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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

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 MP2/3-21G
 hartrees
Energy at 0K-207.139075
Energy at 298.15K-207.144955
HF Energy-206.719211
Nuclear repulsion energy114.268718
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 MP2/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3495 3336 19.37      
2 A 3182 3037 13.35      
3 A 3166 3022 1.39      
4 A 3087 2947 10.42      
5 A 1626 1552 6.47      
6 A 1568 1496 3.11      
7 A 1488 1421 8.76      
8 A 1417 1352 10.92      
9 A 1276 1218 57.99      
10 A 1166 1113 7.69      
11 A 980 936 46.16      
12 A 881 841 12.63      
13 A 537 513 16.84      
14 A 309 295 1.62      
15 A 3151 3008 12.32      
16 A 1587 1515 9.83      
17 A 1142 1090 0.23      
18 A 935 892 23.95      
19 A 331 316 144.70      
20 A 271 259 19.87      
21 A 198 189 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 15896.8 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 15173.5 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 MP2/3-21G
ABC
1.43591 0.13529 0.12659

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.278 1.375 0.000
C2 0.000 0.566 0.000
N3 -0.064 -0.731 0.000
O4 1.348 -1.261 0.000
H5 1.161 -2.239 0.000
H6 -2.135 0.695 0.000
H7 -1.327 2.015 0.888
H8 -1.327 2.015 -0.888
H9 0.959 1.081 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51272.43123.72084.35971.09361.09561.09562.2568
C21.51271.29882.27043.03532.13872.15612.15611.0886
N32.43121.29881.50771.94212.51463.15043.15042.0807
O43.72082.27041.50770.99503.99434.32154.32152.3737
H54.35973.03531.94210.99504.41225.00705.00703.3252
H61.09362.13872.51463.99434.41221.78411.78413.1180
H71.09562.15613.15044.32155.00701.78411.77582.6246
H81.09562.15613.15044.32155.00701.78411.77582.6246
H92.25681.08862.08072.37373.32523.11802.62462.6246

picture of Acetaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 119.514 C1 C2 H9 119.462
C2 C1 H6 109.230 C2 C1 H7 110.487
C2 C1 H8 110.487 C2 N3 O4 107.766
N3 C2 H9 121.023 N3 O4 H5 99.763
H6 C1 H7 109.165 H6 C1 H8 109.165
H7 C1 H8 108.278
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.602     -0.428
2 C 0.067     0.350
3 N -0.212     -0.313
4 O -0.454     -0.443
5 H 0.366     0.418
6 H 0.216     0.129
7 H 0.205     0.122
8 H 0.205     0.122
9 H 0.208     0.043


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.505 0.468 0.000 0.689
CHELPG        
AIM        
ESP -0.496 0.432 0.000 0.658


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.948 -1.986 0.000
y -1.986 -18.625 0.000
z 0.000 0.000 -25.218
Traceless
 xyz
x -4.027 -1.986 0.000
y -1.986 6.958 0.000
z 0.000 0.000 -2.931
Polar
3z2-r2-5.862
x2-y2-7.323
xy-1.986
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.482 -1.227 0.000
y -1.227 6.100 0.000
z 0.000 0.000 2.399


<r2> (average value of r2) Å2
<r2> 95.298
(<r2>)1/2 9.762

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-207.139981
Energy at 298.15K 
HF Energy-206.719688
Nuclear repulsion energy117.102027
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 MP2/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3503 3344 20.71      
2 A' 3222 3076 2.81      
3 A' 3189 3044 12.95      
4 A' 3093 2953 9.49      
5 A' 1629 1555 0.06      
6 A' 1571 1499 11.87      
7 A' 1479 1412 17.71      
8 A' 1400 1336 1.06      
9 A' 1318 1258 59.01      
10 A' 1166 1113 25.07      
11 A' 920 878 33.91      
12 A' 857 818 28.53      
13 A' 654 624 14.49      
14 A' 320 306 3.09      
15 A" 3149 3005 11.98      
16 A" 1602 1529 12.24      
17 A" 1139 1087 0.35      
18 A" 891 850 12.90      
19 A" 468 446 15.22      
20 A" 323 309 138.66      
21 A" 39i 37i 2.00      

Unscaled Zero Point Vibrational Energy (zpe) 15926.1 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 15201.5 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 MP2/3-21G
ABC
0.54356 0.20915 0.15545

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.453 0.477 0.000
C2 0.000 0.897 0.000
N3 1.053 0.131 0.000
O4 0.628 -1.314 0.000
H5 1.524 -1.746 0.000
H6 -1.513 -0.611 0.000
H7 -1.960 0.874 0.887
H8 -1.960 0.874 -0.887
H9 0.234 1.959 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.51242.52952.74603.71561.08951.09591.09592.2448
C21.51241.30152.29813.05022.13542.15142.15141.0874
N32.52951.30151.50621.93502.67043.22703.22702.0026
O42.74602.29811.50620.99452.25353.50303.50303.2962
H53.71563.05021.93500.99453.24214.44824.44823.9225
H61.08952.13542.67042.25353.24211.78611.78613.1065
H71.09592.15143.22703.50304.44821.78611.77432.6029
H81.09592.15143.22703.50304.44821.78611.77432.6029
H92.24481.08742.00263.29623.92253.10652.60292.6029

picture of Acetaldoxime state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.880 C1 C2 H9 118.499
C2 C1 H6 109.233 C2 C1 H7 110.119
C2 C1 H8 110.119 C2 N3 O4 109.657
N3 C2 H9 113.621 N3 O4 H5 99.349
H6 C1 H7 109.627 H6 C1 H8 109.627
H7 C1 H8 108.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability