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All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-155.175846
Energy at 298.15K-155.181551
HF Energy-154.832331
Nuclear repulsion energy106.881751
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 A1 3133 3024 23.77      
2 A1 3131 3023 5.93      
3 A1 1796 1734 2.68      
4 A1 1515 1462 0.06      
5 A1 1483 1431 1.58      
6 A1 1111 1072 15.90      
7 A1 1011 976 2.88      
8 A1 693 669 7.67      
9 A2 3227 3115 0.00      
10 A2 1184 1143 0.00      
11 A2 988 954 0.00      
12 A2 642 620 0.00      
13 B1 3241 3128 28.30      
14 B1 1123 1084 0.78      
15 B1 869 839 68.93      
16 B1 784 757 4.07      
17 B1 272 263 5.31      
18 B2 3240 3128 19.89      
19 B2 3127 3018 18.77      
20 B2 1492 1440 2.79      
21 B2 1155 1115 19.86      
22 B2 1135 1095 2.99      
23 B2 891 860 18.03      
24 B2 347 335 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 18794.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 18141.9 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
0.61766 0.21940 0.17331

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.677
C2 0.000 0.000 0.325
H3 0.000 0.936 2.243
H4 0.000 -0.936 2.243
C5 0.000 0.798 -0.954
C6 0.000 -0.798 -0.954
H7 0.923 1.300 -1.263
H8 -0.923 1.300 -1.263
H9 -0.923 -1.300 -1.263
H10 0.923 -1.300 -1.263

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C11.35181.09431.09432.74882.74883.34453.34453.34453.3445
C21.35182.13462.13461.50721.50722.25032.25032.25032.2503
H31.09432.13461.87253.19993.63703.64433.64434.26014.2601
H41.09432.13461.87253.63703.19994.26014.26013.64433.6443
C52.74881.50723.19993.63701.59601.09501.09502.31262.3126
C62.74881.50723.63703.19991.59602.31262.31261.09501.0950
H73.34452.25033.64434.26011.09502.31261.84523.18782.5995
H83.34452.25033.64434.26011.09502.31261.84522.59953.1878
H93.34452.25034.26013.64432.31261.09503.18782.59951.8452
H103.34452.25034.26013.64432.31261.09502.59953.18781.8452

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.031 C1 C2 C6 148.031
C2 C1 H3 121.178 C2 C1 H4 121.178
C2 C5 C6 58.031 C2 C5 H7 118.862
C2 C5 H8 118.862 C2 C6 C5 58.031
C2 C6 H9 118.862 C2 C6 H10 118.862
H3 C1 H4 117.644 C5 C2 C6 63.939
C5 C6 H9 117.273 C5 C6 H10 117.273
C6 C5 H7 117.273 C6 C5 H8 117.273
H7 C5 H8 114.826 H9 C6 H10 114.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability