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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-133.921356
Energy at 298.15K	-133.926779
HF Energy	-133.921356
Nuclear repulsion energy	70.766970

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3318	3.67
2	A'	3081	3038	15.51
3	A'	2972	2930	12.99
4	A'	2917	2876	85.80
5	A'	1676	1653	68.62
6	A'	1440	1420	14.06
7	A'	1399	1380	21.07
8	A'	1356	1337	14.12
9	A'	1253	1235	33.13
10	A'	1036	1022	30.66
11	A'	903	890	9.19
12	A'	482	475	16.01
13	A"	3022	2980	16.90
14	A"	1447	1427	7.42
15	A"	1099	1083	5.08
16	A"	1052	1038	12.11
17	A"	664	654	47.52
18	A"	187	184	1.00

Unscaled Zero Point Vibrational Energy (zpe) 14674.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 14469.0 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 B97D3/cc-pVTZ

A	B	C
1.78363	0.32536	0.28994

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.033	-0.636	0.000
C2	0.000	0.448	0.000
N3	1.246	0.186	0.000
H4	-0.555	-1.618	0.000
H5	-1.683	-0.545	0.880
H6	-1.683	-0.545	-0.880
H7	-0.399	1.478	0.000
H8	1.793	1.052	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4981	2.4233	1.0922	1.0975	1.0975	2.2069	3.2927
C2	1.4981		1.2735	2.1398	2.1429	2.1429	1.1038	1.8924
N3	2.4233	1.2735		2.5495	3.1444	3.1444	2.0915	1.0244
H4	1.0922	2.1398	2.5495		1.7885	1.7885	3.0996	3.5561
H5	1.0975	2.1429	3.1444	1.7885		1.7600	2.5517	3.9253
H6	1.0975	2.1429	3.1444	1.7885	1.7600		2.5517	3.9253
H7	2.2069	1.1038	2.0915	3.0996	2.5517	2.5517		2.2334
H8	3.2927	1.8924	1.0244	3.5561	3.9253	3.9253	2.2334

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.876	C1	C2	H7	115.008
C2	C1	H4	110.210	C2	C1	H5	110.344
C2	C1	H6	110.344	C2	N3	H8	111.425
N3	C2	H7	123.115	H4	C1	H5	109.511
H4	C1	H6	109.511	H5	C1	H6	106.857

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.024
3	N	-0.221
4	H	0.095
5	H	0.089
6	H	0.089
7	H	0.045
8	H	0.133

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

	x	y	z	Total
	-1.426	1.272	0.000	1.911
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.787	2.410	0.000
y	2.410	-17.938	0.000
z	0.000	0.000	-19.755

Traceless
	x	y	z
x	-0.940	2.410	0.000
y	2.410	1.833	0.000
z	0.000	0.000	-0.892

Polar
3z²-r²	-1.785
x²-y²	-1.849
xy	2.410
xz	0.000
yz	0.000

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

	x	y	z
x	6.390	0.391	0.000
y	0.391	4.961	0.000
z	0.000	0.000	3.601

<r²> (average value of r²) Å²

<r²>	50.520
(<r²>)^1/2	7.108

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-133.920686
Energy at 298.15K	-133.926093
HF Energy	-133.920686
Nuclear repulsion energy	70.712278

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3268	10.88
2	A'	3057	3014	30.93
3	A'	2989	2947	35.67
4	A'	2965	2924	12.54
5	A'	1671	1648	64.71
6	A'	1448	1428	27.42
7	A'	1402	1382	23.55
8	A'	1363	1344	6.98
9	A'	1261	1243	63.16
10	A'	1048	1034	15.59
11	A'	884	872	5.59
12	A'	485	478	6.45
13	A"	3022	2980	14.09
14	A"	1441	1421	7.97
15	A"	1120	1104	43.67
16	A"	1049	1035	6.95
17	A"	674	665	6.68
18	A"	171	168	0.49

Unscaled Zero Point Vibrational Energy (zpe) 14682.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 14476.8 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 B97D3/cc-pVTZ

A	B	C
1.68822	0.32578	0.28762

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.021	-0.623	0.000
C2	0.000	0.480	0.000
N3	1.269	0.380	0.000
H4	-0.546	-1.609	0.000
H5	-1.672	-0.542	0.880
H6	-1.672	-0.542	-0.880
H7	-0.412	1.499	0.000
H8	1.545	-0.610	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5034	2.4999	1.0946	1.0976	1.0976	2.2080	2.5656
C2	1.5034		1.2728	2.1599	2.1483	2.1483	1.0986	1.8911
N3	2.4999	1.2728		2.6929	3.2053	3.2053	2.0188	1.0283
H4	1.0946	2.1599	2.6929		1.7839	1.7839	3.1114	2.3171
H5	1.0976	2.1483	3.2053	1.7839		1.7593	2.5550	3.3358
H6	1.0976	2.1483	3.2053	1.7839	1.7593		2.5550	3.3358
H7	2.2080	1.0986	2.0188	3.1114	2.5550	2.5550		2.8770
H8	2.5656	1.8911	1.0283	2.3171	3.3358	3.3358	2.8770

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.091	C1	C2	H7	115.628
C2	C1	H4	111.403	C2	C1	H5	110.347
C2	C1	H6	110.347	C2	N3	H8	109.726
N3	C2	H7	116.281	H4	C1	H5	108.926
H4	C1	H6	108.926	H5	C1	H6	106.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	C	-0.025
3	N	-0.241
4	H	0.081
5	H	0.092
6	H	0.092
7	H	0.104
8	H	0.124

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

	x	y	z	Total
	-1.968	-1.369	0.000	2.398
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.222	-3.040	0.000
y	-3.040	-19.046	0.000
z	0.000	0.000	-19.712

Traceless
	x	y	z
x	-1.843	-3.040	0.000
y	-3.040	1.421	0.000
z	0.000	0.000	0.422

Polar
3z²-r²	0.845
x²-y²	-2.176
xy	-3.040
xz	0.000
yz	0.000

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

	x	y	z
x	6.259	0.082	0.000
y	0.082	4.913	0.000
z	0.000	0.000	3.588

<r²> (average value of r²) Å²

<r²>	50.528
(<r²>)^1/2	7.108

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)