CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS NH up	¹A^'
1	2	yes	CS NH down	¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-133.927203
Energy at 298.15K	-133.932649
HF Energy	-133.927203
Nuclear repulsion energy	70.083187

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3270	15.72
2	A'	3173	3050	19.66
3	A'	3039	2921	24.17
4	A'	3019	2902	67.13
5	A'	1694	1628	52.31
6	A'	1496	1437	20.78
7	A'	1433	1378	16.95
8	A'	1406	1351	25.44
9	A'	1270	1221	49.01
10	A'	1068	1027	34.06
11	A'	940	904	11.65
12	A'	484	466	20.14
13	A"	3108	2988	29.88
14	A"	1505	1446	19.34
15	A"	1137	1093	3.02
16	A"	1090	1048	10.65
17	A"	697	670	99.50
18	A"	183	176	1.61

Unscaled Zero Point Vibrational Energy (zpe) 15072.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 14487.4 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 B3LYP/LANL2DZ

A	B	C
1.75341	0.31884	0.28411

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.056	-0.619	0.000
C2	0.000	0.457	0.000
N3	1.262	0.163	0.000
H4	-0.589	-1.607	0.000
H5	-1.703	-0.523	0.884
H6	-1.703	-0.523	-0.884
H7	-0.385	1.492	0.000
H8	1.881	0.990	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5077	2.4470	1.0935	1.0995	1.0995	2.2142	3.3494
C2	1.5077		1.2964	2.1468	2.1546	2.1546	1.1037	1.9554
N3	2.4470	1.2964		2.5615	3.1695	3.1695	2.1167	1.0334
H4	1.0935	2.1468	2.5615		1.7883	1.7883	3.1054	3.5848
H5	1.0995	2.1546	3.1695	1.7883		1.7682	2.5644	3.9898
H6	1.0995	2.1546	3.1695	1.7883	1.7682		2.5644	3.9898
H7	2.2142	1.1037	2.1167	3.1054	2.5644	2.5644		2.3212
H8	3.3494	1.9554	1.0334	3.5848	3.9898	3.9898	2.3212

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.353	C1	C2	H7	115.094
C2	C1	H4	110.225	C2	C1	H5	110.485
C2	C1	H6	110.485	C2	N3	H8	113.656
N3	C2	H7	123.553	H4	C1	H5	109.266
H4	C1	H6	109.266	H5	C1	H6	107.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.623
2	C	-0.154
3	N	-0.287
4	H	0.237
5	H	0.208
6	H	0.208
7	H	0.185
8	H	0.226

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

	x	y	z	Total
	-1.577	1.722	0.000	2.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.366	3.001	0.000
y	3.001	-17.551	0.000
z	0.000	0.000	-19.790

Traceless
	x	y	z
x	-0.696	3.001	0.000
y	3.001	2.027	0.000
z	0.000	0.000	-1.331

Polar
3z²-r²	-2.663
x²-y²	-1.815
xy	3.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.755	0.271	0.000
y	0.271	3.878	0.000
z	0.000	0.000	2.718

<r²> (average value of r²) Å²

<r²>	51.128
(<r²>)^1/2	7.150

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-133.927426
Energy at 298.15K	-133.932826
HF Energy	-133.927426
Nuclear repulsion energy	69.948393

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3245	18.05
2	A'	3149	3027	60.12
3	A'	3125	3004	3.22
4	A'	3033	2915	11.48
5	A'	1679	1614	46.06
6	A'	1502	1444	34.72
7	A'	1433	1377	23.40
8	A'	1425	1370	9.44
9	A'	1269	1220	77.07
10	A'	1074	1033	33.41
11	A'	917	881	3.66
12	A'	481	463	7.63
13	A"	3114	2993	23.19
14	A"	1497	1439	17.56
15	A"	1155	1111	58.64
16	A"	1088	1046	16.18
17	A"	701	674	7.20
18	A"	155	149	1.03

Unscaled Zero Point Vibrational Energy (zpe) 15086.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 14501.5 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/LANL2DZ

A	B	C
1.66356	0.31723	0.28038

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.046	-0.614	0.000
C2	0.000	0.484	0.000
N3	1.290	0.364	0.000
H4	-0.589	-1.612	0.000
H5	-1.693	-0.524	0.884
H6	-1.693	-0.524	-0.884
H7	-0.384	1.510	0.000
H8	1.607	-0.621	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5172	2.5326	1.0970	1.0991	1.0991	2.2250	2.6536
C2	1.5172		1.2954	2.1774	2.1599	2.1599	1.0946	1.9509
N3	2.5326	1.2954		2.7267	3.2354	3.2354	2.0278	1.0352
H4	1.0970	2.1774	2.7267		1.7840	1.7840	3.1281	2.4098
H5	1.0991	2.1599	3.2354	1.7840		1.7678	2.5753	3.4183
H6	1.0991	2.1599	3.2354	1.7840	1.7678		2.5753	3.4183
H7	2.2250	1.0946	2.0278	3.1281	2.5753	2.5753		2.9162
H8	2.6536	1.9509	1.0352	2.4098	3.4183	3.4183	2.9162

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.270	C1	C2	H7	115.894
C2	C1	H4	111.794	C2	C1	H5	110.267
C2	C1	H6	110.267	C2	N3	H8	113.196
N3	C2	H7	115.836	H4	C1	H5	108.653
H4	C1	H6	108.653	H5	C1	H6	107.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	C	-0.158
3	N	-0.266
4	H	0.209
5	H	0.222
6	H	0.222
7	H	0.205
8	H	0.209

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

	x	y	z	Total
	-2.315	-1.708	0.000	2.877
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.456	-3.823	0.000
y	-3.823	-18.899	0.000
z	0.000	0.000	-19.773

Traceless
	x	y	z
x	-2.120	-3.823	0.000
y	-3.823	1.715	0.000
z	0.000	0.000	0.405

Polar
3z²-r²	0.809
x²-y²	-2.556
xy	-3.823
xz	0.000
yz	0.000

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

	x	y	z
x	5.538	-0.125	0.000
y	-0.125	3.967	0.000
z	0.000	0.000	2.729

<r²> (average value of r²) Å²

<r²>	51.517
(<r²>)^1/2	7.178

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)