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 | -154.539843 |
Energy at 298.15K | -154.546574 |
HF Energy | -154.063579 |
Nuclear repulsion energy | 83.946173 |
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 | 3204 | 3006 | 27.03 | |||
2 | A1 | 3058 | 2870 | 46.60 | |||
3 | A1 | 1579 | 1482 | 0.62 | |||
4 | A1 | 1548 | 1453 | 0.01 | |||
5 | A1 | 1311 | 1230 | 5.25 | |||
6 | A1 | 991 | 930 | 33.73 | |||
7 | A1 | 433 | 407 | 3.06 | |||
8 | A2 | 3112 | 2920 | 0.00 | |||
9 | A2 | 1545 | 1450 | 0.00 | |||
10 | A2 | 1198 | 1124 | 0.00 | |||
11 | A2 | 215 | 201 | 0.00 | |||
12 | B1 | 3108 | 2916 | 126.79 | |||
13 | B1 | 1556 | 1460 | 10.63 | |||
14 | B1 | 1234 | 1158 | 7.10 | |||
15 | B1 | 265 | 248 | 7.42 | |||
16 | B2 | 3203 | 3005 | 29.62 | |||
17 | B2 | 3049 | 2861 | 41.78 | |||
18 | B2 | 1562 | 1466 | 12.17 | |||
19 | B2 | 1514 | 1421 | 7.35 | |||
20 | B2 | 1258 | 1181 | 112.53 | |||
21 | B2 | 1161 | 1089 | 17.95 |
A | B | C |
---|---|---|
1.29546 | 0.33698 | 0.29775 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.590 |
C2 | 0.000 | 1.166 | -0.196 |
C3 | 0.000 | -1.166 | -0.196 |
H4 | 0.000 | 2.015 | 0.490 |
H5 | 0.000 | -2.015 | 0.490 |
H6 | 0.892 | 1.225 | -0.838 |
H7 | -0.892 | 1.225 | -0.838 |
H8 | -0.892 | -1.225 | -0.838 |
H9 | 0.892 | -1.225 | -0.838 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4059 | 1.4059 | 2.0179 | 2.0179 | 2.0826 | 2.0826 | 2.0826 | 2.0826 | C2 | 1.4059 | 2.3312 | 1.0917 | 3.2540 | 1.1008 | 1.1008 | 2.6315 | 2.6315 | C3 | 1.4059 | 2.3312 | 3.2540 | 1.0917 | 2.6315 | 2.6315 | 1.1008 | 1.1008 | H4 | 2.0179 | 1.0917 | 3.2540 | 4.0307 | 1.7839 | 1.7839 | 3.6139 | 3.6139 | H5 | 2.0179 | 3.2540 | 1.0917 | 4.0307 | 3.6139 | 3.6139 | 1.7839 | 1.7839 | H6 | 2.0826 | 1.1008 | 2.6315 | 1.7839 | 3.6139 | 1.7842 | 3.0314 | 2.4507 | H7 | 2.0826 | 1.1008 | 2.6315 | 1.7839 | 3.6139 | 1.7842 | 2.4507 | 3.0314 | H8 | 2.0826 | 2.6315 | 1.1008 | 3.6139 | 1.7839 | 3.0314 | 2.4507 | 1.7842 | H9 | 2.0826 | 2.6315 | 1.1008 | 3.6139 | 1.7839 | 2.4507 | 3.0314 | 1.7842 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.116 | O1 | C2 | H6 | 111.788 | |
O1 | C2 | H7 | 111.788 | O1 | C3 | H5 | 107.116 | |
O1 | C3 | H8 | 111.788 | O1 | C3 | H9 | 111.788 | |
C2 | O1 | C3 | 112.007 | H4 | C2 | H6 | 108.905 | |
H4 | C2 | H7 | 108.905 | H5 | C3 | H8 | 108.905 | |
H5 | C3 | H9 | 108.905 | H6 | C2 | H7 | 108.268 | |
H8 | C3 | H9 | 108.268 |