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: B2PLYP/6-31+G**

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 B2PLYP/6-31+G**
 hartrees
Energy at 0K-190.480947
Energy at 298.15K 
HF Energy-190.287973
Nuclear repulsion energy87.870082
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/6-31+G**
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 3127 2978 29.88 213.01 0.13 0.23
2 A1 2304 2195 871.63 51.96 0.47 0.64
3 A1 1775 1690 33.94 5.20 0.75 0.86
4 A1 1505 1434 5.68 14.25 0.63 0.77
5 A1 923 879 6.33 52.75 0.21 0.34
6 B1 1023 974 26.07 1.73 0.75 0.86
7 B1 656 625 23.80 0.65 0.75 0.86
8 B1 233 222 0.46 2.11 0.75 0.86
9 B2 3203 3050 8.61 144.11 0.75 0.86
10 B2 1079 1028 2.09 0.18 0.75 0.86
11 B2 440 419 11.79 2.03 0.75 0.86
12 B2 100i 95i 21.76 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8083.5 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7698.7 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/6-31+G**
ABC
9.81510 0.13745 0.13555

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.884
C2 0.000 0.000 -0.561
C3 0.000 0.000 0.720
O4 0.000 0.000 1.909
H5 0.000 0.923 -2.461
H6 0.000 -0.923 -2.461

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32362.60423.79301.08871.0887
C21.32361.28062.46942.11312.1131
C32.60421.28061.18883.31263.3126
O43.79302.46941.18884.46674.4667
H51.08872.11313.31264.46671.8462
H61.08872.11313.31264.46671.8462

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 122.018
C2 C1 H6 122.018 C2 C3 O4 180.000
H5 C1 H6 115.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.148      
2 C 0.620      
3 C -0.284      
4 O -0.513      
5 H 0.163      
6 H 0.163      


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 -2.936 2.936
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.091 0.000 0.000
y 0.000 -22.904 0.000
z 0.000 0.000 -22.522
Traceless
 xyz
x -0.379 0.000 0.000
y 0.000 -0.097 0.000
z 0.000 0.000 0.476
Polar
3z2-r20.952
x2-y2-0.187
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.726 0.000 0.000
y 0.000 3.338 0.000
z 0.000 0.000 11.388


<r2> (average value of r2) Å2
<r2> 83.522
(<r2>)1/2 9.139

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP/6-31+G**
 hartrees
Energy at 0K-190.482388
Energy at 298.15K 
HF Energy-190.287168
Nuclear repulsion energy88.130220
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/6-31+G**
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' 3228 3075 6.12 113.51 0.69 0.82
2 A' 3140 2990 25.86 153.75 0.16 0.27
3 A' 2178 2074 872.38 61.61 0.53 0.69
4 A' 1737 1655 9.23 5.13 0.27 0.43
5 A' 1509 1438 1.28 16.17 0.64 0.78
6 A' 1087 1035 22.75 6.59 0.08 0.15
7 A' 950 905 2.64 47.24 0.11 0.20
8 A' 489 466 10.29 6.77 0.56 0.72
9 A' 179 170 23.96 8.11 0.71 0.83
10 A" 1027 978 27.55 2.17 0.75 0.86
11 A" 700 667 11.39 1.77 0.75 0.86
12 A" 276 262 3.02 3.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8249.9 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7857.2 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 B2PLYP/6-31+G**
ABC
4.67661 0.14568 0.14127

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.081 -1.464 0.000
C2 0.000 -0.678 0.000
C3 -0.361 0.584 0.000
O4 -0.925 1.621 0.000
H5 2.098 -1.077 0.000
H6 0.983 -2.545 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33602.50423.67971.08871.0859
C21.33601.31272.47862.13602.1098
C32.50421.31271.18082.96763.4054
O43.67972.47861.18084.05254.5824
H51.08872.13602.96764.05251.8438
H61.08592.10983.40544.58241.8438

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 141.964 C2 C1 H5 123.188
C2 C1 H6 120.839 C2 C3 O4 167.406
H5 C1 H6 115.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.180      
2 C 0.012      
3 C 0.221      
4 O -0.371      
5 H 0.157      
6 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.146 -1.468 0.000 2.600
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.223 -0.969 -0.003
y -0.969 -23.694 0.009
z -0.003 0.009 -23.258
Traceless
 xyz
x 1.252 -0.969 -0.003
y -0.969 -0.953 0.009
z -0.003 0.009 -0.299
Polar
3z2-r2-0.599
x2-y21.470
xy-0.969
xz-0.003
yz0.009


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.975 -2.971 0.000
y -2.971 9.055 -0.003
z 0.000 -0.003 3.123


<r2> (average value of r2) Å2
<r2> 80.731
(<r2>)1/2 8.985