z
x	5.487	-0.117	0.000
y	-0.117	4.146	0.000
z	0.000	0.000	2.755

<r²> (average value of r²) Å²

<r²>	50.112
(<r²>)^1/2	7.079

	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)