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	-133.985315
Energy at 298.15K	-133.990796
HF Energy	-133.985315
Nuclear repulsion energy	70.896747

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'	3436	3320	6.16
2	A'	3131	3026	17.49
3	A'	3026	2924	14.84
4	A'	2984	2884	82.51
5	A'	1734	1676	68.84
6	A'	1489	1439	16.12
7	A'	1452	1403	26.97
8	A'	1402	1355	15.68
9	A'	1292	1249	34.12
10	A'	1071	1034	27.46
11	A'	925	894	8.63
12	A'	493	476	16.84
13	A"	3072	2969	22.56
14	A"	1494	1444	10.80
15	A"	1135	1097	8.28
16	A"	1087	1051	13.55
17	A"	688	665	58.18
18	A"	199	192	1.23

Unscaled Zero Point Vibrational Energy (zpe) 15055.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 14547.7 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
1.79154	0.32623	0.29080

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	-1.030	-0.639	0.000
C2	0.000	0.450	0.000
N3	1.242	0.192	0.000
H4	-0.544	-1.615	0.000
H5	-1.679	-0.559	0.879
H6	-1.679	-0.559	-0.879
H7	-0.399	1.476	0.000
H8	1.790	1.054	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4990	2.4191	1.0903	1.0955	1.0955	2.2072	3.2897
C2	1.4990		1.2682	2.1351	2.1468	2.1468	1.1012	1.8895
N3	2.4191	1.2682		2.5403	3.1411	3.1411	2.0837	1.0221
H4	1.0903	2.1351	2.5403		1.7824	1.7824	3.0943	3.5459
H5	1.0955	2.1468	3.1411	1.7824		1.7582	2.5593	3.9255
H6	1.0955	2.1468	3.1411	1.7824	1.7582		2.5593	3.9255
H7	2.2072	1.1012	2.0837	3.0943	2.5593	2.5593		2.2296
H8	3.2897	1.8895	1.0221	3.5459	3.9255	3.9255	2.2296

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.682	C1	C2	H7	115.329
C2	C1	H4	110.098	C2	C1	H5	110.709
C2	C1	H6	110.709	C2	N3	H8	110.717
N3	C2	H7	122.989	H4	C1	H5	109.263
H4	C1	H6	109.263	H5	C1	H6	106.724

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.640
2	C	-0.016
3	N	-0.444
4	H	0.229
5	H	0.217
6	H	0.217
7	H	0.165
8	H	0.274

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

	x	y	z	Total
	-1.378	1.458	0.000	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.895	2.530	0.000
y	2.530	-17.869	0.000
z	0.000	0.000	-19.919

Traceless
	x	y	z
x	-1.001	2.530	0.000
y	2.530	2.037	0.000
z	0.000	0.000	-1.037

Polar
3z²-r²	-2.074
x²-y²	-2.025
xy	2.530
xz	0.000
yz	0.000

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

	x	y	z
x	5.889	0.329	0.000
y	0.329	4.410	0.000
z	0.000	0.000	3.054

<r²> (average value of r²) Å²

<r²>	50.458
(<r²>)^1/2	7.103

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-133.983967
Energy at 298.15K	-133.989401
HF Energy	-133.983967
Nuclear repulsion energy	70.799694

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'	3387	3273	14.29
2	A'	3104	2999	39.62
3	A'	3057	2954	31.43
4	A'	3021	2920	12.59
5	A'	1731	1672	70.07
6	A'	1496	1446	30.25
7	A'	1441	1392	22.44
8	A'	1410	1362	9.08
9	A'	1298	1255	64.74
10	A'	1072	1036	18.02
11	A'	905	875	3.81
12	A'	493	476	7.90
13	A"	3075	2971	18.02
14	A"	1489	1438	11.21
15	A"	1155	1116	51.44
16	A"	1084	1047	8.64
17	A"	691	668	8.47
18	A"	168	163	0.76

Unscaled Zero Point Vibrational Energy (zpe) 15037.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 14530.8 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
1.69894	0.32567	0.28779

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	-0.629	0.000
C2	0.000	0.480	0.000
N3	1.264	0.389	0.000
H4	-0.546	-1.615	0.000
H5	-1.669	-0.554	0.878
H6	-1.669	-0.554	-0.878
H7	-0.413	1.495	0.000
H8	1.555	-0.595	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5052	2.4991	1.0932	1.0954	1.0954	2.2083	2.5735
C2	1.5052		1.2676	2.1644	2.1502	2.1502	1.0961	1.8903
N3	2.4991	1.2676		2.7001	3.2034	3.2034	2.0095	1.0258
H4	1.0932	2.1644	2.7001		1.7769	1.7769	3.1125	2.3354
H5	1.0954	2.1502	3.2034	1.7769		1.7565	2.5582	3.3414
H6	1.0954	2.1502	3.2034	1.7769	1.7565		2.5582	3.3414
H7	2.2083	1.0961	2.0095	3.1125	2.5582	2.5582		2.8709
H8	2.5735	1.8903	1.0258	2.3354	3.3414	3.3414	2.8709

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.450	C1	C2	H7	115.287
C2	C1	H4	111.832	C2	C1	H5	110.555
C2	C1	H6	110.555	C2	N3	H8	110.583
N3	C2	H7	116.263	H4	C1	H5	108.566
H4	C1	H6	108.566	H5	C1	H6	106.595

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.664
2	C	-0.005
3	N	-0.446
4	H	0.209
5	H	0.226
6	H	0.226
7	H	0.195
8	H	0.260

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

	x	y	z	Total
	-1.967	-1.473	0.000	2.458
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.378	-3.328	0.000
y	-3.328	-19.194	0.000
z	0.000	0.000	-19.874

Traceless
	x	y	z
x	-1.843	-3.328	0.000
y	-3.328	1.431	0.000
z	0.000	0.000	0.412

Polar
3z²-r²	0.824
x²-y²	-2.183
xy	-3.328
xz	0.000
yz	0.000

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

	x	y	z
x	5.747	-0.050	0.000
y	-0.050	4.372	0.000
z	0.000	0.000	3.040

<r²> (average value of r²) Å²

<r²>	50.614
(<r²>)^1/2	7.114

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)

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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)