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All results from a given calculation for CHOOCHO (diformyl ether)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-302.807626
Energy at 298.15K 
HF Energy-302.540053
Nuclear repulsion energy158.785362
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3080 2922 94.12 108.96 0.28 0.44
2 A1 1914 1816 25.34 25.29 0.18 0.31
3 A1 1482 1406 0.05 3.25 0.32 0.48
4 A1 1148 1089 111.46 5.41 0.17 0.29
5 A1 537 509 0.65 10.09 0.35 0.52
6 A1 280 265 12.92 0.77 0.51 0.68
7 A2 1031 978 0.00 1.76 0.75 0.86
8 A2 172 163 0.00 0.43 0.75 0.86
9 B1 1037 984 1.06 3.65 0.75 0.86
10 B1 129 122 3.90 0.09 0.75 0.86
11 B2 3058 2901 0.02 2.03 0.75 0.86
12 B2 1836 1742 601.22 2.88 0.75 0.86
13 B2 1426 1353 9.52 10.27 0.75 0.86
14 B2 1095 1039 623.37 2.35 0.75 0.86
15 B2 705 669 38.74 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9464.7 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 8979.1 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/6-31G*
ABC
1.61239 0.08562 0.08130

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.387
C2 0.000 1.182 -0.323
C3 0.000 -1.182 -0.323
O4 0.000 2.245 0.226
O5 0.000 -2.245 0.226
H6 0.000 1.036 -1.414
H7 0.000 -1.036 -1.414

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O11.37901.37902.25062.25062.07792.0779
C21.37902.36401.19613.47041.10032.4720
C31.37902.36403.47041.19612.47201.1003
O42.25061.19613.47044.48952.03663.6679
O52.25063.47041.19614.48953.66792.0366
H62.07791.10032.47202.03663.66792.0728
H72.07792.47201.10033.66792.03662.0728

picture of diformyl ether state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 O4 121.685 O1 C2 H6 113.403
O1 C3 O5 121.685 C2 O1 C3 117.988
O4 C2 H6 124.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.393      
2 C 0.406      
3 C 0.406      
4 O -0.357      
5 O -0.357      
6 H 0.147      
7 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -3.268 3.268
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.125 0.000 0.000
y 0.000 -38.104 0.000
z 0.000 0.000 -25.865
Traceless
 xyz
x 5.859 0.000 0.000
y 0.000 -12.109 0.000
z 0.000 0.000 6.250
Polar
3z2-r212.499
x2-y211.979
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.156 0.000 0.000
y 0.000 6.947 0.000
z 0.000 0.000 3.775


<r2> (average value of r2) Å2
<r2> 125.558
(<r2>)1/2 11.205

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-302.813685
Energy at 298.15K 
HF Energy-302.546743
Nuclear repulsion energy161.291849
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/6-31G*
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' 3165 3003 15.33 33.88 0.34 0.51
2 A' 3142 2981 39.22 123.34 0.28 0.44
3 A' 1873 1777 126.56 18.93 0.20 0.34
4 A' 1824 1730 367.56 2.63 0.39 0.56
5 A' 1434 1361 3.47 5.95 0.56 0.71
6 A' 1413 1340 0.71 7.44 0.72 0.84
7 A' 1144 1085 644.38 2.73 0.22 0.37
8 A' 1030 977 179.46 5.58 0.11 0.19
9 A' 788 747 1.86 5.76 0.57 0.72
10 A' 538 511 4.78 4.26 0.42 0.60
11 A' 260 246 9.73 1.68 0.44 0.61
12 A" 1052 998 0.09 4.92 0.75 0.86
13 A" 1037 984 0.42 1.05 0.75 0.86
14 A" 234 222 15.08 1.40 0.75 0.86
15 A" 104 99 33.76 0.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9518.4 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 9030.1 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/6-31G*
ABC
0.73301 0.10670 0.09314

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.724 0.000
C2 0.982 -0.263 0.000
C3 -1.317 0.328 0.000
O4 2.140 0.039 0.000
O5 -1.717 -0.806 0.000
H6 0.572 -1.277 0.000
H7 -1.942 1.227 0.000

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O11.39271.37512.24662.30002.08102.0066
C21.39272.37401.19672.75351.09333.2826
C31.37512.37403.46881.20272.47881.0954
O42.24661.19673.46883.94882.04724.2516
O52.30002.75351.20273.94882.33732.0457
H62.08101.09332.47882.04722.33733.5488
H72.00663.28261.09544.25162.04573.5488

picture of diformyl ether state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 O4 120.182 O1 C2 H6 113.118
O1 C3 O5 126.175 C2 O1 C3 118.120
O4 C2 H6 126.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.419      
2 C 0.393      
3 C 0.397      
4 O -0.359      
5 O -0.379      
6 H 0.190      
7 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.685 0.444 0.000 1.743
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.458 -5.302 0.001
y -5.302 -27.469 0.000
z 0.001 0.000 -26.103
Traceless
 xyz
x -6.672 -5.302 0.001
y -5.302 2.312 0.000
z 0.001 0.000 4.360
Polar
3z2-r28.720
x2-y2-5.989
xy-5.302
xz0.001
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.188 0.150 -0.000
y 0.150 4.088 0.000
z -0.000 0.000 2.147


<r2> (average value of r2) Å2
<r2> 112.240
(<r2>)1/2 10.594