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 mPW1PW91/6-31G

	hartrees
Energy at 0K	-133.872884
Energy at 298.15K	-133.878389
HF Energy	-133.872884
Nuclear repulsion energy	70.737304

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3258	9.56
2	A'	3199	3028	10.32
3	A'	3069	2905	18.39
4	A'	3051	2888	60.82
5	A'	1755	1661	55.16
6	A'	1521	1439	15.31
7	A'	1464	1385	16.51
8	A'	1441	1364	28.00
9	A'	1294	1225	48.37
10	A'	1085	1027	36.89
11	A'	965	914	10.77
12	A'	503	476	19.77
13	A"	3137	2969	16.31
14	A"	1531	1449	15.24
15	A"	1158	1096	6.68
16	A"	1112	1053	13.21
17	A"	712	674	85.34
18	A"	190	179	1.20

Unscaled Zero Point Vibrational Energy (zpe) 15313.7 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 14496.0 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 mPW1PW91/6-31G

A	B	C
1.77907	0.32578	0.29019

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.044	-0.613	0.000
C2	0.000	0.453	0.000
N3	1.247	0.162	0.000
H4	-0.568	-1.594	0.000
H5	-1.690	-0.525	0.881
H6	-1.690	-0.525	-0.881
H7	-0.378	1.484	0.000
H8	1.860	0.985	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4924	2.4189	1.0905	1.0959	1.0959	2.2005	3.3149
C2	1.4924		1.2805	2.1245	2.1420	2.1420	1.0982	1.9345
N3	2.4189	1.2805		2.5256	3.1424	3.1424	2.0950	1.0261
H4	1.0905	2.1245	2.5256		1.7829	1.7829	3.0841	3.5422
H5	1.0959	2.1420	3.1424	1.7829		1.7620	2.5559	3.9570
H6	1.0959	2.1420	3.1424	1.7829	1.7620		2.5559	3.9570
H7	2.2005	1.0982	2.0950	3.0841	2.5559	2.5559		2.2931
H8	3.3149	1.9345	1.0261	3.5422	3.9570	3.9570	2.2931

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.271	C1	C2	H7	115.454
C2	C1	H4	109.702	C2	C1	H5	110.772
C2	C1	H6	110.772	C2	N3	H8	113.546
N3	C2	H7	123.275	H4	C1	H5	109.267
H4	C1	H6	109.267	H5	C1	H6	107.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.530
2	C	0.028
3	N	-0.485
4	H	0.202
5	H	0.181
6	H	0.181
7	H	0.147
8	H	0.275

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

	x	y	z	Total
	-1.403	1.663	0.000	2.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.182	3.018	0.000
y	3.018	-17.651	0.000
z	0.000	0.000	-19.612

Traceless
	x	y	z
x	-0.550	3.018	0.000
y	3.018	1.746	0.000
z	0.000	0.000	-1.195

Polar
3z²-r²	-2.391
x²-y²	-1.531
xy	3.018
xz	0.000
yz	0.000

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

	x	y	z
x	5.681	0.248	0.000
y	0.248	3.931	0.000
z	0.000	0.000	2.579

<r²> (average value of r²) Å²

<r²>	50.306
(<r²>)^1/2	7.093

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-133.871981
Energy at 298.15K	-133.877449
HF Energy	-133.871981
Nuclear repulsion energy	70.580793

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3211	18.15
2	A'	3172	3003	45.72
3	A'	3149	2981	7.45
4	A'	3062	2898	9.50
5	A'	1741	1648	49.58
6	A'	1528	1446	28.50
7	A'	1456	1378	24.13
8	A'	1452	1374	7.64
9	A'	1290	1221	81.35
10	A'	1093	1035	36.23
11	A'	944	893	3.09
12	A'	497	471	8.19
13	A"	3140	2973	11.51
14	A"	1522	1441	13.99
15	A"	1172	1110	59.39
16	A"	1115	1055	19.41
17	A"	718	680	10.09
18	A"	168	159	1.56

Unscaled Zero Point Vibrational Energy (zpe) 15305.8 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 14488.5 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 mPW1PW91/6-31G

A	B	C
1.68622	0.32419	0.28634

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.608	0.000
C2	0.000	0.480	0.000
N3	1.275	0.362	0.000
H4	-0.574	-1.601	0.000
H5	-1.680	-0.524	0.880
H6	-1.680	-0.524	-0.880
H7	-0.387	1.500	0.000
H8	1.592	-0.618	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5000	2.5034	1.0938	1.0958	1.0958	2.2045	2.6249
C2	1.5000		1.2806	2.1582	2.1458	2.1458	1.0909	1.9339
N3	2.5034	1.2806		2.6964	3.2082	3.2082	2.0143	1.0299
H4	1.0938	2.1582	2.6964		1.7773	1.7773	3.1062	2.3784
H5	1.0958	2.1458	3.2082	1.7773		1.7601	2.5576	3.3898
H6	1.0958	2.1458	3.2082	1.7773	1.7601		2.5576	3.3898
H7	2.2045	1.0909	2.0143	3.1062	2.5576	2.5576		2.8986
H8	2.6249	1.9339	1.0299	2.3784	3.3898	3.3898	2.8986

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.230	C1	C2	H7	115.708
C2	C1	H4	111.672	C2	C1	H5	110.549
C2	C1	H6	110.549	C2	N3	H8	113.208
N3	C2	H7	116.062	H4	C1	H5	108.526
H4	C1	H6	108.526	H5	C1	H6	106.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.548
2	C	0.027
3	N	-0.479
4	H	0.172
5	H	0.193
6	H	0.193
7	H	0.175
8	H	0.266

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

	x	y	z	Total
	-2.148	-1.680	0.000	2.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.192	-3.623	0.000
y	-3.623	-18.917	0.000
z	0.000	0.000	-19.578

Traceless
	x	y	z
x	-1.944	-3.623	0.000
y	-3.623	1.468	0.000
z	0.000	0.000	0.477

Polar
3z²-r²	0.953
x²-y²	-2.275
xy	-3.623
xz	0.000
yz	0.000

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

	x	y	z
x	5.505	-0.192	0.000
y	-0.192	3.966	0.000
z	0.000	0.000	2.573

<r²> (average value of r²) Å²

<r²>	50.675
(<r²>)^1/2	7.119

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)