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 B3PW91/6-31G*

	hartrees
Energy at 0K	-133.900578
Energy at 298.15K	-133.906041
HF Energy	-133.900579
Nuclear repulsion energy	70.837576

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3298	5.30
2	A'	3172	3035	10.54
3	A'	3053	2921	11.86
4	A'	3020	2890	71.43
5	A'	1759	1683	67.59
6	A'	1494	1430	13.18
7	A'	1457	1393	21.75
8	A'	1406	1346	12.30
9	A'	1290	1234	36.52
10	A'	1070	1024	26.08
11	A'	938	897	7.69
12	A'	488	467	17.17
13	A"	3113	2978	15.01
14	A"	1502	1437	9.91
15	A"	1133	1084	9.26
16	A"	1085	1038	11.04
17	A"	684	655	59.14
18	A"	196	188	1.04

Unscaled Zero Point Vibrational Energy (zpe) 15154.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14498.2 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 B3PW91/6-31G*

A	B	C
1.78016	0.32661	0.29089

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.032	-0.634	0.000
C2	0.000	0.450	0.000
N3	1.244	0.183	0.000
H4	-0.547	-1.613	0.000
H5	-1.681	-0.548	0.881
H6	-1.681	-0.548	-0.881
H7	-0.397	1.478	0.000
H8	1.791	1.049	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4964	2.4182	1.0928	1.0977	1.0977	2.2051	3.2868
C2	1.4964		1.2722	2.1343	2.1443	2.1443	1.1024	1.8888
N3	2.4182	1.2722		2.5369	3.1410	3.1410	2.0908	1.0244
H4	1.0928	2.1343	2.5369		1.7876	1.7876	3.0949	3.5436
H5	1.0977	2.1443	3.1410	1.7876		1.7627	2.5553	3.9221
H6	1.0977	2.1443	3.1410	1.7876	1.7627		2.5553	3.9221
H7	2.2051	1.1024	2.0908	3.0949	2.5553	2.5553		2.2303
H8	3.2868	1.8888	1.0244	3.5436	3.9221	3.9221	2.2303

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.507	C1	C2	H7	115.260
C2	C1	H4	110.065	C2	C1	H5	110.558
C2	C1	H6	110.558	C2	N3	H8	110.188
N3	C2	H7	123.232	H4	C1	H5	109.390
H4	C1	H6	109.390	H5	C1	H6	106.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.554
2	C	0.068
3	N	-0.529
4	H	0.203
5	H	0.184
6	H	0.184
7	H	0.140
8	H	0.303

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

	x	y	z	Total
	-1.421	1.424	0.000	2.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.329	2.559	0.000
y	2.559	-17.384	0.000
z	0.000	0.000	-19.469

Traceless
	x	y	z
x	-0.903	2.559	0.000
y	2.559	2.015	0.000
z	0.000	0.000	-1.113

Polar
3z²-r²	-2.225
x²-y²	-1.945
xy	2.559
xz	0.000
yz	0.000

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

	x	y	z
x	5.614	0.329	0.000
y	0.329	4.077	0.000
z	0.000	0.000	2.717

<r²> (average value of r²) Å²

<r²>	50.138
(<r²>)^1/2	7.081

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-133.900030
Energy at 298.15K	-133.905466
HF Energy	-133.900030
Nuclear repulsion energy	70.753061

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3257	11.39
2	A'	3144	3008	28.31
3	A'	3098	2964	30.32
4	A'	3048	2916	9.06
5	A'	1759	1683	66.73
6	A'	1503	1438	26.39
7	A'	1445	1383	23.65
8	A'	1415	1353	5.92
9	A'	1296	1240	58.32
10	A'	1077	1030	21.12
11	A'	920	880	4.18
12	A'	492	471	7.28
13	A"	3116	2981	11.33
14	A"	1495	1430	9.48
15	A"	1157	1107	46.35
16	A"	1084	1037	12.20
17	A"	689	660	8.85
18	A"	175	167	0.92

Unscaled Zero Point Vibrational Energy (zpe) 15157.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 14501.1 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 B3PW91/6-31G*

A	B	C
1.69469	0.32576	0.28782

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.020	-0.624	0.000
C2	0.000	0.479	0.000
N3	1.268	0.383	0.000
H4	-0.548	-1.612	0.000
H5	-1.671	-0.545	0.881
H6	-1.671	-0.545	-0.881
H7	-0.410	1.496	0.000
H8	1.545	-0.606	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5021	2.4996	1.0954	1.0977	1.0977	2.2063	2.5647
C2	1.5021		1.2714	2.1619	2.1480	2.1480	1.0971	1.8878
N3	2.4996	1.2714		2.6980	3.2048	3.2048	2.0137	1.0275
H4	1.0954	2.1619	2.6980		1.7819	1.7819	3.1119	2.3220
H5	1.0977	2.1480	3.2048	1.7819		1.7612	2.5555	3.3342
H6	1.0977	2.1480	3.2048	1.7819	1.7612		2.5555	3.3342
H7	2.2063	1.0971	2.0137	3.1119	2.5555	2.5555		2.8712
H8	2.5647	1.8878	1.0275	2.3220	3.3342	3.3342	2.8712

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.448	C1	C2	H7	115.279
C2	C1	H4	111.712	C2	C1	H5	110.459
C2	C1	H6	110.459	C2	N3	H8	109.951
N3	C2	H7	116.273	H4	C1	H5	108.684
H4	C1	H6	108.684	H5	C1	H6	106.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	C	0.068
3	N	-0.524
4	H	0.178
5	H	0.195
6	H	0.195
7	H	0.165
8	H	0.292

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

	x	y	z	Total
	-2.016	-1.490	0.000	2.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.861	-3.214	0.000
y	-3.214	-18.695	0.000
z	0.000	0.000	-19.438

Traceless
	x	y	z
x	-1.795	-3.214	0.000
y	-3.214	1.455	0.000
z	0.000	0.000	0.340

Polar
3z²-r²	0.680
x²-y²	-2.166
xy	-3.214
xz	0.000
yz	0.000

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

	x	y	z
x	5.459	-0.112	0.000
y	-0.112	4.104	0.000
z	0.000	0.000	2.709

<r²> (average value of r²) Å²

<r²>	50.302
(<r²>)^1/2	7.092

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)