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 LSDA/6-31G**

	hartrees
Energy at 0K	-133.216128
Energy at 298.15K	-133.221549
HF Energy	-133.216128
Nuclear repulsion energy	70.955479

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3314	1.92
2	A'	3108	3049	3.70
3	A'	2983	2927	3.43
4	A'	2918	2864	68.57
5	A'	1733	1701	69.13
6	A'	1406	1380	18.58
7	A'	1391	1365	16.45
8	A'	1323	1298	19.87
9	A'	1226	1203	42.41
10	A'	1031	1012	35.22
11	A'	921	904	4.49
12	A'	476	467	17.40
13	A"	3055	2998	4.90
14	A"	1417	1391	12.20
15	A"	1086	1065	9.99
16	A"	1031	1012	8.99
17	A"	660	648	58.79
18	A"	206	202	0.22

Unscaled Zero Point Vibrational Energy (zpe) 14673.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 14399.3 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 LSDA/6-31G**

A	B	C
1.76511	0.33090	0.29398

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.030	-0.615	0.000
C2	0.000	0.448	0.000
N3	1.240	0.162	0.000
H4	-0.542	-1.601	0.000
H5	-1.685	-0.525	0.884
H6	-1.685	-0.525	-0.884
H7	-0.393	1.490	0.000
H8	1.805	1.027	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4802	2.3995	1.1003	1.1045	1.1045	2.1988	3.2764
C2	1.4802		1.2726	2.1200	2.1380	2.1380	1.1133	1.8959
N3	2.3995	1.2726		2.5075	3.1328	3.1328	2.1047	1.0328
H4	1.1003	2.1200	2.5075		1.8018	1.8018	3.0945	3.5240
H5	1.1045	2.1380	3.1328	1.8018		1.7689	2.5520	3.9215
H6	1.1045	2.1380	3.1328	1.8018	1.7689		2.5520	3.9215
H7	2.1988	1.1133	2.1047	3.0945	2.5520	2.5520		2.2470
H8	3.2764	1.8959	1.0328	3.5240	3.9215	3.9215	2.2470

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.116	C1	C2	H7	115.218
C2	C1	H4	109.600	C2	C1	H5	110.778
C2	C1	H6	110.778	C2	N3	H8	110.210
N3	C2	H7	123.666	H4	C1	H5	109.612
H4	C1	H6	109.612	H5	C1	H6	106.408

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.461
2	C	0.075
3	N	-0.457
4	H	0.171
5	H	0.160
6	H	0.160
7	H	0.102
8	H	0.249

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

	x	y	z	Total
	-1.374	1.346	0.000	1.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.099	2.604	0.000
y	2.604	-17.643	0.000
z	0.000	0.000	-19.530

Traceless
	x	y	z
x	-0.512	2.604	0.000
y	2.604	1.671	0.000
z	0.000	0.000	-1.159

Polar
3z²-r²	-2.318
x²-y²	-1.456
xy	2.604
xz	0.000
yz	0.000

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

	x	y	z
x	5.822	0.371	0.000
y	0.371	4.316	0.000
z	0.000	0.000	2.817

<r²> (average value of r²) Å²

<r²>	49.849
(<r²>)^1/2	7.060

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-133.215770
Energy at 298.15K	-133.221166
HF Energy	-133.215770
Nuclear repulsion energy	70.875750

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3253	10.28
2	A'	3080	3022	12.51
3	A'	2997	2941	29.24
4	A'	2975	2919	3.78
5	A'	1736	1704	64.21
6	A'	1417	1390	30.04
7	A'	1376	1350	27.05
8	A'	1331	1306	15.54
9	A'	1234	1211	55.41
10	A'	1044	1024	21.68
11	A'	902	886	8.22
12	A'	480	471	6.77
13	A"	3054	2997	3.12
14	A"	1408	1382	12.00
15	A"	1109	1088	44.47
16	A"	1031	1012	12.42
17	A"	666	654	5.26
18	A"	184	181	1.44

Unscaled Zero Point Vibrational Energy (zpe) 14669.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 14394.9 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 LSDA/6-31G**

A	B	C
1.68466	0.32987	0.29082

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.016	-0.608	0.000
C2	0.000	0.476	0.000
N3	1.267	0.368	0.000
H4	-0.544	-1.605	0.000
H5	-1.674	-0.526	0.883
H6	-1.674	-0.526	-0.883
H7	-0.405	1.507	0.000
H8	1.526	-0.637	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4851	2.4827	1.1029	1.1047	1.1047	2.2008	2.5422
C2	1.4851		1.2714	2.1501	2.1415	2.1415	1.1080	1.8883
N3	2.4827	1.2714		2.6781	3.1984	3.1984	2.0230	1.0377
H4	1.1029	2.1501	2.6781		1.7948	1.7948	3.1144	2.2854
H5	1.1047	2.1415	3.1984	1.7948		1.7666	2.5537	3.3219
H6	1.1047	2.1415	3.1984	1.7948	1.7666		2.5537	3.3219
H7	2.2008	1.1080	2.0230	3.1144	2.5537	2.5537		2.8851
H8	2.5422	1.8883	1.0377	2.2854	3.3219	3.3219	2.8851

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.326	C1	C2	H7	115.377
C2	C1	H4	111.514	C2	C1	H5	110.707
C2	C1	H6	110.707	C2	N3	H8	109.301
N3	C2	H7	116.297	H4	C1	H5	108.780
H4	C1	H6	108.780	H5	C1	H6	106.181

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.472
2	C	0.072
3	N	-0.446
4	H	0.145
5	H	0.170
6	H	0.170
7	H	0.129
8	H	0.233

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

	x	y	z	Total
	-2.041	-1.480	0.000	2.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.822	-2.998	0.000
y	-2.998	-18.724	0.000
z	0.000	0.000	-19.508

Traceless
	x	y	z
x	-1.706	-2.998	0.000
y	-2.998	1.441	0.000
z	0.000	0.000	0.265

Polar
3z²-r²	0.530
x²-y²	-2.099
xy	-2.998
xz	0.000
yz	0.000

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

	x	y	z
x	5.634	-0.116	0.000
y	-0.116	4.350	0.000
z	0.000	0.000	2.810

<r²> (average value of r²) Å²

<r²>	50.004
(<r²>)^1/2	7.071

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: LSDA/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: LSDA/6-31G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)