return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: B2PLYP=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-192.908807
Energy at 298.15K-192.915983
HF Energy-192.708089
Nuclear repulsion energy127.825300
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/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 3107 2978 25.68      
2 A1 3049 2923 2.70      
3 A1 1539 1475 0.01      
4 A1 1480 1418 2.54      
5 A1 1383 1326 4.65      
6 A1 1061 1017 5.99      
7 A1 939 900 28.06      
8 A1 824 790 4.37      
9 A2 3091 2963 0.00      
10 A2 1235 1183 0.00      
11 A2 1164 1116 0.00      
12 A2 840 805 0.00      
13 B1 3169 3037 32.23      
14 B1 3090 2961 90.27      
15 B1 1193 1144 0.62      
16 B1 1146 1098 2.30      
17 B1 764 733 0.24      
18 B1 33 31 2.27      
19 B2 3039 2913 159.93      
20 B2 1508 1445 3.86      
21 B2 1310 1256 0.07      
22 B2 1265 1213 4.70      
23 B2 1052 1008 97.24      
24 B2 959 919 7.51      

Unscaled Zero Point Vibrational Energy (zpe) 19118.8 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18325.4 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=FULL/cc-pVDZ
ABC
0.40165 0.39149 0.22383

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.072
C2 0.000 0.000 -1.076
C3 0.000 1.037 0.065
C4 0.000 -1.037 0.065
H5 0.895 0.000 -1.711
H6 -0.895 0.000 -1.711
H7 0.897 1.676 0.131
H8 -0.897 1.676 0.131
H9 -0.897 -1.676 0.131
H10 0.897 -1.676 0.131

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14801.44531.44532.92322.92322.12062.12062.12062.1206
C22.14801.54161.54161.09761.09762.25152.25152.25152.2515
C31.44531.54162.07342.24262.24261.10321.10322.85752.8575
C41.44531.54162.07342.24262.24262.85752.85751.10321.1032
H52.92321.09762.24262.24261.79092.49003.06803.06802.4900
H62.92321.09762.24262.24261.79093.06802.49002.49003.0680
H72.12062.25151.10322.85752.49003.06801.79383.80103.3512
H82.12062.25151.10322.85753.06802.49001.79383.35123.8010
H92.12062.25152.85751.10323.06802.49003.80103.35121.7938
H102.12062.25152.85751.10322.49003.06803.35123.80101.7938

picture of Oxetane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.910 O1 C3 H7 111.932
O1 C3 H8 111.932 O1 C4 C2 91.910
O1 C4 H9 111.932 O1 C4 H10 111.932
C2 C3 H7 115.719 C2 C3 H8 115.719
C2 C4 H9 115.719 C2 C4 H10 115.719
C3 O1 C4 91.659 C3 C2 C4 84.521
C3 C2 H5 115.338 C3 C2 H6 115.338
C4 C2 H5 115.338 C4 C2 H6 115.338
H5 C2 H6 109.345 H7 C3 H8 108.784
H9 C4 H10 108.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-192.908807
Energy at 298.15K-192.915983
HF Energy-192.708089
Nuclear repulsion energy127.824925
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/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 3037 32.32      
2 A' 3107 2978 25.70      
3 A' 3090 2961 90.17      
4 A' 3049 2923 2.71      
5 A' 1539 1475 0.01      
6 A' 1480 1418 2.54      
7 A' 1383 1326 4.65      
8 A' 1193 1143 0.62      
9 A' 1146 1098 2.30      
10 A' 1061 1017 5.98      
11 A' 939 900 28.07      
12 A' 824 790 4.37      
13 A' 764 733 0.24      
14 A' 33 32 2.27      
15 A" 3091 2963 0.00      
16 A" 3039 2913 159.90      
17 A" 1508 1445 3.86      
18 A" 1310 1255 0.07      
19 A" 1265 1213 4.69      
20 A" 1235 1183 0.00      
21 A" 1164 1116 0.00      
22 A" 1052 1008 97.24      
23 A" 959 919 7.51      
24 A" 840 805 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 19118.9 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18325.5 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=FULL/cc-pVDZ
ABC
0.40164 0.39150 0.22383

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.001 -1.072 0.000
C2 -0.000 1.076 0.000
C3 -0.000 -0.065 1.037
C4 -0.000 -0.065 -1.037
H5 0.895 1.711 0.000
H6 -0.895 1.711 0.000
H7 0.896 -0.131 1.676
H8 -0.897 -0.131 1.675
H9 0.896 -0.131 -1.676
H10 -0.897 -0.131 -1.675

Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O12.14791.44531.44532.92292.92362.12072.12072.12072.1207
C22.14791.54161.54161.09761.09762.25152.25142.25152.2514
C31.44531.54162.07342.24262.24271.10321.10322.85792.8572
C41.44531.54162.07342.24262.24272.85792.85721.10321.1032
H52.92291.09762.24262.24261.79082.49003.06812.49003.0681
H62.92361.09762.24272.24271.79083.06792.49003.06792.4900
H72.12072.25151.10322.85792.49003.06791.79383.35213.8011
H82.12072.25141.10322.85723.06812.49001.79383.80113.3503
H92.12072.25152.85791.10322.49003.06793.35213.80111.7938
H102.12072.25142.85721.10323.06812.49003.80113.35031.7938

picture of Oxetane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C3 C2 91.907 O1 C3 H7 111.937
O1 C3 H8 111.934 O1 C4 C2 91.907
O1 C4 H9 111.937 O1 C4 H10 111.934
C2 C3 H7 115.719 C2 C3 H8 115.711
C2 C4 H9 115.719 C2 C4 H10 115.711
C3 O1 C4 91.662 C3 C2 C4 84.523
C3 C2 H5 115.339 C3 C2 H6 115.347
C4 C2 H5 115.339 C4 C2 H6 115.347
H5 C2 H6 109.328 H7 C3 H8 108.787
H9 C4 H10 108.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability