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All results from a given calculation for C4H4O2 (2-Oxetanone, 4-methylene-)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-56.072327
Energy at 298.15K-56.076868
HF Energy-55.468813
Nuclear repulsion energy109.634811
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 MP2/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3240 3163 4.00      
2 A 3127 3052 4.58      
3 A 3124 3049 0.35      
4 A 3045 2971 5.18      
5 A 1773 1730 88.21      
6 A 1662 1623 388.55      
7 A 1483 1447 13.60      
8 A 1444 1409 4.48      
9 A 1268 1238 8.05      
10 A 1200 1171 50.57      
11 A 1107 1080 1.19      
12 A 993 969 0.60      
13 A 964 941 75.44      
14 A 904 882 95.96      
15 A 846 826 68.15      
16 A 727 710 187.64      
17 A 713 696 0.49      
18 A 702 686 82.01      
19 A 631 615 1.27      
20 A 489 477 4.28      
21 A 475 463 4.43      
22 A 386 376 0.84      
23 A 294 287 1.01      
24 A 118 115 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 15356.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 14987.6 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 MP2/CEP-121G
ABC
0.38153 0.08579 0.07101

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.333 -0.143 -0.001
H2 -2.763 -1.144 -0.001
H3 -2.999 0.721 -0.001
O4 0.039 -1.042 0.001
C5 1.105 -0.004 -0.000
O6 2.329 -0.183 -0.001
C7 0.058 1.164 0.000
H8 0.099 1.788 -0.903
H9 0.098 1.787 0.905
C10 -0.991 0.034 -0.000

Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 O6 C7 H8 H9 C10
C11.09001.09082.53633.44064.66162.72493.23363.23371.3534
H21.09001.87982.80414.03305.18203.64564.19604.19602.1286
H31.09081.87983.51224.16745.40373.08903.39833.39872.1219
O42.53632.80413.51221.48812.44572.20652.97222.97131.4899
C53.44064.03304.16741.48811.23671.56882.24552.24562.0964
O64.66165.18205.40372.44571.23672.64033.11063.11103.3268
C72.72493.64563.08902.20651.56882.64031.09911.09911.5417
H83.23364.19603.39832.97222.24553.11061.09911.80802.2537
H93.23374.19603.39872.97132.24563.11101.09911.80802.2537
C101.35342.12862.12191.48992.09643.32681.54172.25372.2537

picture of 2-Oxetanone, 4-methylene- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C10 O4 126.189 C1 C10 C7 140.416
H2 C1 H3 119.083 H2 C1 C10 120.811
H3 C1 C10 120.106 O4 C5 O6 127.443
O4 C5 C7 92.369 O4 C10 C7 93.395
C5 O4 C10 89.492 C5 C7 H8 113.463
C5 C7 H9 113.473 C5 C7 C10 84.744
O6 C5 C7 140.187 H8 C7 H9 110.668
H8 C7 C10 116.162 H9 C7 C10 116.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability