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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-192.960799
Energy at 298.15K-192.968051
HF Energy-192.740503
Nuclear repulsion energy128.155782
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=FULL/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 3062 3062 3.04      
3 A1 1580 1580 0.03      
4 A1 1526 1526 4.30      
5 A1 1407 1407 2.54      
6 A1 1060 1060 5.96      
7 A1 937 937 31.79      
8 A1 822 822 4.51      
9 A2 3102 3102 0.00      
10 A2 1262 1262 0.00      
11 A2 1184 1184 0.00      
12 A2 857 857 0.00      
13 B1 3164 3164 48.87      
14 B1 3100 3100 86.12      
15 B1 1219 1219 0.62      
16 B1 1170 1170 2.74      
17 B1 779 779 0.11      
18 B1 64 64 2.81      
19 B2 3052 3052 167.87      
20 B2 1552 1552 1.97      
21 B2 1336 1336 0.63      
22 B2 1286 1286 11.97      
23 B2 1045 1045 96.18      
24 B2 961 961 6.29      

Unscaled Zero Point Vibrational Energy (zpe) 19317.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19317.0 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=FULL/6-311G*
ABC
0.40445 0.39235 0.22463

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/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
O12.14821.44561.44562.91612.91612.10882.10882.10882.1088
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
H52.91611.08912.23352.23351.77822.47893.05233.05232.4789
H62.91611.08912.23352.23351.77823.05232.47892.47893.0523
H72.10882.24151.09332.84352.47893.05231.78353.77573.3280
H82.10882.24151.09332.84353.05232.47891.78353.32803.7757
H92.10882.24152.84351.09333.05232.47893.77573.32801.7835
H102.10882.24152.84351.09332.47893.05233.32803.77571.7835

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 115.699 C2 C3 H8 115.699
C2 C4 H9 115.699 C2 C4 H10 115.699
C3 O1 C4 91.468 C3 C2 C4 84.525
C3 C2 H5 115.306 C3 C2 H6 115.306
C4 C2 H5 115.306 C4 C2 H6 115.306
H5 C2 H6 109.439 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=FULL/6-311G*
 hartrees
Energy at 0K-192.960799
Energy at 298.15K-192.968051
HF Energy-192.740505
Nuclear repulsion energy128.158650
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=FULL/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' 3163 3163 49.05      
2 A' 3106 3106 31.18      
3 A' 3100 3100 85.99      
4 A' 3062 3062 3.05      
5 A' 1580 1580 0.03      
6 A' 1527 1527 4.30      
7 A' 1407 1407 2.54      
8 A' 1219 1219 0.62      
9 A' 1170 1170 2.75      
10 A' 1060 1060 5.97      
11 A' 937 937 31.79      
12 A' 823 823 4.50      
13 A' 779 779 0.12      
14 A' 64 64 2.81      
15 A" 3102 3102 0.00      
16 A" 3052 3052 167.90      
17 A" 1552 1552 1.97      
18 A" 1336 1336 0.63      
19 A" 1286 1286 11.97      
20 A" 1262 1262 0.00      
21 A" 1184 1184 0.00      
22 A" 1045 1045 96.20      
23 A" 961 961 6.30      
24 A" 857 857 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 19317.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19317.1 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=FULL/6-311G*
ABC
0.40447 0.39238 0.22464

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 -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 0.892 -0.132 1.664
H8 -0.892 -0.132 1.664
H9 0.892 -0.132 -1.664
H10 -0.892 -0.132 -1.664

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14811.44551.44552.91622.91612.10882.10892.10882.1089
C22.14811.53921.53921.08921.08922.24152.24142.24152.2414
C31.44551.53922.07032.23362.23361.09331.09332.84352.8435
C41.44551.53922.07032.23362.23362.84352.84351.09331.0933
H52.91621.08922.23362.23361.77802.47913.05222.47913.0522
H62.91611.08922.23362.23361.77803.05232.47883.05232.4788
H72.10882.24151.09332.84352.47913.05231.78353.32803.7757
H82.10892.24141.09332.84353.05222.47881.78353.77573.3279
H92.10882.24152.84351.09332.47913.05233.32803.77571.7835
H102.10892.24142.84351.09333.05222.47883.77573.32791.7835

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 92.002 O1 C3 H7 111.571
O1 C3 H8 111.577 O1 C4 C2 92.002
O1 C4 H9 111.571 O1 C4 H10 111.577
C2 C3 H7 115.704 C2 C3 H8 115.692
C2 C4 H9 115.704 C2 C4 H10 115.692
C3 O1 C4 91.469 C3 C2 C4 84.527
C3 C2 H5 115.315 C3 C2 H6 115.310
C4 C2 H5 115.315 C4 C2 H6 115.310
H5 C2 H6 109.419 H7 C3 H8 109.294
H9 C4 H10 109.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability