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/6-31G

	hartrees
Energy at 0K	-133.911140
Energy at 298.15K	-133.916636
HF Energy	-133.911140
Nuclear repulsion energy	70.502462

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3252	15.32
2	A'	3162	3042	13.09
3	A'	3039	2924	18.22
4	A'	3016	2901	66.12
5	A'	1725	1660	52.20
6	A'	1516	1458	12.97
7	A'	1455	1400	12.91
8	A'	1432	1378	27.01
9	A'	1287	1238	48.69
10	A'	1078	1037	35.22
11	A'	950	914	11.10
12	A'	501	482	18.38
13	A"	3095	2977	20.80
14	A"	1526	1468	12.60
15	A"	1147	1103	5.61
16	A"	1106	1064	13.95
17	A"	706	679	76.46
18	A"	193	185	1.10

Unscaled Zero Point Vibrational Energy (zpe) 15155.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 14579.6 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 B3LYP/6-31G

A	B	C
1.76875	0.32339	0.28807

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.047	-0.618	0.000
C2	0.000	0.455	0.000
N3	1.251	0.165	0.000
H4	-0.570	-1.600	0.000
H5	-1.695	-0.529	0.883
H6	-1.695	-0.529	-0.883
H7	-0.382	1.487	0.000
H8	1.864	0.993	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4989	2.4281	1.0924	1.0982	1.0982	2.2070	3.3268
C2	1.4989		1.2846	2.1328	2.1493	2.1493	1.1002	1.9399
N3	2.4281	1.2846		2.5364	3.1528	3.1528	2.1013	1.0301
H4	1.0924	2.1328	2.5364		1.7863	1.7863	3.0928	3.5566
H5	1.0982	2.1493	3.1528	1.7863		1.7651	2.5626	3.9698
H6	1.0982	2.1493	3.1528	1.7863	1.7651		2.5626	3.9698
H7	2.2070	1.1002	2.1013	3.0928	2.5626	2.5626		2.2992
H8	3.3268	1.9399	1.0301	3.5566	3.9698	3.9698	2.2992

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.258	C1	C2	H7	115.378
C2	C1	H4	109.793	C2	C1	H5	110.755
C2	C1	H6	110.755	C2	N3	H8	113.418
N3	C2	H7	123.363	H4	C1	H5	109.262
H4	C1	H6	109.262	H5	C1	H6	106.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	C	0.049
3	N	-0.452
4	H	0.171
5	H	0.152
6	H	0.152
7	H	0.115
8	H	0.254

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

	x	y	z	Total
	-1.373	1.612	0.000	2.117
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.362	2.950	0.000
y	2.950	-17.839	0.000
z	0.000	0.000	-19.641

Traceless
	x	y	z
x	-0.622	2.950	0.000
y	2.950	1.663	0.000
z	0.000	0.000	-1.041

Polar
3z²-r²	-2.082
x²-y²	-1.523
xy	2.950
xz	0.000
yz	0.000

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

	x	y	z
x	5.731	0.281	0.000
y	0.281	3.988	0.000
z	0.000	0.000	2.585

<r²> (average value of r²) Å²

<r²>	50.660
(<r²>)^1/2	7.118

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-133.910315
Energy at 298.15K	-133.915772
HF Energy	-133.910315
Nuclear repulsion energy	70.344220

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3205	24.86
2	A'	3134	3015	52.73
3	A'	3112	2994	5.79
4	A'	3033	2918	10.84
5	A'	1711	1646	46.93
6	A'	1523	1465	25.77
7	A'	1449	1394	20.34
8	A'	1446	1391	6.50
9	A'	1283	1234	84.63
10	A'	1086	1044	31.46
11	A'	926	891	2.83
12	A'	493	475	7.91
13	A"	3099	2981	15.45
14	A"	1517	1459	11.37
15	A"	1162	1117	51.90
16	A"	1108	1066	18.10
17	A"	712	685	10.76
18	A"	171	164	1.47

Unscaled Zero Point Vibrational Energy (zpe) 15147.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 14572.2 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/6-31G

A	B	C
1.67888	0.32155	0.28412

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.036	-0.613	0.000
C2	0.000	0.481	0.000
N3	1.279	0.367	0.000
H4	-0.574	-1.606	0.000
H5	-1.685	-0.529	0.882
H6	-1.685	-0.529	-0.882
H7	-0.391	1.502	0.000
H8	1.598	-0.616	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5070	2.5141	1.0958	1.0980	1.0980	2.2110	2.6343
C2	1.5070		1.2843	2.1652	2.1539	2.1539	1.0931	1.9389
N3	2.5141	1.2843		2.7071	3.2200	3.2200	2.0196	1.0339
H4	1.0958	2.1652	2.7071		1.7810	1.7810	3.1138	2.3870
H5	1.0980	2.1539	3.2200	1.7810		1.7634	2.5649	3.4007
H6	1.0980	2.1539	3.2200	1.7810	1.7634		2.5649	3.4007
H7	2.2110	1.0931	2.0196	3.1138	2.5649	2.5649		2.9062
H8	2.6343	1.9389	1.0339	2.3870	3.4007	3.4007	2.9062

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.325	C1	C2	H7	115.585
C2	C1	H4	111.614	C2	C1	H5	110.566
C2	C1	H6	110.566	C2	N3	H8	113.081
N3	C2	H7	116.090	H4	C1	H5	108.551
H4	C1	H6	108.551	H5	C1	H6	106.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	C	0.045
3	N	-0.445
4	H	0.143
5	H	0.163
6	H	0.163
7	H	0.143
8	H	0.244

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

	x	y	z	Total
	-2.092	-1.638	0.000	2.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.299	-3.531	0.000
y	-3.531	-19.099	0.000
z	0.000	0.000	-19.608

Traceless
	x	y	z
x	-1.946	-3.531	0.000
y	-3.531	1.354	0.000
z	0.000	0.000	0.591

Polar
3z²-r²	1.183
x²-y²	-2.200
xy	-3.531
xz	0.000
yz	0.000

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

	x	y	z
x	5.542	-0.201	0.000
y	-0.201	4.022	0.000
z	0.000	0.000	2.579

<r²> (average value of r²) Å²

<r²>	51.024
(<r²>)^1/2	7.143

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)