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 mPW1PW91/6-311G**

	hartrees
Energy at 0K	-133.953443
Energy at 298.15K	-133.958923
HF Energy	-133.953443
Nuclear repulsion energy	71.109152

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'	3493	3342	0.51
2	A'	3165	3028	11.48
3	A'	3050	2918	10.67
4	A'	3015	2884	69.48
5	A'	1760	1683	73.45
6	A'	1471	1407	17.48
7	A'	1445	1382	23.21
8	A'	1386	1326	15.17
9	A'	1280	1225	33.33
10	A'	1066	1020	29.96
11	A'	935	894	7.43
12	A'	490	469	17.64
13	A"	3111	2976	14.84
14	A"	1478	1414	11.24
15	A"	1139	1090	6.90
16	A"	1079	1032	12.29
17	A"	687	657	56.27
18	A"	195	186	1.06

Unscaled Zero Point Vibrational Energy (zpe) 15121.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14466.4 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
1.79597	0.32885	0.29299

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	-1.028	-0.634	0.000
C2	0.000	0.448	0.000
N3	1.238	0.186	0.000
H4	-0.541	-1.609	0.000
H5	-1.674	-0.549	0.879
H6	-1.674	-0.549	-0.879
H7	-0.395	1.474	0.000
H8	1.783	1.048	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4924	2.4100	1.0892	1.0941	1.0941	2.2013	3.2760
C2	1.4924		1.2654	2.1266	2.1371	2.1371	1.0996	1.8816
N3	2.4100	1.2654		2.5276	3.1294	3.1294	2.0796	1.0194
H4	1.0892	2.1266	2.5276		1.7830	1.7830	3.0862	3.5299
H5	1.0941	2.1371	3.1294	1.7830		1.7574	2.5494	3.9082
H6	1.0941	2.1371	3.1294	1.7830	1.7574		2.5494	3.9082
H7	2.2013	1.0996	2.0796	3.0862	2.5494	2.5494		2.2196
H8	3.2760	1.8816	1.0194	3.5299	3.9082	3.9082	2.2196

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.603	C1	C2	H7	115.428
C2	C1	H4	109.940	C2	C1	H5	110.484
C2	C1	H6	110.484	C2	N3	H8	110.416
N3	C2	H7	122.969	H4	C1	H5	109.509
H4	C1	H6	109.509	H5	C1	H6	106.859

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.332
2	C	-0.010
3	N	-0.333
4	H	0.143
5	H	0.133
6	H	0.133
7	H	0.091
8	H	0.176

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

	x	y	z	Total
	-1.424	1.411	0.000	2.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.604	2.487	0.000
y	2.487	-17.622	0.000
z	0.000	0.000	-19.666

Traceless
	x	y	z
x	-0.960	2.487	0.000
y	2.487	2.013	0.000
z	0.000	0.000	-1.053

Polar
3z²-r²	-2.106
x²-y²	-1.982
xy	2.487
xz	0.000
yz	0.000

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

	x	y	z
x	5.883	0.323	0.000
y	0.323	4.403	0.000
z	0.000	0.000	3.112

<r²> (average value of r²) Å²

<r²>	50.013
(<r²>)^1/2	7.072

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-133.952331
Energy at 298.15K	-133.957779
HF Energy	-133.952331
Nuclear repulsion energy	71.048676

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'	3448	3299	4.54
2	A'	3140	3004	26.11
3	A'	3080	2947	30.18
4	A'	3045	2913	9.08
5	A'	1760	1683	73.50
6	A'	1478	1414	28.41
7	A'	1437	1375	22.06
8	A'	1392	1332	9.85
9	A'	1287	1232	58.62
10	A'	1072	1026	19.68
11	A'	917	878	4.56
12	A'	491	470	7.56
13	A"	3113	2978	11.34
14	A"	1472	1409	11.69
15	A"	1158	1108	48.34
16	A"	1077	1031	9.83
17	A"	695	664	7.48
18	A"	171	164	0.75

Unscaled Zero Point Vibrational Energy (zpe) 15117.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14462.5 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 mPW1PW91/6-311G**

A	B	C
1.70012	0.32915	0.29053

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	-1.015	-0.623	0.000
C2	0.000	0.479	0.000
N3	1.261	0.380	0.000
H4	-0.540	-1.606	0.000
H5	-1.662	-0.543	0.878
H6	-1.662	-0.543	-0.878
H7	-0.410	1.495	0.000
H8	1.536	-0.605	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4976	2.4867	1.0918	1.0940	1.0940	2.2018	2.5502
C2	1.4976		1.2648	2.1536	2.1399	2.1399	1.0950	1.8796
N3	2.4867	1.2648		2.6810	3.1890	3.1890	2.0080	1.0228
H4	1.0918	2.1536	2.6810		1.7777	1.7777	3.1030	2.3043
H5	1.0940	2.1399	3.1890	1.7777		1.7558	2.5479	3.3170
H6	1.0940	2.1399	3.1890	1.7777	1.7558		2.5479	3.3170
H7	2.2018	1.0950	2.0080	3.1030	2.5479	2.5479		2.8621
H8	2.5502	1.8796	1.0228	2.3043	3.3170	3.3170	2.8621

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.169	C1	C2	H7	115.384
C2	C1	H4	111.588	C2	C1	H5	110.351
C2	C1	H6	110.351	C2	N3	H8	110.055
N3	C2	H7	116.447	H4	C1	H5	108.838
H4	C1	H6	108.838	H5	C1	H6	106.732

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.342
2	C	-0.010
3	N	-0.329
4	H	0.120
5	H	0.140
6	H	0.140
7	H	0.120
8	H	0.161

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

	x	y	z	Total
	-2.018	-1.447	0.000	2.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.104	-3.210	0.000
y	-3.210	-18.851	0.000
z	0.000	0.000	-19.621

Traceless
	x	y	z
x	-1.867	-3.210	0.000
y	-3.210	1.511	0.000
z	0.000	0.000	0.356

Polar
3z²-r²	0.713
x²-y²	-2.252
xy	-3.210
xz	0.000
yz	0.000

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

	x	y	z
x	5.737	-0.038	0.000
y	-0.038	4.369	0.000
z	0.000	0.000	3.100

<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: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)