CCCBDB calculation results Page

using model chemistry: TPSSh/aug-cc-pVDZ

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 TPSSh/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at TPSSh/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.979047
Energy at 298.15K	-133.984489
HF Energy	-133.979047
Nuclear repulsion energy	70.540894

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3254	9.23
2	A'	3112	3010	33.79
3	A'	3065	2965	26.35
4	A'	3014	2916	11.77
5	A'	1707	1651	72.05
6	A'	1463	1416	27.65
7	A'	1423	1377	18.38
8	A'	1377	1332	4.68
9	A'	1273	1232	52.02
10	A'	1063	1028	15.61
11	A'	905	876	4.49
12	A'	475	460	7.33
13	A"	3079	2979	14.36
14	A"	1459	1411	7.63
15	A"	1141	1103	46.57
16	A"	1058	1023	6.16
17	A"	680	658	7.33
18	A"	185	179	0.23

Unscaled Zero Point Vibrational Energy (zpe) 14921.5 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 14433.6 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 TPSSh/aug-cc-pVDZ

A	B	C
1.67180	0.32502	0.28672

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.619	0.000
C2	0.000	0.483	0.000
N3	1.273	0.372	0.000
H4	-0.550	-1.609	0.000
H5	-1.676	-0.531	0.885
H6	-1.676	-0.531	-0.885
H7	-0.400	1.508	0.000
H8	1.543	-0.623	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5049	2.5034	1.0985	1.1015	1.1015	2.2168	2.5685
C2	1.5049		1.2782	2.1628	2.1494	2.1494	1.1005	1.8980
N3	2.5034	1.2782		2.6926	3.2090	3.2090	2.0224	1.0307
H4	1.0985	2.1628	2.6926		1.7921	1.7921	3.1206	2.3138
H5	1.1015	2.1494	3.2090	1.7921		1.7691	2.5631	3.3396
H6	1.1015	2.1494	3.2090	1.7921	1.7691		2.5631	3.3396
H7	2.2168	1.1005	2.0224	3.1206	2.5631	2.5631		2.8835
H8	2.5685	1.8980	1.0307	2.3138	3.3396	3.3396	2.8835

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.994	C1	C2	H7	115.731
C2	C1	H4	111.396	C2	C1	H5	110.143
C2	C1	H6	110.143	C2	N3	H8	110.123
N3	C2	H7	116.274	H4	C1	H5	109.098
H4	C1	H6	109.098	H5	C1	H6	106.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.412
2	C	0.547
3	N	-0.333
4	H	-0.205
5	H	-0.047
6	H	-0.047
7	H	-0.316
8	H	-0.011

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

	x	y	z	Total
	-2.439	-1.434	0.000	2.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.711	0.191	0.000
y	0.191	5.240	0.000
z	0.000	0.000	4.127

<r²> (average value of r²) Å²

<r²>	50.807
(<r²>)^1/2	7.128

	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: TPSSh/aug-cc-pVDZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)