return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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 M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-303.076518
Energy at 298.15K 
HF Energy-303.076518
Nuclear repulsion energy160.562508
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 M06-2X/6-311+G(3df,2p)
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 3055 3055 59.35 109.16 0.24 0.39
2 A1 1967 1967 35.39 45.04 0.15 0.26
3 A1 1470 1470 0.23 3.05 0.45 0.62
4 A1 1182 1182 111.32 2.59 0.16 0.28
5 A1 557 557 0.96 7.33 0.22 0.36
6 A1 289 289 14.56 0.65 0.38 0.55
7 A2 1042 1042 0.00 0.75 0.75 0.86
8 A2 184 184 0.00 0.47 0.75 0.86
9 B1 1051 1051 0.19 1.36 0.75 0.86
10 B1 130 130 4.80 0.08 0.75 0.86
11 B2 3032 3032 2.14 0.70 0.75 0.86
12 B2 1886 1886 762.47 2.74 0.75 0.86
13 B2 1408 1408 11.30 4.45 0.75 0.86
14 B2 1139 1139 695.69 1.74 0.75 0.86
15 B2 724 724 50.89 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9558.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9558.0 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 M06-2X/6-311+G(3df,2p)
ABC
1.63809 0.08760 0.08315

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.379
C2 0.000 1.172 -0.320
C3 0.000 -1.172 -0.320
O4 0.000 2.218 0.226
O5 0.000 -2.218 0.226
H6 0.000 1.034 -1.410
H7 0.000 -1.034 -1.410

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O11.36451.36452.22282.22282.06652.0665
C21.36452.34421.17943.43341.09932.4611
C31.36452.34423.43341.17942.46111.0993
O42.22281.17943.43344.43512.01963.6404
O52.22283.43341.17944.43513.64042.0196
H62.06651.09932.46112.01963.64042.0684
H72.06652.46111.09933.64042.01962.0684

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 121.631 O1 C2 H6 113.585
O1 C3 O5 121.631 C2 O1 C3 118.413
O4 C2 H6 124.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.562      
2 C 0.764      
3 C 0.764      
4 O -0.661      
5 O -0.661      
6 H 0.178      
7 H 0.178      


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 -3.483 3.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.541 0.000 0.000
y 0.000 -39.331 0.000
z 0.000 0.000 -25.984
Traceless
 xyz
x 6.117 0.000 0.000
y 0.000 -13.069 0.000
z 0.000 0.000 6.952
Polar
3z2-r213.903
x2-y212.791
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.282 0.000 0.000
y 0.000 7.546 0.000
z 0.000 0.000 4.663


<r2> (average value of r2) Å2
<r2> 123.603
(<r2>)1/2 11.118

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-303.081644
Energy at 298.15K 
HF Energy-303.081644
Nuclear repulsion energy163.106112
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 M06-2X/6-311+G(3df,2p)
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' 3127 3127 6.52 33.55 0.28 0.44
2 A' 3105 3105 24.70 115.05 0.24 0.39
3 A' 1927 1927 165.07 32.70 0.14 0.24
4 A' 1875 1875 481.05 4.87 0.34 0.51
5 A' 1425 1425 2.73 3.04 0.31 0.47
6 A' 1409 1409 1.61 5.35 0.74 0.85
7 A' 1175 1175 670.22 2.49 0.16 0.28
8 A' 1059 1059 210.42 3.72 0.08 0.14
9 A' 808 808 0.61 3.66 0.44 0.61
10 A' 559 559 6.05 2.82 0.27 0.42
11 A' 272 272 11.43 1.41 0.33 0.49
12 A" 1071 1071 0.00 2.00 0.75 0.86
13 A" 1061 1061 0.10 0.21 0.75 0.86
14 A" 224 224 12.79 0.86 0.75 0.86
15 A" 81 81 40.27 0.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9589.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9589.2 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 M06-2X/6-311+G(3df,2p)
ABC
0.75214 0.10909 0.09527

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.711 0.000
C2 0.975 -0.263 0.000
C3 -1.306 0.327 0.000
O4 2.115 0.041 0.000
O5 -1.696 -0.793 0.000
H6 0.571 -1.279 0.000
H7 -1.937 1.222 0.000

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7
O11.37821.36112.21872.26662.07022.0028
C21.37822.35591.18012.72281.09293.2682
C31.36112.35593.43291.18592.47021.0945
O42.21871.18013.43293.90122.03134.2202
O52.26662.72281.18593.90122.31862.0287
H62.07021.09292.47022.03132.31863.5413
H72.00283.26821.09454.22022.02873.5413

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 120.075 O1 C2 H6 113.301
O1 C3 O5 125.587 C2 O1 C3 118.637
O4 C2 H6 126.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.544      
2 C 0.722      
3 C 0.727      
4 O -0.675      
5 O -0.649      
6 H 0.230      
7 H 0.188      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.853 0.522 0.000 1.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.309 -5.710 0.000
y -5.710 -27.764 0.000
z 0.000 0.000 -26.551
Traceless
 xyz
x -7.152 -5.710 0.000
y -5.710 2.666 0.000
z 0.000 0.000 4.486
Polar
3z2-r28.972
x2-y2-6.546
xy-5.710
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.854 0.208 0.000
y 0.208 4.930 0.000
z 0.000 0.000 3.283


<r2> (average value of r2) Å2
<r2> 110.532
(<r2>)1/2 10.513