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/CEP-31G

	hartrees
Energy at 0K	-24.146897
Energy at 298.15K	-24.152314
HF Energy	-24.146897
Nuclear repulsion energy	39.752313

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3292	20.25
2	A'	3159	3059	31.40
3	A'	3035	2939	28.12
4	A'	3004	2909	94.07
5	A'	1667	1614	55.18
6	A'	1484	1437	16.40
7	A'	1424	1379	13.66
8	A'	1386	1343	27.53
9	A'	1264	1224	47.43
10	A'	1065	1031	29.95
11	A'	935	906	9.47
12	A'	475	460	20.26
13	A"	3100	3002	47.31
14	A"	1493	1445	20.34
15	A"	1118	1083	1.45
16	A"	1084	1050	13.55
17	A"	687	666	101.05
18	A"	174	169	1.99

Unscaled Zero Point Vibrational Energy (zpe) 14977.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 14504.4 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/CEP-31G

A	B	C
1.72180	0.31368	0.27941

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.066	-0.626	0.000
C2	0.000	0.463	0.000
N3	1.273	0.164	0.000
H4	-0.585	-1.616	0.000
H5	-1.716	-0.533	0.891
H6	-1.716	-0.533	-0.891
H7	-0.376	1.508	0.000
H8	1.882	1.005	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5240	2.4689	1.1007	1.1065	1.1065	2.2429	3.3691
C2	1.5240		1.3071	2.1593	2.1747	2.1747	1.1105	1.9583
N3	2.4689	1.3071		2.5728	3.1955	3.1955	2.1264	1.0379
H4	1.1007	2.1593	2.5728		1.8018	1.8018	3.1307	3.5988
H5	1.1065	2.1747	3.1955	1.8018		1.7816	2.5989	4.0127
H6	1.1065	2.1747	3.1955	1.8018	1.7816		2.5989	4.0127
H7	2.2429	1.1105	2.1264	3.1307	2.5989	2.5989		2.3129
H8	3.3691	1.9583	1.0379	3.5988	4.0127	4.0127	2.3129

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.206	C1	C2	H7	115.828
C2	C1	H4	109.655	C2	C1	H5	110.524
C2	C1	H6	110.524	C2	N3	H8	112.747
N3	C2	H7	122.966	H4	C1	H5	109.433
H4	C1	H6	109.433	H5	C1	H6	107.231

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.332
2	C	-0.427
3	N	-0.106
4	H	0.181
5	H	0.143
6	H	0.143
7	H	0.188
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
	-1.710	1.771	0.000	2.462
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.630	2.949	0.000
y	2.949	-17.509	0.000
z	0.000	0.000	-19.761

Traceless
	x	y	z
x	-0.995	2.949	0.000
y	2.949	2.187	0.000
z	0.000	0.000	-1.192

Polar
3z²-r²	-2.384
x²-y²	-2.121
xy	2.949
xz	0.000
yz	0.000

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

	x	y	z
x	5.826	0.410	0.000
y	0.410	3.915	0.000
z	0.000	0.000	2.757

<r²> (average value of r²) Å²

<r²>	45.014
(<r²>)^1/2	6.709

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-24.146027
Energy at 298.15K	-24.151415
HF Energy	-24.146027
Nuclear repulsion energy	39.730652

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3246	24.84
2	A'	3135	3036	81.79
3	A'	3109	3011	2.55
4	A'	3028	2933	18.54
5	A'	1645	1593	47.72
6	A'	1488	1441	33.28
7	A'	1420	1375	24.43
8	A'	1406	1362	5.76
9	A'	1263	1223	67.07
10	A'	1064	1031	36.17
11	A'	910	881	4.14
12	A'	468	454	9.03
13	A"	3103	3005	36.74
14	A"	1485	1438	16.10
15	A"	1148	1112	60.98
16	A"	1078	1044	12.36
17	A"	686	664	6.64
18	A"	162	156	0.99

Unscaled Zero Point Vibrational Energy (zpe) 14975.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 14501.8 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/CEP-31G

A	B	C
1.63295	0.31164	0.27534

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.055	-0.623	0.000
C2	0.000	0.492	0.000
N3	1.302	0.369	0.000
H4	-0.585	-1.623	0.000
H5	-1.706	-0.535	0.890
H6	-1.706	-0.535	-0.890
H7	-0.388	1.523	0.000
H8	1.599	-0.628	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5346	2.5575	1.1046	1.1061	1.1061	2.2476	2.6542
C2	1.5346		1.3080	2.1938	2.1809	2.1809	1.1023	1.9525
N3	2.5575	1.3080		2.7443	3.2649	3.2649	2.0465	1.0410
H4	1.1046	2.1938	2.7443		1.7976	1.7976	3.1523	2.4002
H5	1.1061	2.1809	3.2649	1.7976		1.7796	2.6012	3.4244
H6	1.1061	2.1809	3.2649	1.7976	1.7796		2.6012	3.4244
H7	2.2476	1.1023	2.0465	3.1523	2.6012	2.6012		2.9290
H8	2.6542	1.9525	1.0410	2.4002	3.4244	3.4244	2.9290

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.063	C1	C2	H7	115.975
C2	C1	H4	111.411	C2	C1	H5	110.296
C2	C1	H6	110.296	C2	N3	H8	111.943
N3	C2	H7	115.961	H4	C1	H5	108.808
H4	C1	H6	108.808	H5	C1	H6	107.105

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.360
2	C	-0.425
3	N	-0.059
4	H	0.139
5	H	0.156
6	H	0.156
7	H	0.201
8	H	0.191

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

	x	y	z	Total
	-2.447	-1.728	0.000	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.705	-4.009	0.000
y	-4.009	-18.906	0.000
z	0.000	0.000	-19.760

Traceless
	x	y	z
x	-2.372	-4.009	0.000
y	-4.009	1.827	0.000
z	0.000	0.000	0.545

Polar
3z²-r²	1.090
x²-y²	-2.799
xy	-4.009
xz	0.000
yz	0.000

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

	x	y	z
x	5.634	-0.031	0.000
y	-0.031	4.013	0.000
z	0.000	0.000	2.776

<r²> (average value of r²) Å²

<r²>	45.078
(<r²>)^1/2	6.714

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/CEP-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/CEP-31G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)