CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-207.751851
Energy at 298.15K	-207.757836
HF Energy	-207.751851
Nuclear repulsion energy	115.662710

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3418	31.11
2	A'	3175	3058	9.84
3	A'	3154	3038	2.75
4	A'	3064	2952	11.17
5	A'	1703	1640	2.57
6	A'	1538	1481	12.10
7	A'	1457	1404	8.64
8	A'	1423	1371	34.24
9	A'	1288	1241	48.66
10	A'	1167	1124	10.46
11	A'	1016	979	93.78
12	A'	916	882	12.53
13	A'	551	531	15.25
14	A'	312	301	2.58
15	A"	3122	3008	9.63
16	A"	1546	1489	14.86
17	A"	1113	1072	0.01
18	A"	938	903	26.58
19	A"	380	366	162.53
20	A"	279	269	4.92
21	A"	210	202	0.59

Unscaled Zero Point Vibrational Energy (zpe) 15948.8 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 15363.5 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 HSEh1PBE/3-21G

A	B	C
1.48244	0.13850	0.12976

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	1.350	0.000
C2	0.000	0.561	0.000
N3	-0.045	-0.719	0.000
O4	1.326	-1.246	0.000
H5	1.151	-2.222	0.000
H6	-2.127	0.672	0.000
H7	-1.324	1.995	0.886
H8	-1.324	1.995	-0.886
H9	0.952	1.090	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4954	2.4051	3.6718	4.3155	1.0932	1.0971	1.0971	2.2381
C2	1.4954		1.2813	2.2416	3.0120	2.1302	2.1431	2.1431	1.0893
N3	2.4051	1.2813		1.4686	1.9205	2.5042	3.1285	3.1285	2.0658
O4	3.6718	2.2416	1.4686		0.9919	3.9500	4.2791	4.2791	2.3657
H5	4.3155	3.0120	1.9205	0.9919		4.3724	4.9692	4.9692	3.3182
H6	1.0932	2.1302	2.5042	3.9500	4.3724		1.7840	1.7840	3.1081
H7	1.0971	2.1431	3.1285	4.2791	4.9692	1.7840		1.7720	2.6048
H8	1.0971	2.1431	3.1285	4.2791	4.9692	1.7840	1.7720		2.6048
H9	2.2381	1.0893	2.0658	2.3657	3.3182	3.1081	2.6048	2.6048

picture of Acetaldoxime state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	119.833	C1	C2	H9	119.130
C2	C1	H6	109.781	C2	C1	H7	110.567
C2	C1	H8	110.567	C2	N3	O4	109.020
N3	C2	H9	121.037	N3	O4	H5	100.835
H6	C1	H7	109.079	H6	C1	H8	109.079
H7	C1	H8	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.691
2	C	0.069
3	N	-0.254
4	O	-0.458
5	H	0.378
6	H	0.248
7	H	0.237
8	H	0.237
9	H	0.234

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

	x	y	z	Total
	-0.467	0.510	0.000	0.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.133	-2.185	0.000
y	-2.185	-17.880	0.000
z	0.000	0.000	-24.849

Traceless
	x	y	z
x	-3.768	-2.185	0.000
y	-2.185	7.111	0.000
z	0.000	0.000	-3.343

Polar
3z²-r²	-6.686
x²-y²	-7.253
xy	-2.185
xz	0.000
yz	0.000

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

	x	y	z
x	4.642	-1.440	0.000
y	-1.440	6.555	0.000
z	0.000	0.000	2.434

<r²> (average value of r²) Å²

<r²>	93.131
(<r²>)^1/2	9.650

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-207.753500
Energy at 298.15K	-207.759462
HF Energy	-207.753500
Nuclear repulsion energy	118.559616

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3433	31.11
2	A'	3211	3093	2.52
3	A'	3181	3064	10.34
4	A'	3072	2959	7.89
5	A'	1712	1649	3.34
6	A'	1533	1477	18.09
7	A'	1446	1393	30.60
8	A'	1383	1333	1.56
9	A'	1346	1297	72.13
10	A'	1162	1119	16.98
11	A'	943	908	74.92
12	A'	912	879	34.57
13	A'	673	648	12.90
14	A'	313	302	2.41
15	A"	3125	3011	8.43
16	A"	1558	1501	17.81
17	A"	1109	1068	0.00
18	A"	885	853	18.81
19	A"	492	474	23.32
20	A"	356	342	131.67
21	A"	57	54	0.96

Unscaled Zero Point Vibrational Energy (zpe) 16015.6 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 15427.8 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 HSEh1PBE/3-21G

A	B	C
0.56340	0.21344	0.15942

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.437	0.472	0.000
C2	0.000	0.883	0.000
N3	1.033	0.122	0.000
O4	0.630	-1.291	0.000
H5	1.518	-1.731	0.000
H6	-1.508	-0.616	0.000
H7	-1.946	0.873	0.885
H8	-1.946	0.873	-0.885
H9	0.235	1.945	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4944	2.4942	2.7159	3.6848	1.0899	1.0972	1.0972	2.2281
C2	1.4944		1.2830	2.2635	3.0224	2.1262	2.1380	2.1380	1.0875
N3	2.4942	1.2830		1.4695	1.9151	2.6457	3.1973	3.1973	1.9899
O4	2.7159	2.2635	1.4695		0.9909	2.2414	3.4786	3.4786	3.2600
H5	3.6848	3.0224	1.9151	0.9909		3.2242	4.4227	4.4227	3.8930
H6	1.0899	2.1262	2.6457	2.2414	3.2242		1.7866	1.7866	3.0975
H7	1.0972	2.1380	3.1973	3.4786	4.4227	1.7866		1.7698	2.5864
H8	1.0972	2.1380	3.1973	3.4786	4.4227	1.7866	1.7698		2.5864
H9	2.2281	1.0875	1.9899	3.2600	3.8930	3.0975	2.5864	2.5864

picture of Acetaldoxime state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.635	C1	C2	H9	118.452
C2	C1	H6	109.724	C2	C1	H7	110.232
C2	C1	H8	110.232	C2	N3	O4	110.451
N3	C2	H9	113.913	N3	O4	H5	100.407
H6	C1	H7	109.553	H6	C1	H8	109.553
H7	C1	H8	107.513

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.709
2	C	0.057
3	N	-0.253
4	O	-0.461
5	H	0.382
6	H	0.268
7	H	0.236
8	H	0.236
9	H	0.242

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

	x	y	z	Total
	-0.504	0.234	0.000	0.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.457	-4.040	0.000
y	-4.040	-20.606	0.000
z	0.000	0.000	-24.877

Traceless
	x	y	z
x	0.284	-4.040	0.000
y	-4.040	3.061	0.000
z	0.000	0.000	-3.345

Polar
3z²-r²	-6.691
x²-y²	-1.851
xy	-4.040
xz	0.000
yz	0.000

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

	x	y	z
x	5.160	-1.349	0.000
y	-1.349	5.576	0.000
z	0.000	0.000	2.434

<r²> (average value of r²) Å²

<r²>	79.076
(<r²>)^1/2	8.892

All results from a given calculation for CH₃CHNOH (Acetaldoxime)

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₃CHNOH (Acetaldoxime)