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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-189.729934
Energy at 298.15K-189.737188
HF Energy-189.529225
Nuclear repulsion energy125.177542
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3430 3049 0.56      
2 A1 3359 2986 0.08      
3 A1 1725 1533 0.22      
4 A1 1688 1501 0.02      
5 A1 1508 1341 1.67      
6 A1 1149 1021 0.00      
7 A1 1035 920 0.10      
8 A1 880 782 0.13      
9 A2 3473 3087 0.00      
10 A2 1353 1203 0.00      
11 A2 1214 1079 0.00      
12 A2 904 804 0.00      
13 B1 3560 3165 1.15      
14 B1 3475 3089 17.78      
15 B1 1318 1172 0.09      
16 B1 1188 1056 7.20      
17 B1 827 735 0.15      
18 B1 112 100 2.68      
19 B2 3356 2983 16.73      
20 B2 1704 1514 7.08      
21 B2 1431 1272 0.40      
22 B2 1412 1255 2.71      
23 B2 1206 1072 12.38      
24 B2 1068 950 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 21187.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18833.2 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=FULL/STO-3G
ABC
0.38535 0.37503 0.21392

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.108
C2 0.000 0.000 -1.094
C3 0.000 1.062 0.059
C4 0.000 -1.062 0.059
H5 0.904 0.000 -1.727
H6 -0.904 0.000 -1.727
H7 0.905 1.708 0.111
H8 -0.905 1.708 0.111
H9 -0.905 -1.708 0.111
H10 0.905 -1.708 0.111

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.20241.49271.49272.97602.97602.17512.17512.17512.1751
C22.20241.56711.56711.10341.10342.27722.27722.27722.2772
C31.49271.56712.12302.26572.26571.11311.11312.91382.9138
C41.49271.56712.12302.26572.26572.91382.91381.11311.1131
H52.97601.10342.26572.26571.80722.50863.09253.09252.5086
H62.97601.10342.26572.26571.80723.09252.50862.50863.0925
H72.17512.27721.11312.91382.50863.09251.80973.86533.4155
H82.17512.27721.11312.91383.09252.50861.80973.41553.8653
H92.17512.27722.91381.11313.09252.50863.86533.41551.8097
H102.17512.27722.91381.11312.50863.09253.41553.86531.8097

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 92.036 O1 C3 H7 112.350
O1 C3 H8 112.350 O1 C4 C2 92.036
O1 C4 H9 112.350 O1 C4 H10 112.350
C2 C3 H7 115.299 C2 C3 H8 115.299
C2 C4 H9 115.299 C2 C4 H10 115.299
C3 O1 C4 90.653 C3 C2 C4 85.275
C3 C2 H5 114.971 C3 C2 H6 114.971
C4 C2 H5 114.971 C4 C2 H6 114.971
H5 C2 H6 109.959 H7 C3 H8 108.759
H9 C4 H10 108.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-189.729934
Energy at 298.15K-189.737188
HF Energy-189.529203
Nuclear repulsion energy125.170501
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3560 3164 1.15      
2 A' 3475 3089 17.76      
3 A' 3430 3049 0.56      
4 A' 3359 2986 0.08      
5 A' 1725 1533 0.22      
6 A' 1688 1501 0.02      
7 A' 1508 1341 1.66      
8 A' 1318 1172 0.09      
9 A' 1188 1056 7.19      
10 A' 1149 1021 0.00      
11 A' 1035 920 0.10      
12 A' 880 782 0.13      
13 A' 827 735 0.15      
14 A' 113 100 2.68      
15 A" 3473 3087 0.00      
16 A" 3356 2983 16.70      
17 A" 1704 1514 7.08      
18 A" 1431 1272 0.39      
19 A" 1412 1255 2.71      
20 A" 1353 1203 0.00      
21 A" 1214 1079 0.00      
22 A" 1205 1071 12.35      
23 A" 1068 950 2.02      
24 A" 904 804 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 21186.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18832.7 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=FULL/STO-3G
ABC
0.38530 0.37499 0.21389

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.000 -1.109 0.000
C2 0.000 1.094 0.000
C3 0.000 -0.059 1.062
C4 0.000 -0.059 -1.062
H5 0.904 1.727 0.000
H6 -0.904 1.727 0.000
H7 0.905 -0.110 1.708
H8 -0.905 -0.111 1.708
H9 0.905 -0.110 -1.708
H10 -0.905 -0.111 -1.708

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.20251.49291.49292.97632.97622.17522.17522.17522.1752
C22.20251.56711.56711.10341.10342.27722.27732.27722.2773
C31.49291.56712.12322.26572.26571.11311.11312.91392.9140
C41.49291.56712.12322.26572.26572.91392.91401.11311.1131
H52.97631.10342.26572.26571.80712.50863.09262.50863.0926
H62.97621.10342.26572.26571.80713.09252.50883.09252.5088
H72.17522.27721.11312.91392.50863.09251.80973.41543.8654
H82.17522.27731.11312.91403.09262.50881.80973.86543.4157
H92.17522.27722.91391.11312.50863.09253.41543.86541.8097
H102.17522.27732.91401.11313.09262.50883.86543.41571.8097

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 92.035 O1 C3 H7 112.350
O1 C3 H8 112.343 O1 C4 C2 92.035
O1 C4 H9 112.350 O1 C4 H10 112.343
C2 C3 H7 115.295 C2 C3 H8 115.307
C2 C4 H9 115.295 C2 C4 H10 115.307
C3 O1 C4 90.646 C3 C2 C4 85.284
C3 C2 H5 114.973 C3 C2 H6 114.971
C4 C2 H5 114.973 C4 C2 H6 114.971
H5 C2 H6 109.951 H7 C3 H8 108.763
H9 C4 H10 108.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability