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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-303.965735
Energy at 298.15K-303.970336
HF Energy-303.367781
Nuclear repulsion energy210.090446
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/SDD
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 3290 3176 2.86      
2 A 3170 3060 0.26      
3 A 3166 3056 3.63      
4 A 3086 2979 4.38      
5 A 1798 1736 97.62      
6 A 1688 1629 397.01      
7 A 1498 1446 19.10      
8 A 1458 1407 3.10      
9 A 1270 1226 10.81      
10 A 1198 1156 53.00      
11 A 1127 1087 0.44      
12 A 1000 965 2.82      
13 A 957 924 52.55      
14 A 903 872 103.67      
15 A 846 817 69.75      
16 A 804 776 95.06      
17 A 730 704 195.18      
18 A 723 698 1.14      
19 A 635 613 1.65      
20 A 495 477 4.08      
21 A 493 476 4.38      
22 A 423 409 4.47      
23 A 296 285 0.90      
24 A 124 119 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 15587.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 15046.4 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 MP2/SDD
ABC
0.38506 0.08601 0.07129

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.339 -0.139 -0.000
H2 -2.773 -1.140 -0.000
H3 -3.006 0.724 -0.001
O4 0.033 -1.030 0.000
C5 1.097 0.006 -0.000
O6 2.315 -0.168 -0.000
C7 0.047 1.165 0.000
H8 0.084 1.791 -0.905
H9 0.084 1.791 0.905
C10 -1.000 0.038 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 O6 C7 H8 H9 C10
C11.09081.09082.53323.43914.65362.71953.22733.22751.3503
H21.09081.87882.80754.03605.17923.64244.19184.19192.1282
H31.09081.87883.50804.16515.39453.08463.39163.39202.1195
O42.53322.80753.50801.48512.43902.19482.96272.96221.4854
C53.43914.03604.16511.48511.22991.56382.24272.24272.0976
O64.65365.17925.39452.43901.22992.63043.10343.10363.3213
C72.71953.64243.08462.19481.56382.63041.10081.10081.5389
H83.22734.19183.39162.96272.24273.10341.10081.81002.2512
H93.22754.19193.39202.96222.24273.10361.10081.81002.2511
C101.35032.12822.11951.48542.09763.32131.53892.25122.2511

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 126.517 C1 C10 C7 140.443
H2 C1 H3 118.896 H2 C1 C10 120.970
H3 C1 C10 120.134 O4 C5 O6 127.627
O4 C5 C7 92.048 O4 C10 C7 93.039
C5 O4 C10 89.842 C5 C7 H8 113.498
C5 C7 H9 113.495 C5 C7 C10 85.070
O6 C5 C7 140.324 H8 C7 H9 110.596
H8 C7 C10 116.053 H9 C7 C10 116.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability