Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -154.534078 |
Energy at 298.15K | -154.540796 |
HF Energy | -154.063213 |
Nuclear repulsion energy | 83.775700 |
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 | 3178 | 3008 | 28.46 | |||
2 | A1 | 3035 | 2872 | 46.47 | |||
3 | A1 | 1570 | 1486 | 0.47 | |||
4 | A1 | 1539 | 1457 | 0.01 | |||
5 | A1 | 1302 | 1233 | 5.07 | |||
6 | A1 | 983 | 931 | 33.31 | |||
7 | A1 | 431 | 408 | 3.05 | |||
8 | A2 | 3088 | 2923 | 0.00 | |||
9 | A2 | 1536 | 1454 | 0.00 | |||
10 | A2 | 1190 | 1126 | 0.00 | |||
11 | A2 | 213 | 201 | 0.00 | |||
12 | B1 | 3085 | 2920 | 127.75 | |||
13 | B1 | 1547 | 1464 | 9.91 | |||
14 | B1 | 1227 | 1161 | 7.07 | |||
15 | B1 | 263 | 249 | 7.50 | |||
16 | B2 | 3176 | 3007 | 30.51 | |||
17 | B2 | 3025 | 2863 | 43.38 | |||
18 | B2 | 1553 | 1470 | 11.78 | |||
19 | B2 | 1505 | 1425 | 8.26 | |||
20 | B2 | 1250 | 1183 | 112.24 | |||
21 | B2 | 1154 | 1092 | 18.03 |
A | B | C |
---|---|---|
1.29098 | 0.33550 | 0.29650 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.590 |
C2 | 0.000 | 1.169 | -0.196 |
C3 | 0.000 | -1.169 | -0.196 |
H4 | 0.000 | 2.019 | 0.492 |
H5 | 0.000 | -2.019 | 0.492 |
H6 | 0.894 | 1.230 | -0.839 |
H7 | -0.894 | 1.230 | -0.839 |
H8 | -0.894 | -1.230 | -0.839 |
H9 | 0.894 | -1.230 | -0.839 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4083 | 1.4083 | 2.0215 | 2.0215 | 2.0868 | 2.0868 | 2.0868 | 2.0868 | C2 | 1.4083 | 2.3371 | 1.0939 | 3.2610 | 1.1030 | 1.1030 | 2.6392 | 2.6392 | C3 | 1.4083 | 2.3371 | 3.2610 | 1.0939 | 2.6392 | 2.6392 | 1.1030 | 1.1030 | H4 | 2.0215 | 1.0939 | 3.2610 | 4.0381 | 1.7872 | 1.7872 | 3.6231 | 3.6231 | H5 | 2.0215 | 3.2610 | 1.0939 | 4.0381 | 3.6231 | 3.6231 | 1.7872 | 1.7872 | H6 | 2.0868 | 1.1030 | 2.6392 | 1.7872 | 3.6231 | 1.7877 | 3.0408 | 2.4598 | H7 | 2.0868 | 1.1030 | 2.6392 | 1.7872 | 3.6231 | 1.7877 | 2.4598 | 3.0408 | H8 | 2.0868 | 2.6392 | 1.1030 | 3.6231 | 1.7872 | 3.0408 | 2.4598 | 1.7877 | H9 | 2.0868 | 2.6392 | 1.1030 | 3.6231 | 1.7872 | 2.4598 | 3.0408 | 1.7877 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.106 | O1 | C2 | H6 | 111.819 | |
O1 | C2 | H7 | 111.819 | O1 | C3 | H5 | 107.106 | |
O1 | C3 | H8 | 111.819 | O1 | C3 | H9 | 111.819 | |
C2 | O1 | C3 | 112.145 | H4 | C2 | H6 | 108.877 | |
H4 | C2 | H7 | 108.877 | H5 | C3 | H8 | 108.877 | |
H5 | C3 | H9 | 108.877 | H6 | C2 | H7 | 108.268 | |
H8 | C3 | H9 | 108.268 |
Electronic state