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-121G

	hartrees
Energy at 0K	-24.156756
Energy at 298.15K	-24.162240
HF Energy	-24.156756
Nuclear repulsion energy	39.967961

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3265	21.22
2	A'	3119	3040	21.64
3	A'	2989	2913	31.98
4	A'	2970	2895	69.95
5	A'	1666	1624	57.26
6	A'	1496	1458	16.74
7	A'	1430	1393	14.39
8	A'	1396	1361	33.69
9	A'	1271	1239	42.96
10	A'	1065	1038	37.45
11	A'	930	906	7.76
12	A'	485	472	18.71
13	A"	3055	2977	32.55
14	A"	1502	1464	15.04
15	A"	1132	1103	1.72
16	A"	1089	1061	17.44
17	A"	698	680	79.55
18	A"	192	187	1.39

Unscaled Zero Point Vibrational Energy (zpe) 14918.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 14537.6 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/CEP-121G

A	B	C
1.74039	0.31720	0.28249

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.061	-0.621	0.000
C2	0.000	0.460	0.000
N3	1.266	0.161	0.000
H4	-0.585	-1.606	0.000
H5	-1.707	-0.528	0.885
H6	-1.707	-0.528	-0.885
H7	-0.372	1.500	0.000
H8	1.874	0.998	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5149	2.4549	1.0938	1.0999	1.0999	2.2301	3.3516
C2	1.5149		1.3009	2.1478	2.1623	2.1623	1.1039	1.9493
N3	2.4549	1.3009		2.5596	3.1781	3.1781	2.1151	1.0342
H4	1.0938	2.1478	2.5596		1.7902	1.7902	3.1133	3.5818
H5	1.0999	2.1623	3.1781	1.7902		1.7696	2.5845	3.9921
H6	1.0999	2.1623	3.1781	1.7902	1.7696		2.5845	3.9921
H7	2.2301	1.1039	2.1151	3.1133	2.5845	2.5845		2.3006
H8	3.3516	1.9493	1.0342	3.5818	3.9921	3.9921	2.3006

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.158	C1	C2	H7	115.879
C2	C1	H4	109.783	C2	C1	H5	110.565
C2	C1	H6	110.565	C2	N3	H8	112.686
N3	C2	H7	122.963	H4	C1	H5	109.387
H4	C1	H6	109.387	H5	C1	H6	107.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.461
2	C	-0.195
3	N	-0.158
4	H	0.171
5	H	0.159
6	H	0.159
7	H	0.108
8	H	0.217

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

	x	y	z	Total
	-1.473	1.689	0.000	2.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.783	3.091	0.000
y	3.091	-18.053	0.000
z	0.000	0.000	-20.079

Traceless
	x	y	z
x	-0.717	3.091	0.000
y	3.091	1.878	0.000
z	0.000	0.000	-1.161

Polar
3z²-r²	-2.323
x²-y²	-1.730
xy	3.091
xz	0.000
yz	0.000

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

	x	y	z
x	6.291	0.190	0.000
y	0.190	4.498	0.000
z	0.000	0.000	3.214

<r²> (average value of r²) Å²

<r²>	44.866
(<r²>)^1/2	6.698

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-24.155213
Energy at 298.15K	-24.160654
HF Energy	-24.155213
Nuclear repulsion energy	39.960295

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3221	33.60
2	A'	3092	3013	67.32
3	A'	3068	2989	5.51
4	A'	2980	2904	17.94
5	A'	1648	1606	50.63
6	A'	1501	1462	32.00
7	A'	1427	1391	22.15
8	A'	1418	1382	5.12
9	A'	1264	1232	79.71
10	A'	1066	1039	29.84
11	A'	906	882	2.73
12	A'	479	467	9.12
13	A"	3059	2981	26.27
14	A"	1495	1457	13.94
15	A"	1152	1123	57.47
16	A"	1083	1056	13.78
17	A"	695	678	9.90
18	A"	170	166	1.29

Unscaled Zero Point Vibrational Energy (zpe) 14903.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 14523.3 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-121G

A	B	C
1.65383	0.31534	0.27863

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.049	-0.618	0.000
C2	0.000	0.488	0.000
N3	1.295	0.366	0.000
H4	-0.585	-1.612	0.000
H5	-1.697	-0.531	0.884
H6	-1.697	-0.531	-0.884
H7	-0.386	1.513	0.000
H8	1.597	-0.626	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5239	2.5418	1.0978	1.0996	1.0996	2.2317	2.6463
C2	1.5239		1.3003	2.1802	2.1677	2.1677	1.0959	1.9474
N3	2.5418	1.3003		2.7291	3.2460	3.2460	2.0349	1.0378
H4	1.0978	2.1802	2.7291		1.7859	1.7859	3.1322	2.3946
H5	1.0996	2.1677	3.2460	1.7859		1.7681	2.5841	3.4123
H6	1.0996	2.1677	3.2460	1.7859	1.7681		2.5841	3.4123
H7	2.2317	1.0959	2.0349	3.1322	2.5841	2.5841		2.9176
H8	2.6463	1.9474	1.0378	2.3946	3.4123	3.4123	2.9176

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.143	C1	C2	H7	115.865
C2	C1	H4	111.484	C2	C1	H5	110.381
C2	C1	H6	110.381	C2	N3	H8	112.313
N3	C2	H7	115.992	H4	C1	H5	108.725
H4	C1	H6	108.725	H5	C1	H6	107.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.503
2	C	-0.166
3	N	-0.160
4	H	0.147
5	H	0.170
6	H	0.170
7	H	0.142
8	H	0.200

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

	x	y	z	Total
	-2.240	-1.682	0.000	2.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.852	-3.749	0.000
y	-3.749	-19.338	0.000
z	0.000	0.000	-20.014

Traceless
	x	y	z
x	-2.176	-3.749	0.000
y	-3.749	1.595	0.000
z	0.000	0.000	0.582

Polar
3z²-r²	1.163
x²-y²	-2.514
xy	-3.749
xz	0.000
yz	0.000

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

	x	y	z
x	6.116	-0.163	0.000
y	-0.163	4.479	0.000
z	0.000	0.000	3.184

<r²> (average value of r²) Å²

<r²>	44.884
(<r²>)^1/2	6.700

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B3LYP/CEP-121G

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-121G

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)