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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -228.579838 |
Energy at 298.15K | -228.584699 |
Nuclear repulsion energy | 121.082735 |
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' | 3851 | 3674 | 54.85 | |||
2 | A' | 3193 | 3046 | 6.94 | |||
3 | A' | 3080 | 2938 | 3.14 | |||
4 | A' | 1871 | 1785 | 287.01 | |||
5 | A' | 1498 | 1429 | 11.24 | |||
6 | A' | 1446 | 1379 | 68.58 | |||
7 | A' | 1377 | 1314 | 13.96 | |||
8 | A' | 1250 | 1193 | 222.76 | |||
9 | A' | 1022 | 975 | 57.17 | |||
10 | A' | 882 | 841 | 3.14 | |||
11 | A' | 595 | 568 | 45.36 | |||
12 | A' | 425 | 406 | 3.10 | |||
13 | A" | 3153 | 3008 | 7.12 | |||
14 | A" | 1500 | 1432 | 8.09 | |||
15 | A" | 1084 | 1034 | 6.38 | |||
16 | A" | 663 | 633 | 97.94 | |||
17 | A" | 541 | 516 | 30.27 | |||
18 | A" | 84 | 81 | 0.52 |
A | B | C |
---|---|---|
0.37804 | 0.31534 | 0.17765 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.052 | -0.924 | 0.000 |
C2 | 0.000 | 0.158 | 0.000 |
O3 | 0.203 | 1.345 | 0.000 |
H4 | 2.042 | -0.467 | 0.000 |
H5 | 0.926 | -1.556 | 0.885 |
H6 | 0.926 | -1.556 | -0.885 |
O7 | -1.248 | -0.371 | 0.000 |
H8 | -1.847 | 0.384 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5092 | 2.4227 | 1.0904 | 1.0944 | 1.0944 | 2.3654 | 3.1810 | C2 | 1.5092 | 1.2040 | 2.1356 | 2.1394 | 2.1394 | 1.3551 | 1.8612 | O3 | 2.4227 | 1.2040 | 2.5819 | 3.1175 | 3.1175 | 2.2466 | 2.2641 | H4 | 1.0904 | 2.1356 | 2.5819 | 1.7928 | 1.7928 | 3.2912 | 3.9816 | H5 | 1.0944 | 2.1394 | 3.1175 | 1.7928 | 1.7694 | 2.6288 | 3.4981 | H6 | 1.0944 | 2.1394 | 3.1175 | 1.7928 | 1.7694 | 2.6288 | 3.4981 | O7 | 2.3654 | 1.3551 | 2.2466 | 3.2912 | 2.6288 | 2.6288 | 0.9642 | H8 | 3.1810 | 1.8612 | 2.2641 | 3.9816 | 3.4981 | 3.4981 | 0.9642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.110 | C1 | C2 | O7 | 111.227 | |
C2 | C1 | H4 | 109.416 | C2 | C1 | H5 | 109.474 | |
C2 | C1 | H6 | 109.474 | C2 | O7 | H8 | 105.495 | |
O3 | C2 | O7 | 122.663 | H4 | C1 | H5 | 110.287 | |
H4 | C1 | H6 | 110.287 | H5 | C1 | H6 | 107.880 |