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	-133.784658
Energy at 298.15K	-133.790113
HF Energy	-133.784658
Nuclear repulsion energy	70.858938

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'	3431	3270	9.34
2	A'	3161	3013	25.28
3	A'	3116	2970	28.37
4	A'	3063	2919	7.83
5	A'	1778	1694	68.04
6	A'	1505	1434	26.96
7	A'	1449	1381	24.58
8	A'	1417	1351	6.42
9	A'	1300	1239	56.44
10	A'	1082	1031	21.81
11	A'	928	884	4.24
12	A'	495	472	7.35
13	A"	3135	2988	9.43
14	A"	1497	1426	9.97
15	A"	1163	1108	46.90
16	A"	1088	1037	12.43
17	A"	692	660	8.79
18	A"	177	169	0.91

Unscaled Zero Point Vibrational Energy (zpe) 15236.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 14521.8 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 PBE1PBE/6-31G**

A	B	C
1.69587	0.32716	0.28893

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	-1.018	-0.622	0.000
C2	0.000	0.479	0.000
N3	1.266	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		1.4993	2.4942	1.0951	1.0972	1.0972	2.2042	2.5573
C2	1.4993		1.2694	2.1582	2.1452	2.1452	1.0967	1.8844
N3	2.4942	1.2694		2.6907	3.1994	3.1994	2.0120	1.0263
H4	1.0951	2.1582	2.6907		1.7815	1.7815	3.1089	2.3121
H5	1.0972	2.1452	3.1994	1.7815		1.7606	2.5536	3.3267
H6	1.0972	2.1452	3.1994	1.7815	1.7606		2.5536	3.3267
H7	2.2042	1.0967	2.0120	3.1089	2.5536	2.5536		2.8678
H8	2.5573	1.8844	1.0263	2.3121	3.3267	3.3267	2.8678

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.348	C1	C2	H7	115.344
C2	C1	H4	111.632	C2	C1	H5	110.466
C2	C1	H6	110.466	C2	N3	H8	109.878
N3	C2	H7	116.308	H4	C1	H5	108.709
H4	C1	H6	108.709	H5	C1	H6	106.707

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.582
2	C	0.063
3	N	-0.526
4	H	0.182
5	H	0.199
6	H	0.199
7	H	0.169
8	H	0.295

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

	x	y	z	Total
	-2.024	-1.488	0.000	2.513
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.915	-3.220	0.000
y	-3.220	-18.723	0.000
z	0.000	0.000	-19.486

Traceless
	x	y	z
x	-1.811	-3.220	0.000
y	-3.220	1.477	0.000
z	0.000	0.000	0.333

Polar
3z²-r²	0.667
x²-y²	-2.192
xy	-3.220
xz	0.000
yz	0.000

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

	x	y	z
x	5.432	-0.114	0.000
y	-0.114	4.078	0.000
z	0.000	0.000	2.700

<r²> (average value of r²) Å²

<r²>	50.191
(<r²>)^1/2	7.085

	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)