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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-192.909835
Energy at 298.15K 
HF Energy-192.707240
Nuclear repulsion energy128.112576
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/6-31G**
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 3131 3131 24.80      
2 A1 3075 3075 1.83      
3 A1 1586 1586 0.01      
4 A1 1529 1529 1.52      
5 A1 1409 1409 5.12      
6 A1 1064 1064 5.23      
7 A1 941 941 27.50      
8 A1 818 818 4.04      
9 A2 3117 3117 0.00      
10 A2 1258 1258 0.00      
11 A2 1181 1181 0.00      
12 A2 856 856 0.00      
13 B1 3191 3191 32.91      
14 B1 3117 3117 87.48      
15 B1 1217 1217 1.23      
16 B1 1164 1164 1.82      
17 B1 779 779 0.14      
18 B1 4i 4i 2.89      
19 B2 3066 3066 152.30      
20 B2 1557 1557 5.92      
21 B2 1333 1333 0.54      
22 B2 1288 1288 7.09      
23 B2 1055 1055 97.21      
24 B2 965 965 6.74      

Unscaled Zero Point Vibrational Energy (zpe) 19347.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19347.1 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/6-31G**
ABC
0.40383 0.39258 0.22440

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.073
C2 0.000 0.000 -1.075
C3 0.000 1.036 0.063
C4 0.000 -1.036 0.063
H5 0.888 0.000 -1.705
H6 -0.888 0.000 -1.705
H7 0.890 1.668 0.129
H8 -0.890 1.668 0.129
H9 -0.890 -1.668 0.129
H10 0.890 -1.668 0.129

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14791.44691.44692.91642.91642.11352.11352.11352.1135
C22.14791.53841.53841.08881.08882.24132.24132.24132.2413
C31.44691.53842.07142.23282.23281.09381.09382.84742.8474
C41.44691.53842.07142.23282.23282.84742.84741.09381.0938
H52.91641.08882.23282.23281.77582.47893.05053.05052.4789
H62.91641.08882.23282.23281.77583.05052.47892.47893.0505
H72.11352.24131.09382.84742.47893.05051.77973.78153.3366
H82.11352.24131.09382.84743.05052.47891.77973.33663.7815
H92.11352.24132.84741.09383.05052.47893.78153.33661.7797
H102.11352.24132.84741.09382.47893.05053.33663.78151.7797

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.974 O1 C3 H7 111.834
O1 C3 H8 111.834 O1 C4 C2 91.974
O1 C4 H9 111.834 O1 C4 H10 111.834
C2 C3 H7 115.718 C2 C3 H8 115.718
C2 C4 H9 115.718 C2 C4 H10 115.718
C3 O1 C4 91.419 C3 C2 C4 84.634
C3 C2 H5 115.337 C3 C2 H6 115.337
C4 C2 H5 115.337 C4 C2 H6 115.337
H5 C2 H6 109.274 H7 C3 H8 108.887
H9 C4 H10 108.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-192.909835
Energy at 298.15K 
HF Energy-192.707241
Nuclear repulsion energy128.115765
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/6-31G**
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' 3191 3191 33.02      
2 A' 3131 3131 24.85      
3 A' 3117 3117 87.22      
4 A' 3075 3075 2.01      
5 A' 1586 1586 0.01      
6 A' 1530 1530 1.52      
7 A' 1409 1409 5.12      
8 A' 1217 1217 1.23      
9 A' 1164 1164 1.82      
10 A' 1064 1064 5.23      
11 A' 942 942 27.49      
12 A' 818 818 4.03      
13 A' 779 779 0.16      
14 A' 7 7 2.89      
15 A" 3117 3117 0.13      
16 A" 3066 3066 152.15      
17 A" 1557 1557 5.92      
18 A" 1333 1333 0.54      
19 A" 1288 1288 7.07      
20 A" 1258 1258 0.01      
21 A" 1181 1181 0.00      
22 A" 1055 1055 97.20      
23 A" 965 965 6.74      
24 A" 856 856 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 19352.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19352.6 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/6-31G**
ABC
0.40384 0.39261 0.22442

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.013 -1.073 0.000
C2 -0.004 1.074 0.000
C3 -0.004 -0.063 1.036
C4 -0.004 -0.063 -1.036
H5 0.886 1.702 0.000
H6 -0.889 1.708 0.000
H7 0.880 -0.123 1.677
H8 -0.899 -0.135 1.659
H9 0.880 -0.123 -1.677
H10 -0.899 -0.135 -1.659

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14771.44681.44682.90922.92352.11362.11352.11362.1135
C22.14771.53831.53831.08881.08882.24232.24002.24232.2400
C31.44681.53832.07132.23142.23431.09371.09392.85382.8409
C41.44681.53832.07132.23142.23432.85382.84091.09371.0939
H52.90921.08882.23142.23141.77562.47873.05202.47873.0520
H62.92351.08882.23432.23431.77563.04882.47933.04882.4793
H72.11362.24231.09372.85382.47873.04881.77973.35443.7814
H82.11352.24001.09392.84093.05202.47931.77973.78143.3186
H92.11362.24232.85381.09372.47873.04883.35443.78141.7797
H102.11352.24002.84091.09393.05202.47933.78143.31861.7797

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.968 O1 C3 H7 111.848
O1 C3 H8 111.831 O1 C4 C2 91.968
O1 C4 H9 111.848 O1 C4 H10 111.831
C2 C3 H7 115.819 C2 C3 H8 115.613
C2 C4 H9 115.819 C2 C4 H10 115.613
C3 O1 C4 91.419 C3 C2 C4 84.636
C3 C2 H5 115.224 C3 C2 H6 115.463
C4 C2 H5 115.224 C4 C2 H6 115.463
H5 C2 H6 109.255 H7 C3 H8 108.886
H9 C4 H10 108.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability