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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-192.952635
Energy at 298.15K-192.959812
HF Energy-192.716143
Nuclear repulsion energy128.284126
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(2df,p)
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 3122 3122 23.13      
2 A1 3060 3060 1.31      
3 A1 1565 1565 0.00      
4 A1 1510 1510 1.66      
5 A1 1396 1396 3.55      
6 A1 1063 1063 5.20      
7 A1 942 942 25.94      
8 A1 821 821 4.52      
9 A2 3100 3100 0.00      
10 A2 1252 1252 0.00      
11 A2 1179 1179 0.00      
12 A2 843 843 0.00      
13 B1 3181 3181 26.21      
14 B1 3099 3099 74.97      
15 B1 1210 1210 0.44      
16 B1 1161 1161 2.20      
17 B1 770 770 0.18      
18 B1 30 30 2.81      
19 B2 3051 3051 143.22      
20 B2 1536 1536 3.78      
21 B2 1326 1326 0.06      
22 B2 1273 1273 5.49      
23 B2 1054 1054 93.21      
24 B2 960 960 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 19251.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19251.6 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=FULL/6-31G(2df,p)
ABC
0.40479 0.39362 0.22504

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.069
C2 0.000 0.000 -1.075
C3 0.000 1.034 0.065
C4 0.000 -1.034 0.065
H5 0.888 0.000 -1.704
H6 -0.888 0.000 -1.704
H7 0.890 1.667 0.132
H8 -0.890 1.667 0.132
H9 -0.890 -1.667 0.132
H10 0.890 -1.667 0.132

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14451.44171.44172.91202.91202.10892.10892.10892.1089
C22.14451.53911.53911.08811.08812.24232.24232.24232.2423
C31.44171.53912.06822.23302.23301.09391.09392.84442.8444
C41.44171.53912.06822.23302.23302.84442.84441.09391.0939
H52.91201.08812.23302.23301.77592.47993.05143.05142.4799
H62.91201.08812.23302.23301.77593.05142.47992.47993.0514
H72.10892.24231.09392.84442.47993.05141.77993.77873.3333
H82.10892.24231.09392.84443.05142.47991.77993.33333.7787
H92.10892.24232.84441.09393.05142.47993.77873.33331.7799
H102.10892.24232.84441.09392.47993.05143.33333.77871.7799

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.956 O1 C3 H7 111.821
O1 C3 H8 111.821 O1 C4 C2 91.956
O1 C4 H9 111.821 O1 C4 H10 111.821
C2 C3 H7 115.739 C2 C3 H8 115.739
C2 C4 H9 115.739 C2 C4 H10 115.739
C3 O1 C4 91.663 C3 C2 C4 84.426
C3 C2 H5 115.343 C3 C2 H6 115.343
C4 C2 H5 115.343 C4 C2 H6 115.343
H5 C2 H6 109.391 H7 C3 H8 108.885
H9 C4 H10 108.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-192.952635
Energy at 298.15K-192.959813
HF Energy-192.716143
Nuclear repulsion energy128.285390
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(2df,p)
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' 3181 3181 26.28      
2 A' 3122 3122 23.15      
3 A' 3099 3099 74.92      
4 A' 3060 3060 1.31      
5 A' 1565 1565 0.00      
6 A' 1510 1510 1.66      
7 A' 1396 1396 3.55      
8 A' 1210 1210 0.44      
9 A' 1160 1160 2.20      
10 A' 1064 1064 5.20      
11 A' 942 942 25.94      
12 A' 821 821 4.51      
13 A' 770 770 0.18      
14 A' 30 30 2.81      
15 A" 3100 3100 0.00      
16 A" 3051 3051 143.22      
17 A" 1536 1536 3.78      
18 A" 1326 1326 0.06      
19 A" 1274 1274 5.48      
20 A" 1252 1252 0.00      
21 A" 1179 1179 0.00      
22 A" 1055 1055 93.21      
23 A" 960 960 6.36      
24 A" 843 843 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 19251.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19251.8 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(2df,p)
ABC
0.40477 0.39366 0.22505

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.000 -1.069 0.000
C2 0.000 1.075 0.000
C3 0.000 -0.065 1.034
C4 0.000 -0.065 -1.034
H5 0.888 1.704 0.000
H6 -0.888 1.704 0.000
H7 0.890 -0.132 1.666
H8 -0.890 -0.132 1.667
H9 0.890 -0.132 -1.666
H10 -0.890 -0.132 -1.667

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14441.44171.44172.91232.91172.10902.10902.10902.1090
C22.14441.53911.53911.08811.08812.24222.24232.24222.2423
C31.44171.53912.06832.23322.23301.09391.09392.84432.8447
C41.44171.53912.06832.23322.23302.84432.84471.09391.0939
H52.91231.08812.23322.23321.77572.48003.05132.48003.0513
H62.91171.08812.23302.23301.77573.05142.47993.05142.4799
H72.10902.24221.09392.84432.48003.05141.77993.33283.7788
H82.10902.24231.09392.84473.05132.47991.77993.77883.3340
H92.10902.24222.84431.09392.48003.05143.33283.77881.7799
H102.10902.24232.84471.09393.05132.47993.77883.33401.7799

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.951 O1 C3 H7 111.826
O1 C3 H8 111.825 O1 C4 C2 91.951
O1 C4 H9 111.826 O1 C4 H10 111.825
C2 C3 H7 115.732 C2 C3 H8 115.742
C2 C4 H9 115.732 C2 C4 H10 115.742
C3 O1 C4 91.668 C3 C2 C4 84.431
C3 C2 H5 115.355 C3 C2 H6 115.342
C4 C2 H5 115.355 C4 C2 H6 115.342
H5 C2 H6 109.371 H7 C3 H8 108.885
H9 C4 H10 108.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability