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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-192.759853
Energy at 298.15K-192.767021
HF Energy-192.625314
Nuclear repulsion energy125.703307
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/6-31G
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 3117 3117 18.20      
2 A1 3100 3100 10.44      
3 A1 1595 1595 0.10      
4 A1 1554 1554 2.74      
5 A1 1380 1380 0.18      
6 A1 1023 1023 0.00      
7 A1 853 853 12.71      
8 A1 790 790 10.41      
9 A2 3153 3153 0.00      
10 A2 1274 1274 0.00      
11 A2 1135 1135 0.00      
12 A2 881 881 0.00      
13 B1 3180 3180 75.07      
14 B1 3148 3148 31.20      
15 B1 1229 1229 2.24      
16 B1 1120 1120 0.65      
17 B1 797 797 0.73      
18 B1 50 50 5.23      
19 B2 3093 3093 110.11      
20 B2 1572 1572 0.95      
21 B2 1329 1329 13.43      
22 B2 1310 1310 0.85      
23 B2 981 981 12.61      
24 B2 919 919 57.14      

Unscaled Zero Point Vibrational Energy (zpe) 19290.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19290.9 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/6-31G
ABC
0.38503 0.38137 0.21515

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.107
C2 0.000 0.000 -1.077
C3 0.000 1.069 0.047
C4 0.000 -1.069 0.047
H5 0.888 0.000 -1.711
H6 -0.888 0.000 -1.711
H7 0.894 1.692 0.115
H8 -0.894 1.692 0.115
H9 -0.894 -1.692 0.115
H10 0.894 -1.692 0.115

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.18411.50581.50582.95552.95552.15592.15592.15592.1559
C22.18411.55071.55071.09181.09182.25482.25482.25482.2548
C31.50581.55072.13792.24122.24121.09231.09232.90322.9032
C41.50581.55072.13792.24122.24122.90322.90321.09231.0923
H52.95551.09182.24122.24121.77672.49013.06243.06242.4901
H62.95551.09182.24122.24121.77673.06242.49012.49013.0624
H72.15592.25481.09232.90322.49013.06241.78873.82813.3845
H82.15592.25481.09232.90323.06242.49011.78873.38453.8281
H92.15592.25482.90321.09233.06242.49013.82813.38451.7887
H102.15592.25482.90321.09232.49013.06243.38453.82811.7887

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.201 O1 C3 H7 111.158
O1 C3 H8 111.158 O1 C4 C2 91.201
O1 C4 H9 111.158 O1 C4 H10 111.158
C2 C3 H7 116.025 C2 C3 H8 116.025
C2 C4 H9 116.025 C2 C4 H10 116.025
C3 O1 C4 90.449 C3 C2 C4 87.150
C3 C2 H5 114.909 C3 C2 H6 114.909
C4 C2 H5 114.909 C4 C2 H6 114.909
H5 C2 H6 108.908 H7 C3 H8 109.928
H9 C4 H10 109.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-192.759853
Energy at 298.15K-192.767023
HF Energy-192.625306
Nuclear repulsion energy125.700851
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/6-31G
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' 3179 3179 75.85      
2 A' 3147 3147 30.40      
3 A' 3117 3117 18.02      
4 A' 3100 3100 10.66      
5 A' 1595 1595 0.10      
6 A' 1554 1554 2.73      
7 A' 1381 1381 0.18      
8 A' 1229 1229 2.24      
9 A' 1120 1120 0.65      
10 A' 1023 1023 0.00      
11 A' 853 853 12.66      
12 A' 797 797 0.86      
13 A' 790 790 10.32      
14 A' 51 51 5.23      
15 A" 3153 3153 0.00      
16 A" 3093 3093 110.07      
17 A" 1572 1572 0.94      
18 A" 1329 1329 13.48      
19 A" 1310 1310 0.79      
20 A" 1275 1275 0.00      
21 A" 1135 1135 0.00      
22 A" 981 981 12.30      
23 A" 918 918 57.40      
24 A" 881 881 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 19290.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19290.9 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/6-31G
ABC
0.38505 0.38134 0.21514

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.003 -1.108 0.000
C2 -0.001 1.077 0.000
C3 -0.001 -0.047 1.069
C4 -0.001 -0.047 -1.069
H5 0.888 1.711 0.000
H6 -0.889 1.712 0.000
H7 0.892 -0.114 1.694
H8 -0.896 -0.117 1.690
H9 0.892 -0.114 -1.694
H10 -0.896 -0.117 -1.690

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.18421.50601.50602.95432.95722.15602.15602.15602.1560
C22.18421.55061.55061.09191.09192.25502.25452.25502.2545
C31.50601.55062.13782.24102.24141.09231.09232.90472.9017
C41.50601.55062.13782.24102.24142.90472.90171.09231.0923
H52.95431.09192.24102.24101.77652.49033.06282.49033.0628
H62.95721.09192.24142.24141.77653.06202.49013.06202.4901
H72.15602.25501.09232.90472.49033.06201.78863.38853.8281
H82.15602.25451.09232.90173.06282.49011.78863.82813.3805
H92.15602.25502.90471.09232.49033.06203.38853.82811.7886
H102.15602.25452.90171.09233.06282.49013.82813.38051.7886

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.205 O1 C3 H7 111.155
O1 C3 H8 111.149 O1 C4 C2 91.205
O1 C4 H9 111.155 O1 C4 H10 111.149
C2 C3 H7 116.057 C2 C3 H8 116.009
C2 C4 H9 116.057 C2 C4 H10 116.009
C3 O1 C4 90.431 C3 C2 C4 87.159
C3 C2 H5 114.904 C3 C2 H6 114.930
C4 C2 H5 114.904 C4 C2 H6 114.930
H5 C2 H6 108.877 H7 C3 H8 109.922
H9 C4 H10 109.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability