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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -225.533715 |
Energy at 298.15K | -225.539540 |
HF Energy | -225.364726 |
Nuclear repulsion energy | 120.802163 |
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' | 3564 | 3168 | 0.76 | |||
2 | A' | 3383 | 3007 | 0.86 | |||
3 | A' | 3363 | 2989 | 4.47 | |||
4 | A' | 1731 | 1539 | 0.85 | |||
5 | A' | 1705 | 1515 | 1.47 | |||
6 | A' | 1613 | 1434 | 0.59 | |||
7 | A' | 1522 | 1353 | 18.33 | |||
8 | A' | 1405 | 1249 | 45.68 | |||
9 | A' | 1265 | 1124 | 1.56 | |||
10 | A' | 1160 | 1031 | 0.20 | |||
11 | A' | 987 | 877 | 1.09 | |||
12 | A' | 520 | 462 | 1.91 | |||
13 | A' | 307 | 273 | 0.30 | |||
14 | A" | 3567 | 3171 | 1.20 | |||
15 | A" | 3476 | 3090 | 7.17 | |||
16 | A" | 1718 | 1527 | 1.36 | |||
17 | A" | 1398 | 1242 | 0.01 | |||
18 | A" | 1236 | 1099 | 6.51 | |||
19 | A" | 882 | 784 | 0.36 | |||
20 | A" | 206 | 183 | 0.31 | |||
21 | A" | 82 | 73 | 0.11 |
A | B | C |
---|---|---|
1.04530 | 0.14143 | 0.13087 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.534 | 0.933 | 0.000 |
C2 | 0.000 | 0.669 | 0.000 |
O3 | -0.198 | -0.812 | 0.000 |
O4 | -1.549 | -1.043 | 0.000 |
H5 | 1.728 | 2.019 | 0.000 |
H6 | 2.000 | 0.490 | 0.896 |
H7 | 2.000 | 0.490 | -0.896 |
H8 | -0.478 | 1.115 | -0.901 |
H9 | -0.478 | 1.115 | 0.901 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5567 | 2.4586 | 3.6616 | 1.1030 | 1.1028 | 1.1028 | 2.2122 | 2.2122 | C2 | 1.5567 | 1.4938 | 2.3082 | 2.1928 | 2.1990 | 2.1990 | 1.1134 | 1.1134 | O3 | 2.4586 | 1.4938 | 1.3703 | 3.4237 | 2.7075 | 2.7075 | 2.1458 | 2.1458 | O4 | 3.6616 | 2.3082 | 1.3703 | 4.4844 | 3.9684 | 3.9684 | 2.5721 | 2.5721 | H5 | 1.1030 | 2.1928 | 3.4237 | 4.4844 | 1.7928 | 1.7928 | 2.5483 | 2.5483 | H6 | 1.1028 | 2.1990 | 2.7075 | 3.9684 | 1.7928 | 1.7918 | 3.1244 | 2.5561 | H7 | 1.1028 | 2.1990 | 2.7075 | 3.9684 | 1.7928 | 1.7918 | 2.5561 | 3.1244 | H8 | 2.2122 | 1.1134 | 2.1458 | 2.5721 | 2.5483 | 3.1244 | 2.5561 | 1.8017 | H9 | 2.2122 | 1.1134 | 2.1458 | 2.5721 | 2.5483 | 2.5561 | 3.1244 | 1.8017 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.393 | C1 | C2 | H8 | 110.798 | |
C1 | C2 | H9 | 110.798 | C2 | C1 | H5 | 109.892 | |
C2 | C1 | H6 | 110.392 | C2 | C1 | H7 | 110.392 | |
C2 | O3 | O4 | 107.318 | O3 | C2 | H8 | 109.924 | |
O3 | C2 | H9 | 109.924 | H5 | C1 | H6 | 108.731 | |
H5 | C1 | H7 | 108.731 | H6 | C1 | H7 | 108.657 | |
H8 | C2 | H9 | 108.011 |