CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-133.959433
Energy at 298.15K	-133.964791
HF Energy	-133.959433
Nuclear repulsion energy	71.157925

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3347	1.14
2	A'	3165	3027	10.40
3	A'	3054	2921	13.25
4	A'	3032	2900	53.26
5	A'	1752	1676	86.35
6	A'	1471	1407	18.83
7	A'	1435	1372	15.91
8	A'	1389	1329	14.72
9	A'	1279	1223	27.58
10	A'	1069	1022	30.00
11	A'	932	891	8.89
12	A'	498	476	18.58
13	A"	3113	2978	11.51
14	A"	1476	1412	9.50
15	A"	1131	1082	4.51
16	A"	1072	1025	12.73
17	A"	673	644	54.10
18	A"	119	113	1.95

Unscaled Zero Point Vibrational Energy (zpe) 15077.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 14423.5 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 wB97X-D/aug-cc-pVTZ

A	B	C
1.81066	0.32822	0.29282

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.029	-0.638	0.000
C2	0.000	0.446	0.000
N3	1.237	0.193	0.000
H4	-0.548	-1.614	0.000
H5	-1.671	-0.547	0.878
H6	-1.671	-0.547	-0.878
H7	-0.393	1.469	0.000
H8	1.794	1.043	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4942	2.4135	1.0877	1.0915	1.0915	2.2011	3.2856
C2	1.4942		1.2629	2.1314	2.1326	2.1326	1.0963	1.8910
N3	2.4135	1.2629		2.5402	3.1265	3.1265	2.0705	1.0166
H4	1.0877	2.1314	2.5402		1.7802	1.7802	3.0871	3.5423
H5	1.0915	2.1326	3.1265	1.7802		1.7559	2.5434	3.9122
H6	1.0915	2.1326	3.1265	1.7802	1.7559		2.5434	3.9122
H7	2.2011	1.0963	2.0705	3.0871	2.5434	2.5434		2.2282
H8	3.2856	1.8910	1.0166	3.5423	3.9122	3.9122	2.2282

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.951	C1	C2	H7	115.492
C2	C1	H4	110.289	C2	C1	H5	110.149
C2	C1	H6	110.149	C2	N3	H8	111.660
N3	C2	H7	122.557	H4	C1	H5	109.554
H4	C1	H6	109.554	H5	C1	H6	107.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.624
2	C	-0.096
3	N	-0.559
4	H	0.249
5	H	0.257
6	H	0.257
7	H	0.426
8	H	0.091

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

	x	y	z	Total
	-1.605	1.380	0.000	2.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.908	2.558	0.000
y	2.558	-17.765	0.000
z	0.000	0.000	-19.890

Traceless
	x	y	z
x	-1.080	2.558	0.000
y	2.558	2.134	0.000
z	0.000	0.000	-1.054

Polar
3z²-r²	-2.107
x²-y²	-2.143
xy	2.558
xz	0.000
yz	0.000

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

	x	y	z
x	6.551	0.275	0.000
y	0.275	5.113	0.000
z	0.000	0.000	4.120

<r²> (average value of r²) Å²

<r²>	50.162
(<r²>)^1/2	7.083

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-133.958526
Energy at 298.15K	-133.963884
HF Energy	-133.958526
Nuclear repulsion energy	71.147531

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3307	3.55
2	A'	3143	3007	23.91
3	A'	3093	2958	24.77
4	A'	3049	2916	8.01
5	A'	1753	1677	80.36
6	A'	1482	1418	27.90
7	A'	1432	1370	22.17
8	A'	1398	1337	5.86
9	A'	1285	1230	54.71
10	A'	1078	1031	20.61
11	A'	918	879	4.13
12	A'	505	483	7.42
13	A"	3116	2981	9.02
14	A"	1471	1407	9.85
15	A"	1142	1093	48.39
16	A"	1074	1028	9.33
17	A"	686	656	7.24
18	A"	112	107	0.24

Unscaled Zero Point Vibrational Energy (zpe) 15097.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 14441.8 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 wB97X-D/aug-cc-pVTZ

A	B	C
1.69457	0.33074	0.29157

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.015	-0.616	0.000
C2	0.000	0.483	0.000
N3	1.260	0.369	0.000
H4	-0.541	-1.597	0.000
H5	-1.658	-0.532	0.878
H6	-1.658	-0.532	-0.878
H7	-0.396	1.499	0.000
H8	1.524	-0.618	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4961	2.4785	1.0896	1.0913	1.0913	2.2045	2.5387
C2	1.4961		1.2648	2.1495	2.1328	2.1328	1.0907	1.8799
N3	2.4785	1.2648		2.6657	3.1768	3.1768	2.0046	1.0213
H4	1.0896	2.1495	2.6657		1.7756	1.7756	3.1002	2.2851
H5	1.0913	2.1328	3.1768	1.7756		1.7559	2.5476	3.3015
H6	1.0913	2.1328	3.1768	1.7756	1.7559		2.5476	3.3015
H7	2.2045	1.0907	2.0046	3.1002	2.5476	2.5476		2.8579
H8	2.5387	1.8799	1.0213	2.2851	3.3015	3.3015	2.8579

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.524	C1	C2	H7	116.020
C2	C1	H4	111.493	C2	C1	H5	110.050
C2	C1	H6	110.050	C2	N3	H8	110.187
N3	C2	H7	116.456	H4	C1	H5	109.008
H4	C1	H6	109.008	H5	C1	H6	107.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.631
2	C	-0.098
3	N	-0.593
4	H	0.263
5	H	0.253
6	H	0.253
7	H	0.438
8	H	0.114

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

	x	y	z	Total
	-2.169	-1.442	0.000	2.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.416	-3.290	0.000
y	-3.290	-18.945	0.000
z	0.000	0.000	-19.826

Traceless
	x	y	z
x	-2.031	-3.290	0.000
y	-3.290	1.675	0.000
z	0.000	0.000	0.355

Polar
3z²-r²	0.711
x²-y²	-2.471
xy	-3.290
xz	0.000
yz	0.000

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

	x	y	z
x	6.477	0.160	0.000
y	0.160	5.081	0.000
z	0.000	0.000	4.088

<r²> (average value of r²) Å²

<r²>	50.078
(<r²>)^1/2	7.077

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: wB97X-D/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)