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All results from a given calculation for CH3CHNOH (Acetaldoxime)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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 B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-209.078610
Energy at 298.15K 
HF Energy-208.797275
Nuclear repulsion energy117.430987
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 B2PLYP=FULLultrafine/aug-cc-pVTZ
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' 3833 3676 93.04      
2 A' 3152 3024 10.73      
3 A' 3118 2991 10.27      
4 A' 3053 2928 16.78      
5 A' 1720 1649 0.72      
6 A' 1498 1437 10.40      
7 A' 1446 1387 3.26      
8 A' 1410 1353 19.68      
9 A' 1288 1235 52.34      
10 A' 1161 1114 3.87      
11 A' 1001 960 119.38      
12 A' 903 866 33.53      
13 A' 567 544 15.30      
14 A' 327 313 2.92      
15 A" 3104 2977 11.82      
16 A" 1496 1435 8.26      
17 A" 1092 1047 1.33      
18 A" 920 882 8.98      
19 A" 401 384 126.18      
20 A" 288 276 0.76      
21 A" 202 194 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 15989.8 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15335.8 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
1.54860 0.14182 0.13311

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.287 1.309 0.000
C2 0.000 0.563 0.000
N3 -0.004 -0.707 0.000
O4 1.310 -1.218 0.000
H5 1.164 -2.168 0.000
H6 -2.126 0.619 0.000
H7 -1.355 1.953 0.877
H8 -1.355 1.953 -0.877
H9 0.943 1.103 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.48792.39023.62364.25461.08611.09001.09002.2395
C21.48791.26992.21052.96872.12652.13022.13021.0870
N32.39021.26991.40931.87042.50253.10963.10962.0432
O43.62362.21051.40930.96153.89594.23364.23362.3502
H54.25462.96871.87040.96154.31194.90884.90883.2792
H61.08612.12652.50253.89594.31191.77231.77233.1067
H71.09002.13023.10964.23364.90881.77231.75482.6023
H81.09002.13023.10964.23364.90881.77231.75482.6023
H92.23951.08702.04322.35023.27923.10672.60232.6023

picture of Acetaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 119.948 C1 C2 H9 120.055
C2 C1 H6 110.436 C2 C1 H7 110.494
C2 C1 H8 110.494 C2 N3 O4 111.079
N3 C2 H9 119.997 N3 O4 H5 102.526
H6 C1 H7 109.064 H6 C1 H8 109.064
H7 C1 H8 107.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.545      
2 C -0.248      
3 N -0.292      
4 O -0.310      
5 H 0.167      
6 H 0.279      
7 H 0.231      
8 H 0.231      
9 H 0.487      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.441 0.798 0.000 0.912
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.906 -1.968 0.009
y -1.968 -19.354 -0.011
z 0.009 -0.011 -25.592
Traceless
 xyz
x -3.433 -1.968 0.009
y -1.968 6.395 -0.011
z 0.009 -0.011 -2.962
Polar
3z2-r2-5.924
x2-y2-6.552
xy-1.968
xz0.009
yz-0.011


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.441 -1.406 -0.000
y -1.406 7.682 0.001
z -0.000 0.001 4.524


<r2> (average value of r2) Å2
<r2> 91.870
(<r2>)1/2 9.585

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-209.077843
Energy at 298.15K 
HF Energy-208.796043
Nuclear repulsion energy119.923515
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 B2PLYP=FULLultrafine/aug-cc-pVTZ
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' 3835 3678 93.74      
2 A' 3185 3055 8.39      
3 A' 3172 3042 1.07      
4 A' 3059 2934 11.91      
5 A' 1724 1653 7.39      
6 A' 1494 1433 14.36      
7 A' 1417 1359 12.76      
8 A' 1379 1323 22.31      
9 A' 1340 1286 49.43      
10 A' 1153 1105 9.78      
11 A' 929 891 59.01      
12 A' 902 865 80.59      
13 A' 674 646 13.15      
14 A' 314 302 1.48      
15 A" 3107 2980 9.86      
16 A" 1504 1443 8.59      
17 A" 1075 1031 0.71      
18 A" 872 837 13.50      
19 A" 501 481 34.61      
20 A" 395 378 80.38      
21 A" 38i 36i 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 15996.1 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15341.9 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
0.59868 0.21149 0.16090

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.443 0.488 0.000
C2 0.000 0.861 0.000
N3 1.014 0.091 0.000
O4 0.653 -1.272 0.000
H5 1.511 -1.705 0.000
H6 -1.579 -0.587 0.000
H7 -1.934 0.911 0.876
H8 -1.934 0.911 -0.876
H9 0.271 1.909 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C11.49082.48972.73743.67971.08341.08991.08992.2263
C21.49081.27332.23052.97802.14242.12432.12431.0822
N32.48971.27331.41011.86392.68093.18363.18361.9637
O42.73742.23051.41010.96122.33543.49693.49693.2034
H53.67972.97801.86390.96123.28674.41414.41413.8208
H61.08342.14242.68092.33543.28671.77121.77123.1064
H71.08992.12433.18363.49694.41411.77121.75282.5741
H81.08992.12433.18363.49694.41411.77121.75282.5741
H92.22631.08221.96373.20343.82083.10642.57412.5741

picture of Acetaldoxime state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 128.330 C1 C2 H9 118.969
C2 C1 H6 111.689 C2 C1 H7 109.824
C2 C1 H8 109.824 C2 N3 O4 112.348
N3 C2 H9 112.701 N3 O4 H5 101.963
H6 C1 H7 109.171 H6 C1 H8 109.171
H7 C1 H8 107.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability