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 mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-133.967643
Energy at 298.15K	-133.973118
HF Energy	-133.967643
Nuclear repulsion energy	71.220973

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3349	0.36
2	A'	3161	3032	9.91
3	A'	3049	2924	9.99
4	A'	3016	2893	62.58
5	A'	1755	1683	74.67
6	A'	1468	1408	15.69
7	A'	1438	1379	23.98
8	A'	1387	1330	13.75
9	A'	1277	1225	32.01
10	A'	1063	1020	31.81
11	A'	933	895	7.74
12	A'	489	469	17.85
13	A"	3106	2979	11.60
14	A"	1475	1415	8.87
15	A"	1138	1092	5.50
16	A"	1077	1034	12.57
17	A"	683	655	51.85
18	A"	192	184	1.34

Unscaled Zero Point Vibrational Energy (zpe) 15098.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 14482.6 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/cc-pVTZ

A	B	C
1.80833	0.32941	0.29369

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.026	-0.634	0.000
C2	0.000	0.445	0.000
N3	1.237	0.188	0.000
H4	-0.547	-1.610	0.000
H5	-1.672	-0.545	0.877
H6	-1.672	-0.545	-0.877
H7	-0.391	1.470	0.000
H8	1.783	1.046	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4892	2.4078	1.0874	1.0923	1.0923	2.1979	3.2737
C2	1.4892		1.2634	2.1263	2.1317	2.1317	1.0972	1.8819
N3	2.4078	1.2634		2.5322	3.1253	3.1253	2.0725	1.0176
H4	1.0874	2.1263	2.5322		1.7802	1.7802	3.0839	3.5331
H5	1.0923	2.1317	3.1253	1.7802		1.7530	2.5435	3.9038
H6	1.0923	2.1317	3.1253	1.7802	1.7530		2.5435	3.9038
H7	2.1979	1.0972	2.0725	3.0839	2.5435	2.5435		2.2155
H8	3.2737	1.8819	1.0176	3.5331	3.9038	3.9038	2.2155

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.815	C1	C2	H7	115.544
C2	C1	H4	110.254	C2	C1	H5	110.389
C2	C1	H6	110.389	C2	N3	H8	110.729
N3	C2	H7	122.641	H4	C1	H5	109.509
H4	C1	H6	109.509	H5	C1	H6	106.724

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.210
2	C	-0.023
3	N	-0.231
4	H	0.100
5	H	0.090
6	H	0.090
7	H	0.054
8	H	0.132

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

	x	y	z	Total
	-1.476	1.339	0.000	1.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.649	2.443	0.000
y	2.443	-17.685	0.000
z	0.000	0.000	-19.697

Traceless
	x	y	z
x	-0.958	2.443	0.000
y	2.443	1.989	0.000
z	0.000	0.000	-1.030

Polar
3z²-r²	-2.061
x²-y²	-1.965
xy	2.443
xz	0.000
yz	0.000

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

	x	y	z
x	6.133	0.349	0.000
y	0.349	4.704	0.000
z	0.000	0.000	3.512

<r²> (average value of r²) Å²

<r²>	49.951
(<r²>)^1/2	7.068

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-133.966664
Energy at 298.15K	-133.972125
HF Energy	-133.966664
Nuclear repulsion energy	71.199368

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3307	4.02
2	A'	3138	3010	22.54
3	A'	3076	2950	27.79
4	A'	3044	2919	7.57
5	A'	1755	1683	72.62
6	A'	1476	1416	27.99
7	A'	1432	1373	23.53
8	A'	1393	1337	7.74
9	A'	1284	1232	62.13
10	A'	1073	1030	20.38
11	A'	918	880	4.97
12	A'	492	472	7.11
13	A"	3108	2981	9.03
14	A"	1470	1410	9.64
15	A"	1153	1106	45.70
16	A"	1078	1034	10.11
17	A"	696	668	7.33
18	A"	177	170	0.45

Unscaled Zero Point Vibrational Energy (zpe) 15104.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 14488.3 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/cc-pVTZ

A	B	C
1.70105	0.33116	0.29205

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.012	-0.619	0.000
C2	0.000	0.480	0.000
N3	1.258	0.375	0.000
H4	-0.539	-1.600	0.000
H5	-1.660	-0.539	0.876
H6	-1.660	-0.539	-0.876
H7	-0.407	1.494	0.000
H8	1.533	-0.608	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4939	2.4788	1.0896	1.0923	1.0923	2.1978	2.5459
C2	1.4939		1.2625	2.1484	2.1353	2.1353	1.0931	1.8797
N3	2.4788	1.2625		2.6706	3.1809	3.1809	2.0062	1.0208
H4	1.0896	2.1484	2.6706		1.7753	1.7753	3.0969	2.2976
H5	1.0923	2.1353	3.1809	1.7753		1.7518	2.5431	3.3121
H6	1.0923	2.1353	3.1809	1.7753	1.7518		2.5431	3.3121
H7	2.1978	1.0931	2.0062	3.0969	2.5431	2.5431		2.8606
H8	2.5459	1.8797	1.0208	2.2976	3.3121	3.3121	2.8606

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.934	C1	C2	H7	115.457
C2	C1	H4	111.567	C2	C1	H5	110.347
C2	C1	H6	110.347	C2	N3	H8	110.375
N3	C2	H7	116.609	H4	C1	H5	108.906
H4	C1	H6	108.906	H5	C1	H6	106.624

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.228
2	C	-0.026
3	N	-0.249
4	H	0.083
5	H	0.094
6	H	0.094
7	H	0.110
8	H	0.124

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

	x	y	z	Total
	-2.037	-1.410	0.000	2.477
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.114	-3.132	0.000
y	-3.132	-18.840	0.000
z	0.000	0.000	-19.647

Traceless
	x	y	z
x	-1.871	-3.132	0.000
y	-3.132	1.541	0.000
z	0.000	0.000	0.330

Polar
3z²-r²	0.659
x²-y²	-2.274
xy	-3.132
xz	0.000
yz	0.000

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

	x	y	z
x	6.002	0.042	0.000
y	0.042	4.677	0.000
z	0.000	0.000	3.496

<r²> (average value of r²) Å²

<r²>	49.899
(<r²>)^1/2	7.064

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)