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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-192.576498
Energy at 298.15K 
HF Energy-191.933361
Nuclear repulsion energy127.196779
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 MP2=FULL/aug-cc-pVDZ
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 3128 3032 22.86      
2 A1 3083 2988 0.13      
3 A1 1538 1490 0.02      
4 A1 1486 1441 3.42      
5 A1 1358 1316 1.31      
6 A1 1050 1017 2.43      
7 A1 919 890 35.47      
8 A1 796 771 6.19      
9 A2 3143 3046 0.00      
10 A2 1235 1197 0.00      
11 A2 1153 1118 0.00      
12 A2 830 804 0.00      
13 B1 3201 3102 28.49      
14 B1 3140 3044 50.84      
15 B1 1192 1155 0.16      
16 B1 1132 1097 1.88      
17 B1 761 737 0.12      
18 B1 101i 98i 4.38      
19 B2 3077 2983 134.68      
20 B2 1510 1464 0.92      
21 B2 1299 1259 0.47      
22 B2 1244 1206 6.38      
23 B2 1025 994 78.13      
24 B2 959 930 15.23      

Unscaled Zero Point Vibrational Energy (zpe) 19078.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 18490.7 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 MP2=FULL/aug-cc-pVDZ
ABC
0.39800 0.38716 0.22147

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.083
C2 0.000 0.000 -1.080
C3 0.000 1.044 0.059
C4 0.000 -1.044 0.059
H5 0.897 0.000 -1.710
H6 -0.897 0.000 -1.710
H7 0.900 1.673 0.133
H8 -0.900 1.673 0.133
H9 -0.900 -1.673 0.133
H10 0.900 -1.673 0.133

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.16261.46261.46262.93352.93352.12422.12422.12422.1242
C22.16261.54501.54501.09661.09662.25442.25442.25442.2544
C31.46261.54502.08872.24162.24161.10081.10082.86402.8640
C41.46261.54502.08872.24162.24162.86402.86401.10081.1008
H52.93351.09662.24162.24161.79472.48973.07083.07082.4897
H62.93351.09662.24162.24161.79473.07082.48972.48973.0708
H72.12422.25441.10082.86402.48973.07081.80043.80043.3469
H82.12422.25441.10082.86403.07082.48971.80043.34693.8004
H92.12422.25442.86401.10083.07082.48973.80043.34691.8004
H102.12422.25442.86401.10082.48973.07083.34693.80041.8004

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.907 O1 C3 H7 111.141
O1 C3 H8 111.141 O1 C4 C2 91.907
O1 C4 H9 111.141 O1 C4 H10 111.141
C2 C3 H7 115.865 C2 C3 H8 115.865
C2 C4 H9 115.865 C2 C4 H10 115.865
C3 O1 C4 91.128 C3 C2 C4 85.057
C3 C2 H5 115.060 C3 C2 H6 115.060
C4 C2 H5 115.060 C4 C2 H6 115.060
H5 C2 H6 109.834 H7 C3 H8 109.726
H9 C4 H10 109.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-192.576797
Energy at 298.15K-192.584135
HF Energy-191.932659
Nuclear repulsion energy127.460326
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 MP2=FULL/aug-cc-pVDZ
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' 3199 3101 30.16      
2 A' 3150 3053 32.07      
3 A' 3123 3027 23.24      
4 A' 3073 2979 27.43      
5 A' 1536 1489 0.15      
6 A' 1484 1438 3.40      
7 A' 1355 1313 1.09      
8 A' 1203 1166 0.13      
9 A' 1144 1109 3.12      
10 A' 1052 1020 3.97      
11 A' 918 890 26.05      
12 A' 852 826 16.34      
13 A' 699 677 0.94      
14 A' 141 137 4.63      
15 A" 3152 3055 18.97      
16 A" 3068 2974 104.53      
17 A" 1506 1460 0.78      
18 A" 1299 1259 0.60      
19 A" 1256 1217 3.38      
20 A" 1216 1179 3.82      
21 A" 1144 1109 0.64      
22 A" 1007 976 73.01      
23 A" 960 930 9.47      
24 A" 828 803 2.06      

Unscaled Zero Point Vibrational Energy (zpe) 19182.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 18592.1 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 MP2=FULL/aug-cc-pVDZ
ABC
0.39921 0.38709 0.22480

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.260 -1.048 0.000
C2 -0.071 1.075 0.000
C3 -0.071 -0.068 1.036
C4 -0.071 -0.068 -1.036
H5 0.865 1.648 0.000
H6 -0.931 1.756 0.000
H7 0.691 -0.046 1.828
H8 -1.062 -0.278 1.471
H9 0.691 -0.046 -1.828
H10 -1.062 -0.278 -1.471

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14911.46361.46362.76323.04642.12882.12222.12882.1222
C22.14911.54271.54271.09701.09712.27572.23142.27572.2314
C31.46361.54272.07112.21192.26701.09911.10302.96312.7037
C41.46361.54272.07112.21192.26702.96312.70371.09911.1030
H52.76321.09702.21192.21191.79962.49833.09642.49833.0964
H63.04641.09712.26702.26701.79963.03632.51373.03632.5137
H72.12882.27571.09912.96312.49833.03631.80363.65603.7429
H82.12222.23141.10302.70373.09642.51371.80363.74292.9422
H92.12882.27572.96311.09912.49833.03633.65603.74291.8036
H102.12222.23142.70371.10303.09642.51373.74292.94221.8036

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.229 O1 C3 H7 111.545
O1 C3 H8 110.770 O1 C4 C2 91.229
O1 C4 H9 111.545 O1 C4 H10 110.770
C2 C3 H7 117.980 C2 C3 H8 113.975
C2 C4 H9 117.980 C2 C4 H10 113.975
C3 O1 C4 90.069 C3 C2 C4 84.329
C3 C2 H5 112.757 C3 C2 H6 117.369
C4 C2 H5 112.757 C4 C2 H6 117.369
H5 C2 H6 110.211 H7 C3 H8 109.973
H9 C4 H10 109.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability