CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-311G*

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

CS NH up

¹A^'

CS NH down

¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-133.944192
Energy at 298.15K	-133.949679
HF Energy	-133.944192
Nuclear repulsion energy	71.113102

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3331	3.79
2	A'	3168	3023	14.75
3	A'	3055	2915	13.59
4	A'	3020	2882	76.91
5	A'	1764	1683	73.00
6	A'	1491	1423	17.64
7	A'	1460	1394	26.29
8	A'	1402	1338	16.16
9	A'	1297	1238	33.47
10	A'	1077	1028	28.34
11	A'	939	896	7.41
12	A'	492	470	17.79
13	A"	3112	2970	18.53
14	A"	1496	1428	12.06
15	A"	1144	1092	9.48
16	A"	1090	1040	12.80
17	A"	691	659	61.13
18	A"	197	188	1.19

Unscaled Zero Point Vibrational Energy (zpe) 15192.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 14499.7 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 mPW1PW91/6-311G*

A	B	C
1.79814	0.32877	0.29296

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.027	-0.634	0.000
C2	0.000	0.448	0.000
N3	1.238	0.187	0.000
H4	-0.543	-1.609	0.000
H5	-1.675	-0.552	0.878
H6	-1.675	-0.552	-0.878
H7	-0.394	1.474	0.000
H8	1.784	1.047	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4918	2.4097	1.0891	1.0941	1.0941	2.2015	3.2760
C2	1.4918		1.2652	2.1274	2.1390	2.1390	1.0999	1.8824
N3	2.4097	1.2652		2.5296	3.1310	3.1310	2.0789	1.0191
H4	1.0891	2.1274	2.5296		1.7808	1.7808	3.0874	3.5318
H5	1.0941	2.1390	3.1310	1.7808		1.7560	2.5529	3.9109
H6	1.0941	2.1390	3.1310	1.7808	1.7560		2.5529	3.9109
H7	2.2015	1.0999	2.0789	3.0874	2.5529	2.5529		2.2199
H8	3.2760	1.8824	1.0191	3.5318	3.9109	3.9109	2.2199

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.641	C1	C2	H7	115.473
C2	C1	H4	110.055	C2	C1	H5	110.683
C2	C1	H6	110.683	C2	N3	H8	110.522
N3	C2	H7	122.886	H4	C1	H5	109.307
H4	C1	H6	109.307	H5	C1	H6	106.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.689
2	C	-0.015
3	N	-0.470
4	H	0.246
5	H	0.233
6	H	0.233
7	H	0.178
8	H	0.284

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

	x	y	z	Total
	-1.418	1.474	0.000	2.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.656	2.564	0.000
y	2.564	-17.614	0.000
z	0.000	0.000	-19.765

Traceless
	x	y	z
x	-0.967	2.564	0.000
y	2.564	2.097	0.000
z	0.000	0.000	-1.130

Polar
3z²-r²	-2.260
x²-y²	-2.042
xy	2.564
xz	0.000
yz	0.000

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

	x	y	z
x	5.817	0.307	0.000
y	0.307	4.323	0.000
z	0.000	0.000	3.027

<r²> (average value of r²) Å²

<r²>	50.053
(<r²>)^1/2	7.075

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-133.942864
Energy at 298.15K	-133.948307
HF Energy	-133.942864
Nuclear repulsion energy	71.025471

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3286	10.62
2	A'	3141	2998	34.00
3	A'	3090	2949	31.74
4	A'	3049	2910	11.24
5	A'	1763	1682	73.95
6	A'	1498	1430	31.93
7	A'	1447	1381	22.43
8	A'	1410	1345	10.26
9	A'	1301	1242	59.63
10	A'	1079	1030	20.16
11	A'	920	878	4.17
12	A'	494	472	7.92
13	A"	3115	2972	14.41
14	A"	1490	1422	12.51
15	A"	1164	1111	53.37
16	A"	1087	1037	9.32
17	A"	693	661	8.08
18	A"	168	160	0.80

Unscaled Zero Point Vibrational Energy (zpe) 15176.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 14484.0 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 mPW1PW91/6-311G*

A	B	C
1.70502	0.32840	0.29006

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

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	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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)