CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-133.935786
Energy at 298.15K	-133.941245
HF Energy	-133.935786
Nuclear repulsion energy	70.850874

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3303	4.42
2	A'	3154	3022	22.58
3	A'	3095	2966	26.19
4	A'	3048	2921	7.92
5	A'	1752	1678	78.99
6	A'	1451	1391	31.19
7	A'	1424	1365	18.54
8	A'	1372	1315	7.97
9	A'	1277	1224	51.77
10	A'	1070	1025	17.51
11	A'	919	881	4.90
12	A'	489	469	7.03
13	A"	3124	2993	8.69
14	A"	1445	1385	9.83
15	A"	1144	1096	46.55
16	A"	1061	1017	9.34
17	A"	690	661	7.26
18	A"	183	176	0.27

Unscaled Zero Point Vibrational Energy (zpe) 15072.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 14443.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
1.68348	0.32827	0.28950

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.019	-0.617	0.000
C2	0.000	0.480	0.000
N3	1.266	0.372	0.000
H4	-0.546	-1.607	0.000
H5	-1.669	-0.530	0.882
H6	-1.669	-0.530	-0.882
H7	-0.404	1.503	0.000
H8	1.539	-0.616	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4974	2.4899	1.0967	1.0993	1.0993	2.2078	2.5577
C2	1.4974		1.2708	2.1573	2.1414	2.1414	1.0998	1.8896
N3	2.4899	1.2708		2.6834	3.1950	3.1950	2.0170	1.0253
H4	1.0967	2.1573	2.6834		1.7881	1.7881	3.1133	2.3084
H5	1.0993	2.1414	3.1950	1.7881		1.7641	2.5525	3.3281
H6	1.0993	2.1414	3.1950	1.7881	1.7641		2.5525	3.3281
H7	2.2078	1.0998	2.0170	3.1133	2.5525	2.5525		2.8751
H8	2.5577	1.8896	1.0253	2.3084	3.3281	3.3281	2.8751

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.988	C1	C2	H7	115.591
C2	C1	H4	111.602	C2	C1	H5	110.163
C2	C1	H6	110.163	C2	N3	H8	110.312
N3	C2	H7	116.422	H4	C1	H5	109.029
H4	C1	H6	109.029	H5	C1	H6	106.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.384
2	C	0.523
3	N	-0.340
4	H	-0.194
5	H	-0.030
6	H	-0.030
7	H	-0.304
8	H	-0.010

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

	x	y	z	Total
	-2.182	-1.428	0.000	2.608
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.551	-3.258	0.000
y	-3.258	-18.997	0.000
z	0.000	0.000	-19.916

Traceless
	x	y	z
x	-2.094	-3.258	0.000
y	-3.258	1.736	0.000
z	0.000	0.000	0.358

Polar
3z²-r²	0.716
x²-y²	-2.554
xy	-3.258
xz	0.000
yz	0.000

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

	x	y	z
x	6.552	0.170	0.000
y	0.170	5.107	0.000
z	0.000	0.000	4.066

<r²> (average value of r²) Å²

<r²>	50.417
(<r²>)^1/2	7.100

	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: mPW1PW91/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)