CCCBDB calculation results Page

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

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-133.172085
Energy at 298.15K	-133.177589
HF Energy	-133.172085
Nuclear repulsion energy	70.684658

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3185	9.97
2	A'	3186	3042	7.04
3	A'	3068	2929	7.72
4	A'	3024	2886	62.51
5	A'	1730	1652	33.55
6	A'	1533	1464	12.72
7	A'	1452	1386	18.17
8	A'	1432	1367	33.68
9	A'	1300	1241	63.65
10	A'	1083	1034	28.58
11	A'	933	891	14.08
12	A'	491	469	17.97
13	A"	3125	2983	11.34
14	A"	1549	1479	14.73
15	A"	1154	1102	6.84
16	A"	1116	1066	7.46
17	A"	708	676	83.00
18	A"	197	188	0.62

Unscaled Zero Point Vibrational Energy (zpe) 15209.5 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 14519.0 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 mPW1PW91/3-21G

A	B	C
1.76646	0.32583	0.29003

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.040	-0.626	0.000
C2	0.000	0.457	0.000
N3	1.244	0.172	0.000
H4	-0.540	-1.596	0.000
H5	-1.683	-0.542	0.885
H6	-1.683	-0.542	-0.885
H7	-0.406	1.477	0.000
H8	1.845	1.014	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5014	2.4195	1.0913	1.0966	1.0966	2.1970	3.3188
C2	1.5014		1.2761	2.1226	2.1474	2.1474	1.0984	1.9274
N3	2.4195	1.2761		2.5117	3.1396	3.1396	2.1038	1.0345
H4	1.0913	2.1226	2.5117		1.7885	1.7885	3.0763	3.5356
H5	1.0966	2.1474	3.1396	1.7885		1.7698	2.5478	3.9557
H6	1.0966	2.1474	3.1396	1.7885	1.7698		2.5478	3.9557
H7	2.1970	1.0984	2.1038	3.0763	2.5478	2.5478		2.2982
H8	3.3188	1.9274	1.0345	3.5356	3.9557	3.9557	2.2982

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	120.958	C1	C2	H7	114.468
C2	C1	H4	108.874	C2	C1	H5	110.519
C2	C1	H6	110.519	C2	N3	H8	112.640
N3	C2	H7	124.574	H4	C1	H5	109.661
H4	C1	H6	109.661	H5	C1	H6	107.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.685
2	C	0.049
3	N	-0.538
4	H	0.251
5	H	0.230
6	H	0.230
7	H	0.193
8	H	0.269

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

	x	y	z	Total
	-1.209	1.552	0.000	1.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.988	2.777	0.000
y	2.777	-17.565	0.000
z	0.000	0.000	-19.620

Traceless
	x	y	z
x	-0.395	2.777	0.000
y	2.777	1.739	0.000
z	0.000	0.000	-1.344

Polar
3z²-r²	-2.688
x²-y²	-1.423
xy	2.777
xz	0.000
yz	0.000

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

	x	y	z
x	5.309	0.342	0.000
y	0.342	3.705	0.000
z	0.000	0.000	2.377

<r²> (average value of r²) Å²

<r²>	50.263
(<r²>)^1/2	7.090

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-133.172127
Energy at 298.15K	-133.177575
HF Energy	-133.172127
Nuclear repulsion energy	70.504856

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3141	18.69
2	A'	3156	3012	25.72
3	A'	3118	2977	19.49
4	A'	3062	2923	6.07
5	A'	1717	1639	25.87
6	A'	1540	1470	29.01
7	A'	1452	1386	10.72
8	A'	1448	1382	31.86
9	A'	1303	1244	101.09
10	A'	1085	1036	30.22
11	A'	910	869	3.21
12	A'	492	469	6.87
13	A"	3127	2985	7.62
14	A"	1541	1471	13.49
15	A"	1175	1122	60.18
16	A"	1115	1064	12.69
17	A"	714	681	5.87
18	A"	161	153	1.85

Unscaled Zero Point Vibrational Energy (zpe) 15201.5 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 14511.3 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 mPW1PW91/3-21G

A	B	C
1.69080	0.32258	0.28533

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.623	0.000
C2	0.000	0.479	0.000
N3	1.272	0.382	0.000
H4	-0.557	-1.610	0.000
H5	-1.674	-0.539	0.884
H6	-1.674	-0.539	-0.884
H7	-0.415	1.488	0.000
H8	1.592	-0.607	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5079	2.5117	1.0945	1.0968	1.0968	2.1988	2.6219
C2	1.5079		1.2760	2.1614	2.1490	2.1490	1.0915	1.9268
N3	2.5117	1.2760		2.7039	3.2108	3.2108	2.0178	1.0386
H4	1.0945	2.1614	2.7039		1.7822	1.7822	3.1013	2.3715
H5	1.0968	2.1490	3.2108	1.7822		1.7671	2.5445	3.3843
H6	1.0968	2.1490	3.2108	1.7822	1.7671		2.5445	3.3843
H7	2.1988	1.0915	2.0178	3.1013	2.5445	2.5445		2.9010
H8	2.6219	1.9268	1.0386	2.3715	3.3843	3.3843	2.9010

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.712	C1	C2	H7	114.585
C2	C1	H4	111.318	C2	C1	H5	110.191
C2	C1	H6	110.191	C2	N3	H8	112.295
N3	C2	H7	116.703	H4	C1	H5	108.850
H4	C1	H6	108.850	H5	C1	H6	107.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.708
2	C	0.052
3	N	-0.537
4	H	0.221
5	H	0.242
6	H	0.242
7	H	0.228
8	H	0.261

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

	x	y	z	Total
	-1.892	-1.593	0.000	2.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.749	-3.415	0.000
y	-3.415	-18.881	0.000
z	0.000	0.000	-19.593

Traceless
	x	y	z
x	-1.512	-3.415	0.000
y	-3.415	1.290	0.000
z	0.000	0.000	0.222

Polar
3z²-r²	0.444
x²-y²	-1.868
xy	-3.415
xz	0.000
yz	0.000

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

	x	y	z
x	5.112	-0.213	0.000
y	-0.213	3.752	0.000
z	0.000	0.000	2.369

<r²> (average value of r²) Å²

<r²>	50.684
(<r²>)^1/2	7.119

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)