CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-133.742199
Energy at 298.15K	-133.747669
HF Energy	-133.742199
Nuclear repulsion energy	70.557125

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3236	18.10
2	A'	3168	3028	42.12
3	A'	3144	3005	8.55
4	A'	3057	2922	8.74
5	A'	1742	1666	49.62
6	A'	1523	1455	28.82
7	A'	1451	1387	22.65
8	A'	1447	1383	10.66
9	A'	1288	1231	80.31
10	A'	1092	1044	36.46
11	A'	944	903	3.25
12	A'	497	475	8.12
13	A"	3137	2999	10.38
14	A"	1516	1449	14.32
15	A"	1170	1118	59.47
16	A"	1112	1063	19.28
17	A"	717	686	9.76
18	A"	170	163	1.60

Unscaled Zero Point Vibrational Energy (zpe) 15280.2 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 14606.3 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 PBE1PBE/6-31G

A	B	C
1.68419	0.32418	0.28630

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.607	0.000
C2	0.000	0.480	0.000
N3	1.276	0.361	0.000
H4	-0.573	-1.601	0.000
H5	-1.681	-0.523	0.881
H6	-1.681	-0.523	-0.881
H7	-0.387	1.501	0.000
H8	1.591	-0.620	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4994	2.5034	1.0951	1.0971	1.0971	2.2051	2.6240
C2	1.4994		1.2810	2.1584	2.1465	2.1465	1.0923	1.9343
N3	2.5034	1.2810		2.6963	3.2094	3.2094	2.0158	1.0311
H4	1.0951	2.1584	2.6963		1.7795	1.7795	3.1080	2.3764
H5	1.0971	2.1465	3.2094	1.7795		1.7620	2.5588	3.3902
H6	1.0971	2.1465	3.2094	1.7795	1.7620		2.5588	3.3902
H7	2.2051	1.0923	2.0158	3.1080	2.5588	2.5588		2.9005
H8	2.6240	1.9343	1.0311	2.3764	3.3902	3.3902	2.9005

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.242	C1	C2	H7	115.710
C2	C1	H4	111.647	C2	C1	H5	110.567
C2	C1	H6	110.567	C2	N3	H8	113.119
N3	C2	H7	116.048	H4	C1	H5	108.532
H4	C1	H6	108.532	H5	C1	H6	106.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.554
2	C	0.026
3	N	-0.478
4	H	0.174
5	H	0.195
6	H	0.195
7	H	0.176
8	H	0.266

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

	x	y	z	Total
	-2.145	-1.677	0.000	2.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.240	-3.616	0.000
y	-3.616	-18.966	0.000
z	0.000	0.000	-19.629

Traceless
	x	y	z
x	-1.942	-3.616	0.000
y	-3.616	1.468	0.000
z	0.000	0.000	0.474

Polar
3z²-r²	0.949
x²-y²	-2.273
xy	-3.616
xz	0.000
yz	0.000

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

	x	y	z
x	5.516	-0.194	0.000
y	-0.194	3.984	0.000
z	0.000	0.000	2.579

<r²> (average value of r²) Å²

<r²>	50.718
(<r²>)^1/2	7.122

	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: PBE1PBE/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)