CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-133.964934
Energy at 298.15K	-133.970362
HF Energy	-133.964934
Nuclear repulsion energy	70.616266

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3240	14.92
2	A'	3128	2999	34.44
3	A'	3080	2953	31.71
4	A'	3033	2908	12.12
5	A'	1730	1659	62.15
6	A'	1504	1442	23.07
7	A'	1442	1383	22.90
8	A'	1410	1352	3.50
9	A'	1289	1236	58.19
10	A'	1069	1025	19.47
11	A'	907	870	4.03
12	A'	482	462	7.45
13	A"	3098	2970	16.16
14	A"	1498	1436	7.00
15	A"	1157	1109	45.39
16	A"	1077	1032	8.87
17	A"	681	653	8.81
18	A"	176	169	0.79

Unscaled Zero Point Vibrational Energy (zpe) 15069.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 14447.5 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/6-31G**

A	B	C
1.68928	0.32424	0.28647

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.624	0.000
C2	0.000	0.481	0.000
N3	1.272	0.382	0.000
H4	-0.550	-1.611	0.000
H5	-1.673	-0.543	0.880
H6	-1.673	-0.543	-0.880
H7	-0.408	1.498	0.000
H8	1.543	-0.611	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5065	2.5068	1.0942	1.0967	1.0967	2.2099	2.5669
C2	1.5065		1.2759	2.1627	2.1501	2.1501	1.0961	1.8903
N3	2.5068	1.2759		2.7003	3.2101	3.2101	2.0171	1.0295
H4	1.0942	2.1627	2.7003		1.7818	1.7818	3.1120	2.3196
H5	1.0967	2.1501	3.2101	1.7818		1.7605	2.5578	3.3351
H6	1.0967	2.1501	3.2101	1.7818	1.7605		2.5578	3.3351
H7	2.2099	1.0961	2.0171	3.1120	2.5578	2.5578		2.8733
H8	2.5669	1.8903	1.0295	2.3196	3.3351	3.3351	2.8733

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.374	C1	C2	H7	115.324
C2	C1	H4	111.536	C2	C1	H5	110.372
C2	C1	H6	110.372	C2	N3	H8	109.700
N3	C2	H7	116.302	H4	C1	H5	108.833
H4	C1	H6	108.833	H5	C1	H6	106.756

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.412
2	C	0.115
3	N	-0.480
4	H	0.130
5	H	0.147
6	H	0.147
7	H	0.123
8	H	0.231

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

	x	y	z	Total
	-1.981	-1.435	0.000	2.446
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	5.561	-0.110	0.000
y	-0.110	4.209	0.000
z	0.000	0.000	2.773

<r²> (average value of r²) Å²

<r²>	50.464
(<r²>)^1/2	7.104

	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/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)