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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-304.466919
Energy at 298.15K-304.471747
HF Energy-303.551038
Nuclear repulsion energy217.231443
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 MP2/6-311G*
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 3318 3153 0.33      
2 A 3211 3051 0.79      
3 A 3199 3040 0.26      
4 A 3129 2974 1.46      
5 A 1952 1855 312.75      
6 A 1767 1679 253.29      
7 A 1480 1406 16.83      
8 A 1433 1362 2.77      
9 A 1288 1224 85.07      
10 A 1225 1164 2.23      
11 A 1137 1080 1.20      
12 A 1031 980 171.02      
13 A 1004 954 2.62      
14 A 990 941 1.82      
15 A 922 876 154.21      
16 A 828 787 34.74      
17 A 791 752 69.48      
18 A 741 704 0.68      
19 A 678 644 0.09      
20 A 533 506 3.20      
21 A 516 490 3.22      
22 A 446 423 4.26      
23 A 316 300 0.55      
24 A 123 117 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 16027.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 15231.4 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 MP2/6-311G*
ABC
0.40450 0.09262 0.07647

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -2.263 -0.154 -0.000
H2 -2.682 -1.152 -0.000
H3 -2.933 0.696 -0.000
O4 0.040 -0.974 0.000
C5 1.047 -0.006 -0.000
O6 2.222 -0.186 -0.000
C7 0.054 1.156 0.000
H8 0.090 1.780 -0.896
H9 0.090 1.780 0.896
C10 -0.949 0.033 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 O6 C7 H8 H9 C10
C11.08281.08212.44433.31354.48512.66223.17473.17471.3276
H21.08281.86512.72803.90194.99883.58064.13354.13352.1003
H31.08211.86513.40934.04125.22963.02233.33373.33382.0919
O42.44432.72803.40931.39722.32032.13042.89602.89601.4109
C53.31353.90194.04121.39721.18861.52862.21502.21491.9961
O64.48514.99885.22962.32031.18862.54963.03483.03483.1782
C72.66223.58063.02232.13041.52862.54961.09171.09171.5061
H83.17474.13353.33372.89602.21503.03481.09171.79112.2208
H93.17474.13353.33382.89602.21493.03481.09171.79112.2208
C101.32762.10032.09191.41091.99613.17821.50612.22082.2208

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 126.369 C1 C10 C7 139.853
H2 C1 H3 118.973 H2 C1 C10 120.891
H3 C1 C10 120.136 O4 C5 O6 127.435
O4 C5 C7 93.354 O4 C10 C7 93.778
C5 O4 C10 90.609 C5 C7 H8 114.380
C5 C7 H9 114.379 C5 C7 C10 82.258
O6 C5 C7 139.210 H8 C7 H9 110.244
H8 C7 C10 116.598 H9 C7 C10 116.597
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability