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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

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

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-209.158387
Energy at 298.15K-209.164361
HF Energy-209.158387
Nuclear repulsion energy116.780281
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 TPSSh/6-31+G**
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' 3794 3651 82.95      
2 A' 3149 3031 16.25      
3 A' 3114 2997 14.19      
4 A' 3038 2924 23.45      
5 A' 1718 1654 0.65      
6 A' 1499 1443 10.40      
7 A' 1440 1386 2.84      
8 A' 1403 1351 19.58      
9 A' 1280 1232 56.32      
10 A' 1151 1108 3.45      
11 A' 997 960 136.73      
12 A' 899 865 32.42      
13 A' 555 535 15.49      
14 A' 315 303 2.88      
15 A" 3093 2977 17.06      
16 A" 1497 1441 9.60      
17 A" 1077 1036 1.85      
18 A" 908 874 10.84      
19 A" 407 391 149.52      
20 A" 282 271 0.87      
21 A" 199 192 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 15906.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15309.9 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 TPSSh/6-31+G**
ABC
1.52266 0.14054 0.13182

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.304 1.311 0.000
C2 0.000 0.572 0.000
N3 0.015 -0.706 0.000
O4 1.313 -1.229 0.000
H5 1.175 -2.186 0.000
H6 -2.140 0.608 0.000
H7 -1.379 1.956 0.883
H8 -1.379 1.956 -0.883
H9 0.936 1.139 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.49872.40953.64694.28651.09221.09611.09612.2470
C21.49871.27782.22902.99812.14062.14382.14381.0947
N32.40951.27781.39971.88082.52423.13153.13152.0620
O43.64692.22901.39970.96743.91174.26274.26272.3979
H54.28652.99811.88080.96744.33574.94564.94563.3340
H61.09222.14062.52423.91174.33571.78221.78223.1222
H71.09612.14383.13154.26274.94561.78221.76582.6090
H81.09612.14383.13154.26274.94561.78221.76582.6090
H92.24701.09472.06202.39793.33403.12222.60902.6090

picture of Acetaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 120.203 C1 C2 H9 119.274
C2 C1 H6 110.437 C2 C1 H7 110.453
C2 C1 H8 110.453 C2 N3 O4 112.631
N3 C2 H9 120.522 N3 O4 H5 103.723
H6 C1 H7 109.058 H6 C1 H8 109.058
H7 C1 H8 107.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.520      
2 C -0.040      
3 N -0.188      
4 O -0.297      
5 H 0.359      
6 H 0.184      
7 H 0.171      
8 H 0.171      
9 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.465 0.705 0.000 0.845
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.006 -1.431 0.000
y -1.431 7.448 0.000
z 0.000 0.000 4.009


<r2> (average value of r2) Å2
<r2> 92.469
(<r2>)1/2 9.616

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-209.158080
Energy at 298.15K 
HF Energy-209.158080
Nuclear repulsion energy119.314280
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 TPSSh/6-31+G**
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' 3800 3657 84.00      
2 A' 3182 3062 13.75      
3 A' 3168 3049 1.67      
4 A' 3043 2929 16.72      
5 A' 1725 1660 10.77      
6 A' 1495 1439 13.83      
7 A' 1414 1361 11.54      
8 A' 1366 1314 19.21      
9 A' 1337 1287 61.94      
10 A' 1144 1102 9.32      
11 A' 924 889 80.71      
12 A' 904 870 71.97      
13 A' 669 644 12.53      
14 A' 305 293 1.46      
15 A" 3097 2981 14.27      
16 A" 1504 1447 10.14      
17 A" 1061 1021 1.28      
18 A" 861 829 16.97      
19 A" 498 479 46.52      
20 A" 393 379 90.48      
21 A" 40i 39i 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 15924.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15326.8 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 TPSSh/6-31+G**
ABC
0.59092 0.21000 0.15954

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.450 0.488 0.000
C2 0.000 0.866 0.000
N3 1.023 0.092 0.000
O4 0.653 -1.275 0.000
H5 1.516 -1.716 0.000
H6 -1.579 -0.594 0.000
H7 -1.946 0.910 0.882
H8 -1.946 0.910 -0.882
H9 0.273 1.920 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.49902.50492.74423.69511.08971.09631.09632.2412
C21.49901.28302.23812.99392.15052.13732.13731.0888
N32.50491.28301.41561.87362.69043.20383.20381.9759
O42.74422.23811.41560.96882.33293.50833.50833.2170
H53.69512.99391.87360.96883.29104.43394.43393.8422
H61.08972.15052.69042.33293.29101.78231.78233.1227
H71.09632.13733.20383.50834.43391.78231.76352.5933
H81.09632.13733.20383.50834.43391.78231.76352.5933
H92.24121.08881.97593.21703.84223.12272.59332.5933

picture of Acetaldoxime state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 128.260 C1 C2 H9 119.162
C2 C1 H6 111.365 C2 C1 H7 109.909
C2 C1 H8 109.909 C2 N3 O4 111.975
N3 C2 H9 112.578 N3 O4 H5 101.953
H6 C1 H7 109.235 H6 C1 H8 109.235
H7 C1 H8 107.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.540      
2 C -0.025      
3 N -0.204      
4 O -0.308      
5 H 0.370      
6 H 0.198      
7 H 0.173      
8 H 0.173      
9 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.788 0.300 0.000 0.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.465 -1.206 0.000
y -1.206 6.532 0.000
z 0.000 0.000 4.014


<r2> (average value of r2) Å2
<r2> 79.589
(<r2>)1/2 8.921