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 B3LYP/6-311G**

	hartrees
Energy at 0K	-133.994304
Energy at 298.15K	-133.999779
HF Energy	-133.994304
Nuclear repulsion energy	70.895544

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3325	1.63
2	A'	3127	3023	14.20
3	A'	3021	2921	12.26
4	A'	2979	2880	75.00
5	A'	1730	1673	69.36
6	A'	1471	1422	15.76
7	A'	1438	1390	24.45
8	A'	1388	1342	14.67
9	A'	1277	1234	34.16
10	A'	1060	1025	28.76
11	A'	921	890	8.84
12	A'	491	475	16.70
13	A"	3069	2967	18.64
14	A"	1479	1430	10.14
15	A"	1131	1094	6.16
16	A"	1078	1042	12.77
17	A"	684	662	53.71
18	A"	196	189	1.09

Unscaled Zero Point Vibrational Energy (zpe) 14989.6 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 14491.9 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 B3LYP/6-311G**

A	B	C
1.78964	0.32630	0.29084

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.031	-0.640	0.000
C2	0.000	0.450	0.000
N3	1.242	0.191	0.000
H4	-0.542	-1.614	0.000
H5	-1.678	-0.556	0.880
H6	-1.678	-0.556	-0.880
H7	-0.400	1.475	0.000
H8	1.790	1.054	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4996	2.4194	1.0902	1.0954	1.0954	2.2069	3.2898
C2	1.4996		1.2684	2.1342	2.1448	2.1448	1.1006	1.8890
N3	2.4194	1.2684		2.5382	3.1393	3.1393	2.0841	1.0221
H4	1.0902	2.1342	2.5382		1.7845	1.7845	3.0929	3.5438
H5	1.0954	2.1448	3.1393	1.7845		1.7595	2.5557	3.9229
H6	1.0954	2.1448	3.1393	1.7845	1.7595		2.5557	3.9229
H7	2.2069	1.1006	2.0841	3.0929	2.5557	2.5557		2.2298
H8	3.2898	1.8890	1.0221	3.5438	3.9229	3.9229	2.2298

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.642	C1	C2	H7	115.291
C2	C1	H4	109.982	C2	C1	H5	110.508
C2	C1	H6	110.508	C2	N3	H8	110.662
N3	C2	H7	123.066	H4	C1	H5	109.463
H4	C1	H6	109.463	H5	C1	H6	106.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.012
3	N	-0.311
4	H	0.127
5	H	0.118
6	H	0.118
7	H	0.079
8	H	0.169

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

	x	y	z	Total
	-1.383	1.398	0.000	1.966
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.836	2.459	0.000
y	2.459	-17.878	0.000
z	0.000	0.000	-19.822

Traceless
	x	y	z
x	-0.986	2.459	0.000
y	2.459	1.950	0.000
z	0.000	0.000	-0.964

Polar
3z²-r²	-1.929
x²-y²	-1.957
xy	2.459
xz	0.000
yz	0.000

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

	x	y	z
x	5.953	0.345	0.000
y	0.345	4.486	0.000
z	0.000	0.000	3.138

<r²> (average value of r²) Å²

<r²>	50.415
(<r²>)^1/2	7.100

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-133.993165
Energy at 298.15K	-133.998606
HF Energy	-133.993165
Nuclear repulsion energy	70.824929

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3281	7.01
2	A'	3101	2998	31.61
3	A'	3047	2946	30.21
4	A'	3016	2916	10.54
5	A'	1728	1670	69.62
6	A'	1478	1429	27.11
7	A'	1432	1384	21.97
8	A'	1394	1348	8.65
9	A'	1287	1244	63.74
10	A'	1066	1031	17.57
11	A'	903	873	4.15
12	A'	490	474	7.46
13	A"	3072	2970	14.72
14	A"	1473	1424	10.56
15	A"	1150	1112	46.76
16	A"	1076	1040	9.21
17	A"	693	670	7.91
18	A"	171	166	0.71

Unscaled Zero Point Vibrational Energy (zpe) 14985.0 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 14487.5 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 B3LYP/6-311G**

A	B	C
1.69441	0.32639	0.28825

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.018	-0.628	0.000
C2	0.000	0.481	0.000
N3	1.264	0.386	0.000
H4	-0.541	-1.611	0.000
H5	-1.667	-0.550	0.879
H6	-1.667	-0.550	-0.879
H7	-0.414	1.495	0.000
H8	1.547	-0.600	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5051	2.4973	1.0929	1.0953	1.0953	2.2075	2.5655
C2	1.5051		1.2679	2.1610	2.1479	2.1479	1.0958	1.8875
N3	2.4973	1.2679		2.6923	3.2000	3.2000	2.0118	1.0257
H4	1.0929	2.1610	2.6923		1.7793	1.7793	3.1093	2.3206
H5	1.0953	2.1479	3.2000	1.7793		1.7578	2.5546	3.3327
H6	1.0953	2.1479	3.2000	1.7793	1.7578		2.5546	3.3327
H7	2.2075	1.0958	2.0118	3.1093	2.5546	2.5546		2.8701
H8	2.5655	1.8875	1.0257	2.3206	3.3327	3.3327	2.8701

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.261	C1	C2	H7	115.250
C2	C1	H4	111.582	C2	C1	H5	110.387
C2	C1	H6	110.387	C2	N3	H8	110.319
N3	C2	H7	116.489	H4	C1	H5	108.808
H4	C1	H6	108.808	H5	C1	H6	106.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.300
2	C	-0.012
3	N	-0.306
4	H	0.105
5	H	0.125
6	H	0.125
7	H	0.108
8	H	0.154

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

	x	y	z	Total
	-1.964	-1.422	0.000	2.425
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.293	-3.193	0.000
y	-3.193	-19.121	0.000
z	0.000	0.000	-19.778

Traceless
	x	y	z
x	-1.844	-3.193	0.000
y	-3.193	1.415	0.000
z	0.000	0.000	0.429

Polar
3z²-r²	0.858
x²-y²	-2.173
xy	-3.193
xz	0.000
yz	0.000

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

	x	y	z
x	5.802	-0.043	0.000
y	-0.043	4.442	0.000
z	0.000	0.000	3.127

<r²> (average value of r²) Å²

<r²>	50.491
(<r²>)^1/2	7.106

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/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: B3LYP/6-311G**

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)