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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*
 hartrees
Energy at 0K-192.960807
Energy at 298.15K 
HF Energy-192.740511
Nuclear repulsion energy128.155822
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/6-311G*
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 3106 3106 31.16      
2 A1 3061 3061 3.02      
3 A1 1580 1580 0.03      
4 A1 1527 1527 4.32      
5 A1 1407 1407 2.54      
6 A1 1060 1060 5.96      
7 A1 937 937 31.78      
8 A1 823 823 4.51      
9 A2 3102 3102 0.00      
10 A2 1262 1262 0.00      
11 A2 1185 1185 0.00      
12 A2 858 858 0.00      
13 B1 3164 3164 48.62      
14 B1 3099 3099 86.32      
15 B1 1219 1219 0.61      
16 B1 1171 1171 2.75      
17 B1 780 780 0.11      
18 B1 68 68 2.81      
19 B2 3052 3052 167.88      
20 B2 1552 1552 1.96      
21 B2 1336 1336 0.59      
22 B2 1285 1285 11.99      
23 B2 1045 1045 96.28      
24 B2 961 961 6.22      

Unscaled Zero Point Vibrational Energy (zpe) 19320.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19320.0 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/6-311G*
ABC
0.40445 0.39236 0.22463

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.072
C2 0.000 0.000 -1.076
C3 0.000 1.035 0.063
C4 0.000 -1.035 0.063
H5 0.889 0.000 -1.705
H6 -0.889 0.000 -1.705
H7 0.892 1.664 0.132
H8 -0.892 1.664 0.132
H9 -0.892 -1.664 0.132
H10 0.892 -1.664 0.132

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14821.44561.44562.91602.91602.10882.10882.10882.1088
C22.14821.53931.53931.08911.08912.24152.24152.24152.2415
C31.44561.53932.07042.23352.23351.09331.09332.84352.8435
C41.44561.53932.07042.23352.23352.84352.84351.09331.0933
H52.91601.08912.23352.23351.77822.47893.05233.05232.4789
H62.91601.08912.23352.23351.77823.05232.47892.47893.0523
H72.10882.24151.09332.84352.47893.05231.78353.77583.3280
H82.10882.24151.09332.84353.05232.47891.78353.32803.7758
H92.10882.24152.84351.09333.05232.47893.77583.32801.7835
H102.10882.24152.84351.09332.47893.05233.32803.77581.7835

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 92.003 O1 C3 H7 111.571
O1 C3 H8 111.571 O1 C4 C2 92.003
O1 C4 H9 111.571 O1 C4 H10 111.571
C2 C3 H7 115.700 C2 C3 H8 115.700
C2 C4 H9 115.700 C2 C4 H10 115.700
C3 O1 C4 91.470 C3 C2 C4 84.525
C3 C2 H5 115.305 C3 C2 H6 115.305
C4 C2 H5 115.305 C4 C2 H6 115.305
H5 C2 H6 109.442 H7 C3 H8 109.296
H9 C4 H10 109.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-192.960807
Energy at 298.15K 
HF Energy-192.740511
Nuclear repulsion energy128.157472
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/6-311G*
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' 3164 3164 48.79      
2 A' 3106 3106 31.18      
3 A' 3099 3099 86.17      
4 A' 3061 3061 3.03      
5 A' 1581 1581 0.03      
6 A' 1527 1527 4.33      
7 A' 1407 1407 2.54      
8 A' 1219 1219 0.62      
9 A' 1171 1171 2.75      
10 A' 1060 1060 5.94      
11 A' 937 937 31.80      
12 A' 823 823 4.50      
13 A' 780 780 0.11      
14 A' 68 68 2.81      
15 A" 3102 3102 0.00      
16 A" 3052 3052 167.88      
17 A" 1553 1553 1.96      
18 A" 1336 1336 0.59      
19 A" 1286 1286 11.99      
20 A" 1262 1262 0.00      
21 A" 1185 1185 0.00      
22 A" 1045 1045 96.25      
23 A" 962 962 6.25      
24 A" 858 858 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 19320.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19320.2 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 B2PLYP=FULLultrafine/6-311G*
ABC
0.40445 0.39238 0.22463

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.001 -1.072 0.000
C2 0.000 1.076 0.000
C3 0.000 -0.063 1.035
C4 0.000 -0.063 -1.035
H5 0.889 1.705 0.000
H6 -0.889 1.705 0.000
H7 0.893 -0.133 1.663
H8 -0.891 -0.132 1.665
H9 0.893 -0.133 -1.663
H10 -0.891 -0.132 -1.665

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14811.44561.44562.91672.91542.10892.10892.10892.1089
C22.14811.53921.53921.08911.08912.24132.24152.24132.2415
C31.44561.53922.07042.23372.23341.09331.09332.84302.8441
C41.44561.53922.07042.23372.23342.84302.84411.09331.0933
H52.91671.08912.23372.23371.77802.47903.05212.47903.0521
H62.91541.08912.23342.23341.77803.05232.47883.05232.4788
H72.10892.24131.09332.84302.47903.05231.78343.32663.7758
H82.10892.24151.09332.84413.05212.47881.78343.77583.3296
H92.10892.24132.84301.09332.47903.05233.32663.77581.7834
H102.10892.24152.84411.09333.05212.47883.77583.32961.7834

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 92.000 O1 C3 H7 111.579
O1 C3 H8 111.577 O1 C4 C2 92.000
O1 C4 H9 111.579 O1 C4 H10 111.577
C2 C3 H7 115.687 C2 C3 H8 115.706
C2 C4 H9 115.687 C2 C4 H10 115.706
C3 O1 C4 91.470 C3 C2 C4 84.530
C3 C2 H5 115.324 C3 C2 H6 115.297
C4 C2 H5 115.324 C4 C2 H6 115.297
H5 C2 H6 109.423 H7 C3 H8 109.293
H9 C4 H10 109.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability