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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-303.010701
Energy at 298.15K 
HF Energy-302.660096
Nuclear repulsion energy159.613228
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/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 A1 3050 2914 81.05 123.67 0.25 0.40
2 A1 1893 1809 25.39 28.88 0.19 0.32
3 A1 1459 1394 0.12 4.46 0.30 0.47
4 A1 1143 1092 103.12 3.28 0.16 0.27
5 A1 538 514 0.40 9.93 0.27 0.43
6 A1 280 267 13.16 0.69 0.43 0.60
7 A2 1031 985 0.00 1.00 0.75 0.86
8 A2 182 174 0.00 0.35 0.75 0.86
9 B1 1040 993 0.05 1.73 0.75 0.86
10 B1 131 125 4.75 0.11 0.75 0.86
11 B2 3028 2893 1.24 1.18 0.75 0.86
12 B2 1814 1733 631.65 3.06 0.75 0.86
13 B2 1402 1339 6.20 5.68 0.75 0.86
14 B2 1073 1025 663.18 2.20 0.75 0.86
15 B2 713 681 44.01 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9388.3 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 8969.6 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/cc-pVTZ
ABC
1.63061 0.08649 0.08213

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.391
C2 0.000 1.177 -0.320
C3 0.000 -1.177 -0.320
O4 0.000 2.233 0.221
O5 0.000 -2.233 0.221
H6 0.000 1.025 -1.405
H7 0.000 -1.025 -1.405

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O11.37481.37482.23992.23992.06812.0681
C21.37482.35311.18723.45261.09552.4543
C31.37482.35313.45261.18722.45431.0955
O42.23991.18723.45264.46682.02583.6415
O52.23993.45261.18724.46683.64152.0258
H62.06811.09552.45432.02583.64152.0499
H72.06812.45431.09553.64152.02582.0499

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 121.746 O1 C2 H6 113.200
O1 C3 O5 121.746 C2 O1 C3 117.695
O4 C2 H6 125.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.110      
2 C 0.208      
3 C 0.208      
4 O -0.213      
5 O -0.213      
6 H 0.060      
7 H 0.060      


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 -3.265 3.265
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.428 0.000 0.000
y 0.000 -38.706 0.000
z 0.000 0.000 -26.057
Traceless
 xyz
x 5.953 0.000 0.000
y 0.000 -12.464 0.000
z 0.000 0.000 6.510
Polar
3z2-r213.021
x2-y212.278
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.816 0.000 0.000
y 0.000 7.405 0.000
z 0.000 0.000 4.328


<r2> (average value of r2) Å2
<r2> 124.689
(<r2>)1/2 11.166

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-303.015239
Energy at 298.15K 
HF Energy-302.665435
Nuclear repulsion energy162.030710
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/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' 3129 2989 10.95 36.53 0.29 0.45
2 A' 3100 2961 34.46 134.15 0.26 0.41
3 A' 1853 1771 132.36 22.06 0.18 0.31
4 A' 1805 1725 391.66 3.36 0.42 0.59
5 A' 1422 1358 4.47 4.77 0.37 0.54
6 A' 1397 1335 2.62 5.90 0.68 0.81
7 A' 1120 1070 621.60 3.21 0.22 0.36
8 A' 1018 972 216.14 4.10 0.09 0.17
9 A' 785 750 4.54 4.93 0.53 0.69
10 A' 542 518 5.12 4.05 0.32 0.49
11 A' 258 247 9.74 1.60 0.37 0.54
12 A" 1058 1011 0.02 2.75 0.75 0.86
13 A" 1046 1000 0.01 0.21 0.75 0.86
14 A" 225 215 10.98 1.16 0.75 0.86
15 A" 84 80 36.24 0.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9420.6 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 9000.4 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/cc-pVTZ
ABC
0.74253 0.10745 0.09386

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.720 0.000
C2 0.982 -0.262 0.000
C3 -1.314 0.325 0.000
O4 2.131 0.041 0.000
O5 -1.711 -0.801 0.000
H6 0.572 -1.271 0.000
H7 -1.937 1.220 0.000

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O11.38881.37162.23602.28912.07132.0004
C21.38882.36951.18782.74681.08873.2738
C31.37162.36953.45571.19362.47041.0912
O42.23601.18783.45573.93302.03694.2347
O52.28912.74681.19363.93302.33182.0336
H62.07131.08872.47042.03692.33183.5359
H72.00043.27381.09124.23472.03363.5359

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 120.213 O1 C2 H6 112.887
O1 C3 O5 126.207 C2 O1 C3 118.272
O4 C2 H6 126.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.159      
2 C 0.215      
3 C 0.219      
4 O -0.216      
5 O -0.258      
6 H 0.091      
7 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.718 0.484 0.000 1.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.926 -5.380 0.001
y -5.380 -27.732 0.000
z 0.001 0.000 -26.425
Traceless
 xyz
x -6.847 -5.380 0.001
y -5.380 2.444 0.000
z 0.001 0.000 4.404
Polar
3z2-r28.807
x2-y2-6.194
xy-5.380
xz0.001
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.669 0.149 -0.000
y 0.149 4.603 0.000
z -0.000 0.000 2.828


<r2> (average value of r2) Å2
<r2> 111.735
(<r2>)1/2 10.570