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 |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -189.182340 |
Energy at 298.15K | -189.185205 |
HF Energy | -188.647157 |
Nuclear repulsion energy | 73.132779 |
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 | 3130 | 2974 | 31.38 | |||
2 | A1 | 1589 | 1510 | 3.19 | |||
3 | A1 | 1313 | 1248 | 35.49 | |||
4 | A1 | 774 | 735 | 1.37 | |||
5 | A2 | 1045 | 993 | 0.00 | |||
6 | B1 | 3239 | 3078 | 35.53 | |||
7 | B1 | 1209 | 1149 | 9.59 | |||
8 | B2 | 1289 | 1225 | 0.41 | |||
9 | B2 | 955 | 908 | 28.16 |
A | B | C |
---|---|---|
0.96740 | 0.84109 | 0.49594 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.727 |
H2 | 0.927 | 0.000 | 1.301 |
H3 | -0.927 | 0.000 | 1.301 |
O4 | 0.000 | 0.743 | -0.435 |
O5 | 0.000 | -0.743 | -0.435 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0897 | 1.0897 | 1.3800 | 1.3800 | H2 | 1.0897 | 1.8536 | 2.1035 | 2.1035 | H3 | 1.0897 | 1.8536 | 2.1035 | 2.1035 | O4 | 1.3800 | 2.1035 | 2.1035 | 1.4867 | O5 | 1.3800 | 2.1035 | 2.1035 | 1.4867 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 57.407 | C1 | O5 | O4 | 57.407 | |
H2 | C1 | H3 | 116.529 | H2 | C1 | O4 | 116.306 | |
H2 | C1 | O5 | 116.306 | H3 | C1 | O4 | 116.306 | |
H3 | C1 | O5 | 116.306 | O4 | C1 | O5 | 65.185 |