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All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-192.935263
Energy at 298.15K 
HF Energy-192.723456
Nuclear repulsion energy127.478998
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/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 3108 2991 27.86      
2 A1 3061 2946 0.24      
3 A1 1538 1480 0.00      
4 A1 1490 1434 3.33      
5 A1 1361 1309 1.32      
6 A1 1045 1006 3.98      
7 A1 918 883 34.12      
8 A1 808 777 6.65      
9 A2 3109 2992 0.00      
10 A2 1233 1186 0.00      
11 A2 1153 1109 0.00      
12 A2 834 803 0.00      
13 B1 3170 3050 34.70      
14 B1 3107 2990 60.76      
15 B1 1193 1148 0.23      
16 B1 1138 1096 1.81      
17 B1 765 736 0.14      
18 B1 38i 37i 4.09      
19 B2 3054 2939 151.11      
20 B2 1511 1454 0.83      
21 B2 1299 1250 0.58      
22 B2 1250 1203 6.14      
23 B2 1020 982 88.17      
24 B2 951 915 11.10      

Unscaled Zero Point Vibrational Energy (zpe) 19038.3 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 18320.5 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/aug-cc-pVDZ
ABC
0.39874 0.38987 0.22242

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.077
C2 0.000 0.000 -1.077
C3 0.000 1.043 0.060
C4 0.000 -1.043 0.060
H5 0.895 0.000 -1.708
H6 -0.895 0.000 -1.708
H7 0.898 1.673 0.135
H8 -0.898 1.673 0.135
H9 -0.898 -1.673 0.135
H10 0.898 -1.673 0.135

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.15411.45711.45712.92532.92532.11952.11952.11952.1195
C22.15411.54341.54341.09481.09482.25262.25262.25262.2526
C31.45711.54342.08692.23962.23961.09911.09912.86202.8620
C41.45711.54342.08692.23962.23962.86202.86201.09911.0991
H52.92531.09482.23962.23961.78912.48933.06743.06742.4893
H62.92531.09482.23962.23961.78913.06742.48932.48933.0674
H72.11952.25261.09912.86202.48933.06741.79563.79743.3460
H82.11952.25261.09912.86203.06742.48931.79563.34603.7974
H92.11952.25262.86201.09913.06742.48933.79743.34601.7956
H102.11952.25262.86201.09912.48933.06743.34603.79741.7956

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.723 O1 C3 H7 111.257
O1 C3 H8 111.257 O1 C4 C2 91.723
O1 C4 H9 111.257 O1 C4 H10 111.257
C2 C3 H7 115.948 C2 C3 H8 115.948
C2 C4 H9 115.948 C2 C4 H10 115.948
C3 O1 C4 91.474 C3 C2 C4 85.080
C3 C2 H5 115.134 C3 C2 H6 115.134
C4 C2 H5 115.134 C4 C2 H6 115.134
H5 C2 H6 109.596 H7 C3 H8 109.544
H9 C4 H10 109.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-192.935270
Energy at 298.15K 
HF Energy-192.723410
Nuclear repulsion energy127.529361
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/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' 3169 3050 35.28      
2 A' 3110 2993 46.44      
3 A' 3105 2988 35.44      
4 A' 3059 2944 8.62      
5 A' 1538 1480 0.02      
6 A' 1490 1434 3.31      
7 A' 1360 1309 1.30      
8 A' 1194 1149 0.20      
9 A' 1141 1098 2.05      
10 A' 1046 1007 4.32      
11 A' 917 883 32.95      
12 A' 823 792 7.57      
13 A' 749 721 0.67      
14 A' 55 53 4.16      
15 A" 3111 2994 6.42      
16 A" 3052 2937 142.67      
17 A" 1510 1453 0.81      
18 A" 1299 1251 0.61      
19 A" 1253 1206 4.90      
20 A" 1229 1182 1.39      
21 A" 1151 1108 0.13      
22 A" 1018 979 87.35      
23 A" 951 915 9.89      
24 A" 833 802 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 19081.8 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 18362.4 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/aug-cc-pVDZ
ABC
0.39904 0.38985 0.22298

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.104 -1.072 0.000
C2 -0.028 1.076 0.000
C3 -0.028 -0.062 1.042
C4 -0.028 -0.062 -1.042
H5 0.881 1.686 0.000
H6 -0.908 1.728 0.000
H7 0.819 -0.093 1.740
H8 -0.969 -0.187 1.598
H9 0.819 -0.093 -1.740
H10 -0.969 -0.187 -1.598

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.15191.45701.45702.86462.97722.12032.11882.12032.1188
C22.15191.54291.54291.09481.09492.26102.24382.26102.2438
C31.45701.54292.08382.22852.25021.09831.09992.90812.8056
C41.45701.54292.08382.22852.25022.90812.80561.09831.0999
H52.86461.09482.22852.22851.78972.48883.07962.48883.0796
H62.97721.09492.25022.25021.78973.05392.49523.05392.4952
H72.12032.26101.09832.90812.48883.05391.79603.47963.7880
H82.11882.24381.09992.80563.07962.49521.79603.78803.1968
H92.12032.26102.90811.09832.48883.05393.47963.78801.7960
H102.11882.24382.80561.09993.07962.49523.78803.19681.7960

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.623 O1 C3 H7 111.375
O1 C3 H8 111.153 O1 C4 C2 91.623
O1 C4 H9 111.375 O1 C4 H10 111.153
C2 C3 H7 116.745 C2 C3 H8 115.184
C2 C4 H9 116.745 C2 C4 H10 115.184
C3 O1 C4 91.300 C3 C2 C4 84.950
C3 C2 H5 114.240 C3 C2 H6 116.055
C4 C2 H5 114.240 C4 C2 H6 116.055
H5 C2 H6 109.627 H7 C3 H8 109.573
H9 C4 H10 109.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability