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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G
 hartrees
Energy at 0K-190.352881
Energy at 298.15K 
HF Energy-190.283895
Nuclear repulsion energy125.247299
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/STO-3G
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 3406 3406 0.38      
2 A1 3325 3325 0.02      
3 A1 1704 1704 0.22      
4 A1 1670 1670 0.08      
5 A1 1487 1487 0.33      
6 A1 1134 1134 0.00      
7 A1 1019 1019 0.46      
8 A1 867 867 0.22      
9 A2 3434 3434 0.00      
10 A2 1333 1333 0.00      
11 A2 1194 1194 0.00      
12 A2 900 900 0.00      
13 B1 3534 3534 0.66      
14 B1 3437 3437 16.56      
15 B1 1297 1297 0.19      
16 B1 1167 1167 5.05      
17 B1 822 822 0.62      
18 B1 122 122 2.64      
19 B2 3320 3320 17.08      
20 B2 1681 1681 4.86      
21 B2 1410 1410 0.03      
22 B2 1389 1389 5.02      
23 B2 1178 1178 15.16      
24 B2 1056 1056 1.90      

Unscaled Zero Point Vibrational Energy (zpe) 20942.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20942.3 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/STO-3G
ABC
0.38493 0.37633 0.21408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.109
C2 0.000 0.000 -1.090
C3 0.000 1.063 0.056
C4 0.000 -1.063 0.056
H5 0.901 0.000 -1.721
H6 -0.901 0.000 -1.721
H7 0.903 1.707 0.107
H8 -0.903 1.707 0.107
H9 -0.903 -1.707 0.107
H10 0.903 -1.707 0.107

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.19901.49641.49642.97032.97032.17612.17612.17612.1761
C22.19901.56311.56311.10011.10012.27192.27192.27192.2719
C31.49641.56312.12612.25842.25841.11041.11042.91422.9142
C41.49641.56312.12612.25842.25842.91422.91421.11041.1104
H52.97031.10012.25842.25841.80172.50103.08373.08372.5010
H62.97031.10012.25842.25841.80173.08372.50102.50103.0837
H72.17612.27191.11042.91422.50103.08371.80613.86263.4144
H82.17612.27191.11042.91423.08372.50101.80613.41443.8626
H92.17612.27192.91421.11043.08372.50103.86263.41441.8061
H102.17612.27192.91421.11042.50103.08373.41443.86261.8061

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.879 O1 C3 H7 112.340
O1 C3 H8 112.340 O1 C4 C2 91.879
O1 C4 H9 112.340 O1 C4 H10 112.340
C2 C3 H7 115.334 C2 C3 H8 115.334
C2 C4 H9 115.334 C2 C4 H10 115.334
C3 O1 C4 90.537 C3 C2 C4 85.705
C3 C2 H5 114.882 C3 C2 H6 114.882
C4 C2 H5 114.882 C4 C2 H6 114.882
H5 C2 H6 109.952 H7 C3 H8 108.832
H9 C4 H10 108.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/STO-3G
 hartrees
Energy at 0K-190.352881
Energy at 298.15K 
HF Energy-190.283886
Nuclear repulsion energy125.240143
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/STO-3G
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' 3534 3534 0.66      
2 A' 3437 3437 16.53      
3 A' 3407 3407 0.39      
4 A' 3325 3325 0.02      
5 A' 1704 1704 0.22      
6 A' 1670 1670 0.08      
7 A' 1487 1487 0.33      
8 A' 1297 1297 0.19      
9 A' 1167 1167 5.04      
10 A' 1134 1134 0.00      
11 A' 1019 1019 0.45      
12 A' 867 867 0.22      
13 A' 822 822 0.62      
14 A' 122 122 2.63      
15 A" 3435 3435 0.00      
16 A" 3320 3320 17.03      
17 A" 1681 1681 4.85      
18 A" 1410 1410 0.04      
19 A" 1389 1389 5.00      
20 A" 1333 1333 0.00      
21 A" 1194 1194 0.00      
22 A" 1178 1178 15.12      
23 A" 1056 1056 1.91      
24 A" 900 900 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 20941.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20941.8 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=FULLultrafine/STO-3G
ABC
0.38487 0.37630 0.21406

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -0.000 -1.110 0.000
C2 0.000 1.090 0.000
C3 0.000 -0.056 1.063
C4 0.000 -0.056 -1.063
H5 0.901 1.721 0.000
H6 -0.901 1.721 0.000
H7 0.903 -0.107 1.707
H8 -0.903 -0.107 1.707
H9 0.903 -0.107 -1.707
H10 -0.903 -0.107 -1.707

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.19911.49661.49662.97052.97042.17622.17612.17622.1761
C22.19911.56301.56301.10011.10012.27192.27192.27192.2719
C31.49661.56302.12632.25842.25841.11041.11042.91422.9144
C41.49661.56302.12632.25842.25842.91422.91441.11041.1104
H52.97051.10012.25842.25841.80152.50113.08372.50113.0837
H62.97041.10012.25842.25841.80153.08382.50123.08382.5012
H72.17622.27191.11042.91422.50113.08381.80613.41423.8628
H82.17612.27191.11042.91443.08372.50121.80613.86283.4148
H92.17622.27192.91421.11042.50113.08383.41423.86281.8061
H102.17612.27192.91441.11043.08372.50123.86283.41481.8061

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.875 O1 C3 H7 112.333
O1 C3 H8 112.332 O1 C4 C2 91.875
O1 C4 H9 112.333 O1 C4 H10 112.332
C2 C3 H7 115.337 C2 C3 H8 115.342
C2 C4 H9 115.337 C2 C4 H10 115.342
C3 O1 C4 90.532 C3 C2 C4 85.717
C3 C2 H5 114.883 C3 C2 H6 114.885
C4 C2 H5 114.883 C4 C2 H6 114.885
H5 C2 H6 109.936 H7 C3 H8 108.837
H9 C4 H10 108.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability