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 | -303.463483 |
Energy at 298.15K | |
HF Energy | -302.652984 |
Nuclear repulsion energy | 179.356225 |
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' | 3729 | 3522 | 57.72 | |||
2 | A' | 3714 | 3507 | 74.96 | |||
3 | A' | 3063 | 2893 | 22.49 | |||
4 | A' | 1882 | 1778 | 257.61 | |||
5 | A' | 1558 | 1471 | 5.42 | |||
6 | A' | 1533 | 1448 | 9.44 | |||
7 | A' | 1410 | 1331 | 147.93 | |||
8 | A' | 1340 | 1266 | 30.35 | |||
9 | A' | 1227 | 1158 | 167.04 | |||
10 | A' | 1150 | 1086 | 189.21 | |||
11 | A' | 891 | 842 | 34.48 | |||
12 | A' | 660 | 623 | 23.01 | |||
13 | A' | 481 | 454 | 27.70 | |||
14 | A' | 293 | 277 | 6.90 | |||
15 | A" | 3097 | 2925 | 21.78 | |||
16 | A" | 1271 | 1200 | 0.56 | |||
17 | A" | 1076 | 1016 | 0.93 | |||
18 | A" | 673 | 636 | 156.86 | |||
19 | A" | 515 | 486 | 6.18 | |||
20 | A" | 272 | 257 | 78.14 | |||
21 | A" | 47i | 44i | 30.10 |
A | B | C |
---|---|---|
0.35404 | 0.13495 | 0.09953 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.600 | -0.867 | 0.000 |
C2 | 0.000 | 0.523 | 0.000 |
O3 | -0.941 | 1.487 | 0.000 |
O4 | 1.195 | 0.741 | 0.000 |
O5 | 0.408 | -1.850 | 0.000 |
H6 | -1.244 | -0.964 | 0.886 |
H7 | -1.244 | -0.964 | -0.886 |
H8 | 1.259 | -1.374 | 0.000 |
H9 | -0.467 | 2.342 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5133 | 2.3781 | 2.4093 | 1.4087 | 1.0997 | 1.0997 | 1.9269 | 3.2117 | C2 | 1.5133 | 1.3471 | 1.2143 | 2.4080 | 2.1312 | 2.1312 | 2.2768 | 1.8787 | O3 | 2.3781 | 1.3471 | 2.2617 | 3.5998 | 2.6235 | 2.6235 | 3.6092 | 0.9777 | O4 | 2.4093 | 1.2143 | 2.2617 | 2.7083 | 3.1046 | 3.1046 | 2.1166 | 2.3075 | O5 | 1.4087 | 2.4080 | 3.5998 | 2.7083 | 2.0741 | 2.0741 | 0.9748 | 4.2832 | H6 | 1.0997 | 2.1312 | 2.6235 | 3.1046 | 2.0741 | 1.7718 | 2.6869 | 3.5097 | H7 | 1.0997 | 2.1312 | 2.6235 | 3.1046 | 2.0741 | 1.7718 | 2.6869 | 3.5097 | H8 | 1.9269 | 2.2768 | 3.6092 | 2.1166 | 0.9748 | 2.6869 | 2.6869 | 4.0980 | H9 | 3.2117 | 1.8787 | 0.9777 | 2.3075 | 4.2832 | 3.5097 | 3.5097 | 4.0980 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.356 | C1 | C2 | O4 | 123.720 | |
C1 | O5 | H8 | 106.465 | C2 | C1 | O5 | 110.948 | |
C2 | C1 | H6 | 108.258 | C2 | C1 | H7 | 108.258 | |
C2 | O3 | H9 | 106.741 | O3 | C2 | O4 | 123.924 | |
O5 | C1 | H6 | 110.955 | O5 | C1 | H7 | 110.955 | |
H6 | C1 | H7 | 107.332 |