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/aug-cc-pVTZ

	hartrees
Energy at 0K	-133.924184
Energy at 298.15K	-133.929597
HF Energy	-133.924184
Nuclear repulsion energy	70.759216

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3320	2.60
2	A'	3080	3033	13.97
3	A'	2972	2926	13.12
4	A'	2921	2876	79.09
5	A'	1670	1644	79.06
6	A'	1438	1416	16.60
7	A'	1395	1373	17.33
8	A'	1354	1334	13.83
9	A'	1249	1230	28.59
10	A'	1035	1019	31.06
11	A'	903	889	9.08
12	A'	482	474	16.72
13	A"	3022	2975	14.30
14	A"	1445	1423	8.16
15	A"	1093	1076	2.53
16	A"	1050	1033	12.83
17	A"	662	652	50.21
18	A"	181	179	1.49

Unscaled Zero Point Vibrational Energy (zpe) 14661.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14436.8 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/aug-cc-pVTZ

A	B	C
1.78776	0.32497	0.28973

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.034	-0.635	0.000
C2	0.000	0.447	0.000
N3	1.247	0.186	0.000
H4	-0.562	-1.620	0.000
H5	-1.683	-0.540	0.880
H6	-1.683	-0.540	-0.880
H7	-0.394	1.478	0.000
H8	1.799	1.048	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4971	2.4248	1.0922	1.0975	1.0975	2.2078	3.2956
C2	1.4971		1.2742	2.1419	2.1405	2.1405	1.1033	1.8966
N3	2.4248	1.2742		2.5559	3.1446	3.1446	2.0886	1.0238
H4	1.0922	2.1419	2.5559		1.7887	1.7887	3.1020	3.5624
H5	1.0975	2.1405	3.1446	1.7887		1.7595	2.5506	3.9270
H6	1.0975	2.1405	3.1446	1.7887	1.7595		2.5506	3.9270
H7	2.2078	1.1033	2.0886	3.1020	2.5506	2.5506		2.2345
H8	3.2956	1.8966	1.0238	3.5624	3.9270	3.9270	2.2345

picture of ethanimine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	121.872	C1	C2	H7	115.369
C2	C1	H4	110.653	C2	C1	H5	110.219
C2	C1	H6	110.219	C2	N3	H8	110.777
N3	C2	H7	122.759	H4	C1	H5	109.547
H4	C1	H6	109.547	H5	C1	H6	106.567

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.294
2	C	0.008
3	N	-0.525
4	H	0.151
5	H	0.147
6	H	0.147
7	H	0.315
8	H	0.051

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

	x	y	z	Total
	-1.553	1.282	0.000	2.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.109	2.532	0.000
y	2.532	-18.118	0.000
z	0.000	0.000	-19.995

Traceless
	x	y	z
x	-1.053	2.532	0.000
y	2.532	1.934	0.000
z	0.000	0.000	-0.882

Polar
3z²-r²	-1.763
x²-y²	-1.991
xy	2.532
xz	0.000
yz	0.000

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

	x	y	z
x	6.934	0.319	0.000
y	0.319	5.458	0.000
z	0.000	0.000	4.255

<r²> (average value of r²) Å²

<r²>	50.702
(<r²>)^1/2	7.121

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-133.923449
Energy at 298.15K	-133.928854
HF Energy	-133.923449
Nuclear repulsion energy	70.720137

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3274	8.80
2	A'	3059	3012	28.35
3	A'	2994	2948	32.51
4	A'	2967	2921	11.84
5	A'	1666	1641	71.48
6	A'	1447	1425	28.99
7	A'	1399	1378	19.89
8	A'	1362	1342	7.02
9	A'	1255	1236	57.81
10	A'	1048	1032	14.59
11	A'	885	871	5.58
12	A'	484	477	6.49
13	A"	3024	2977	11.91
14	A"	1440	1418	8.37
15	A"	1114	1097	43.42
16	A"	1048	1032	7.21
17	A"	674	663	6.83
18	A"	171	168	0.31

Unscaled Zero Point Vibrational Energy (zpe) 14680.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14455.9 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/aug-cc-pVTZ

A	B	C
1.68696	0.32597	0.28772

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.021	-0.622	0.000
C2	0.000	0.480	0.000
N3	1.269	0.378	0.000
H4	-0.549	-1.609	0.000
H5	-1.672	-0.537	0.880
H6	-1.672	-0.537	-0.880
H7	-0.409	1.499	0.000
H8	1.549	-0.611	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5028	2.4990	1.0943	1.0974	1.0974	2.2078	2.5703
C2	1.5028		1.2732	2.1605	2.1461	2.1461	1.0982	1.8947
N3	2.4990	1.2732		2.6931	3.2033	3.2033	2.0189	1.0273
H4	1.0943	2.1605	2.6931		1.7840	1.7840	3.1116	2.3235
H5	1.0974	2.1461	3.2033	1.7840		1.7592	2.5528	3.3398
H6	1.0974	2.1461	3.2033	1.7840	1.7592		2.5528	3.3398
H7	2.2078	1.0982	2.0189	3.1116	2.5528	2.5528		2.8790
H8	2.5703	1.8947	1.0273	2.3235	3.3398	3.3398	2.8790

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	128.188	C1	C2	H7	115.287
C2	C1	H4	111.619	C2	C1	H5	110.280
C2	C1	H6	110.280	C2	N3	H8	110.442
N3	C2	H7	116.525	H4	C1	H5	108.980
H4	C1	H6	108.980	H5	C1	H6	106.556

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.300
2	C	0.008
3	N	-0.540
4	H	0.166
5	H	0.146
6	H	0.146
7	H	0.315
8	H	0.059

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

	x	y	z	Total
	-2.098	-1.397	0.000	2.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.610	-3.173	0.000
y	-3.173	-19.213	0.000
z	0.000	0.000	-19.938

Traceless
	x	y	z
x	-2.034	-3.173	0.000
y	-3.173	1.561	0.000
z	0.000	0.000	0.474

Polar
3z²-r²	0.947
x²-y²	-2.397
xy	-3.173
xz	0.000
yz	0.000

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

	x	y	z
x	6.869	0.235	0.000
y	0.235	5.403	0.000
z	0.000	0.000	4.223

<r²> (average value of r²) Å²

<r²>	50.682
(<r²>)^1/2	7.119

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: B97D3/aug-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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)