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 C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

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

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-190.682395
Energy at 298.15K 
HF Energy-190.682395
Nuclear repulsion energy87.981988
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 B3LYPultrafine/aug-cc-pVDZ
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 3075 2984 31.51 241.94 0.11 0.19
2 A1 2313 2244 978.13 47.02 0.52 0.68
3 A1 1783 1730 44.28 2.76 0.59 0.74
4 A1 1466 1422 3.25 12.12 0.54 0.70
5 A1 926 899 7.08 52.32 0.17 0.28
6 B1 1025 995 23.91 1.53 0.75 0.86
7 B1 617 599 17.72 0.16 0.75 0.86
8 B1 202 196 0.57 2.14 0.75 0.86
9 B2 3148 3055 7.37 151.77 0.75 0.86
10 B2 1050 1018 2.18 0.00 0.75 0.86
11 B2 429 416 6.06 2.93 0.75 0.86
12 B2 185i 179i 15.77 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7924.0 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7689.4 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 B3LYPultrafine/aug-cc-pVDZ
ABC
9.69288 0.13780 0.13587

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.724
O4 0.000 0.000 1.904
H5 0.000 0.929 -2.465
H6 0.000 -0.929 -2.465

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32342.60583.78621.09641.0964
C21.32341.28242.46282.12012.1201
C32.60581.28241.18043.32083.3208
O43.78622.46281.18044.46634.4663
H51.09642.12013.32084.46631.8578
H61.09642.12013.32084.46631.8578

picture of Propadienal state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C1 H5 122.086
C2 C1 H6 122.086 C2 C3 O4 180.000
H5 C1 H6 115.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.677      
2 C 0.211      
3 C 0.314      
4 O -0.355      
5 H -0.424      
6 H -0.424      


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 -2.867 2.867
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.932 0.000 0.000
y 0.000 -22.780 0.000
z 0.000 0.000 -22.436
Traceless
 xyz
x -0.324 0.000 0.000
y 0.000 -0.096 0.000
z 0.000 0.000 0.420
Polar
3z2-r20.840
x2-y2-0.152
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.722 0.000 0.000
y 0.000 4.230 0.000
z 0.000 0.000 11.491


<r2> (average value of r2) Å2
<r2> 83.336
(<r2>)1/2 9.129

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-190.684043
Energy at 298.15K 
HF Energy-190.684043
Nuclear repulsion energy88.257398
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 B3LYPultrafine/aug-cc-pVDZ
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' 3170 3076 6.34 122.99 0.71 0.83
2 A' 3087 2996 29.00 186.23 0.11 0.20
3 A' 2202 2136 986.43 54.95 0.54 0.70
4 A' 1750 1698 10.14 6.01 0.19 0.33
5 A' 1469 1425 1.29 12.70 0.58 0.74
6 A' 1064 1032 21.81 3.86 0.03 0.06
7 A' 949 921 3.12 42.72 0.11 0.19
8 A' 498 483 12.13 4.77 0.75 0.86
9 A' 175 170 22.66 6.23 0.72 0.84
10 A" 1032 1001 24.00 1.83 0.75 0.86
11 A" 696 676 11.27 0.33 0.75 0.86
12 A" 271 263 1.76 2.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8181.3 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7939.1 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 B3LYPultrafine/aug-cc-pVDZ
ABC
5.01700 0.14506 0.14098

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.030 -1.507 0.000
C2 0.000 -0.661 0.000
C3 -0.348 0.601 0.000
O4 -0.881 1.646 0.000
H5 2.074 -1.173 0.000
H6 0.875 -2.590 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33272.51783.68641.09631.0941
C21.33271.30882.46942.13652.1177
C32.51781.30881.17333.00193.4165
O43.68642.46941.17334.08364.5849
H51.09632.13653.00194.08361.8566
H61.09412.11773.41654.58491.8566

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.781 C2 C1 H5 122.891
C2 C1 H6 121.209 C2 C3 O4 168.405
H5 C1 H6 115.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.580      
2 C 0.517      
3 C 0.179      
4 O -0.317      
5 H -0.502      
6 H -0.458      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.932 -1.631 0.000 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.245 -0.816 0.000
y -0.816 -23.338 0.000
z 0.000 0.000 -23.096
Traceless
 xyz
x 0.972 -0.816 0.000
y -0.816 -0.667 0.000
z 0.000 0.000 -0.305
Polar
3z2-r2-0.609
x2-y21.092
xy-0.816
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.228 -2.725 0.000
y -2.725 9.353 0.000
z 0.000 0.000 3.833


<r2> (average value of r2) Å2
<r2> 80.824
(<r2>)1/2 8.990