CCCBDB calculation results Page

using model chemistry: SVWN/aug-cc-pVTZ

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 SVWN/aug-cc-pVTZ

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at SVWN/aug-cc-pVTZ

	hartrees
Energy at 0K	-133.268784
Energy at 298.15K	-133.274194
HF Energy	-133.268784
Nuclear repulsion energy	71.224186

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 SVWN/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3292	4.11
2	A'	3055	3031	10.02
3	A'	2970	2946	24.10
4	A'	2955	2932	3.06
5	A'	1713	1700	77.32
6	A'	1395	1384	34.20
7	A'	1360	1349	25.84
8	A'	1316	1306	19.11
9	A'	1221	1211	54.03
10	A'	1042	1034	20.12
11	A'	899	892	8.21
12	A'	480	476	6.72
13	A"	3026	3002	1.46
14	A"	1385	1374	12.97
15	A"	1093	1085	45.95
16	A"	1027	1018	9.49
17	A"	668	663	5.05
18	A"	188	186	0.48

Unscaled Zero Point Vibrational Energy (zpe) 14554.9 cm^-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 14439.9 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 SVWN/aug-cc-pVTZ

A	B	C
1.68217	0.33485	0.29451

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.011	-0.601	0.000
C2	0.000	0.477	0.000
N3	1.258	0.356	0.000
H4	-0.539	-1.593	0.000
H5	-1.667	-0.515	0.880
H6	-1.667	-0.515	-0.880
H7	-0.397	1.508	0.000
H8	1.526	-0.641	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4778	2.4628	1.0994	1.1015	1.1015	2.1965	2.5377
C2	1.4778		1.2642	2.1397	2.1308	2.1308	1.1048	1.8927
N3	2.4628	1.2642		2.6517	3.1773	3.1773	2.0167	1.0334
H4	1.0994	2.1397	2.6517		1.7921	1.7921	3.1050	2.2740
H5	1.1015	2.1308	3.1773	1.7921		1.7608	2.5463	3.3154
H6	1.1015	2.1308	3.1773	1.7921	1.7608		2.5463	3.3154
H7	2.1965	1.1048	2.0167	3.1050	2.5463	2.5463		2.8847
H8	2.5377	1.8927	1.0334	2.2740	3.3154	3.3154	2.8847

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.671	C1	C2	H7	115.783
C2	C1	H4	111.406	C2	C1	H5	110.557
C2	C1	H6	110.557	C2	N3	H8	110.525
N3	C2	H7	116.546	H4	C1	H5	109.024
H4	C1	H6	109.024	H5	C1	H6	106.116

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.503
2	C	-0.020
3	N	-0.528
4	H	0.203
5	H	0.210
6	H	0.210
7	H	0.349
8	H	0.079

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

	x	y	z	Total
	-2.198	-1.440	0.000	2.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.676	-3.145	0.000
y	-3.145	-19.162	0.000
z	0.000	0.000	-20.075

Traceless
	x	y	z
x	-2.057	-3.145	0.000
y	-3.145	1.714	0.000
z	0.000	0.000	0.343

Polar
3z²-r²	0.687
x²-y²	-2.514
xy	-3.145
xz	0.000
yz	0.000

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

	x	y	z
x	6.895	0.184	0.000
y	0.184	5.477	0.000
z	0.000	0.000	4.243

<r²> (average value of r²) Å²

<r²>	49.963
(<r²>)^1/2	7.068

	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: SVWN/aug-cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)