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All results from a given calculation for C3H6O (Acetone enol)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-193.068552
Energy at 298.15K 
HF Energy-192.801333
Nuclear repulsion energy120.699004
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=FULLultrafine/6-311+G(3df,2p)
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' 3836 3836 36.92      
2 A' 3270 3270 6.73      
3 A' 3169 3169 3.33      
4 A' 3161 3161 12.72      
5 A' 3059 3059 15.61      
6 A' 1718 1718 150.97      
7 A' 1506 1506 10.20      
8 A' 1465 1465 1.73      
9 A' 1424 1424 30.77      
10 A' 1364 1364 21.84      
11 A' 1207 1207 137.57      
12 A' 1029 1029 35.54      
13 A' 987 987 15.16      
14 A' 868 868 6.24      
15 A' 482 482 17.91      
16 A' 411 411 1.59      
17 A" 3116 3116 9.72      
18 A" 1490 1490 7.89      
19 A" 1078 1078 0.00      
20 A" 821 821 68.90      
21 A" 732 732 0.22      
22 A" 506 506 1.40      
23 A" 437 437 99.62      
24 A" 188 188 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 18661.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18661.5 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=FULLultrafine/6-311+G(3df,2p)
ABC
0.33900 0.30447 0.16529

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.927 -1.071 0.000
C2 0.000 0.096 0.000
C3 0.369 1.377 0.000
O4 -1.302 -0.320 0.000
H5 1.962 -0.744 0.000
H6 0.750 -1.691 0.878
H7 0.750 -1.691 -0.878
H8 1.412 1.643 0.000
H9 -0.356 2.179 0.000
H10 -1.883 0.447 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C11.49082.51142.35261.08531.08951.08952.75753.49463.1939
C21.49081.33341.36672.13472.12812.12812.09492.11331.9150
C32.51141.33342.38162.65333.21463.21461.07671.08102.4363
O42.35261.36672.38163.29172.61982.61983.34972.67190.9617
H51.08532.13472.65333.29171.77131.77132.45013.73114.0252
H61.08952.12813.21462.61981.77131.75593.51154.12033.5035
H71.08952.12813.21462.61981.77131.75593.51154.12033.5035
H82.75752.09491.07673.34972.45013.51153.51151.84783.5054
H93.49462.11331.08102.67193.73114.12034.12031.84782.3090
H103.19391.91502.43630.96174.02523.50353.50353.50542.3090

picture of Acetone enol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 125.464 C1 C2 O4 110.759
C2 C1 H5 110.938 C2 C1 H6 110.153
C2 C1 H7 110.153 C2 C3 H8 120.368
C2 C3 H9 121.814 C2 O4 H10 109.432
C3 C2 O4 123.777 H5 C1 H6 109.070
H5 C1 H7 109.070 H6 C1 H7 107.375
H8 C3 H9 117.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability