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 | -154.992786 |
Energy at 298.15K | -154.999436 |
HF Energy | -154.779266 |
Nuclear repulsion energy | 81.929000 |
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' | 3846 | 3690 | 30.52 | 107.77 | 0.20 | 0.33 |
2 | A' | 3131 | 3004 | 25.20 | 53.20 | 0.74 | 0.85 |
3 | A' | 3061 | 2937 | 14.86 | 178.08 | 0.00 | 0.01 |
4 | A' | 3015 | 2893 | 62.48 | 140.02 | 0.07 | 0.12 |
5 | A' | 1543 | 1481 | 1.48 | 2.59 | 0.73 | 0.85 |
6 | A' | 1517 | 1455 | 2.74 | 6.28 | 0.75 | 0.86 |
7 | A' | 1460 | 1401 | 12.76 | 1.29 | 0.44 | 0.61 |
8 | A' | 1414 | 1357 | 1.24 | 0.02 | 0.45 | 0.62 |
9 | A' | 1274 | 1222 | 63.05 | 0.84 | 0.75 | 0.86 |
10 | A' | 1108 | 1063 | 27.98 | 6.27 | 0.40 | 0.57 |
11 | A' | 1044 | 1002 | 61.39 | 4.99 | 0.16 | 0.28 |
12 | A' | 905 | 869 | 14.61 | 6.41 | 0.17 | 0.28 |
13 | A' | 419 | 402 | 10.83 | 0.34 | 0.58 | 0.73 |
14 | A" | 3135 | 3008 | 28.39 | 37.20 | 0.75 | 0.86 |
15 | A" | 3043 | 2919 | 40.98 | 92.78 | 0.75 | 0.86 |
16 | A" | 1500 | 1439 | 5.91 | 4.38 | 0.75 | 0.86 |
17 | A" | 1313 | 1259 | 0.00 | 3.37 | 0.75 | 0.86 |
18 | A" | 1190 | 1142 | 2.83 | 0.43 | 0.75 | 0.86 |
19 | A" | 826 | 792 | 0.16 | 0.15 | 0.75 | 0.86 |
20 | A" | 280 | 269 | 69.50 | 1.01 | 0.75 | 0.86 |
21 | A" | 235 | 225 | 45.15 | 0.34 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.17805 | 0.31365 | 0.27292 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.173 | -0.396 | 0.000 |
C2 | 0.000 | 0.555 | 0.000 |
O3 | -1.195 | -0.226 | 0.000 |
H4 | -1.952 | 0.364 | 0.000 |
H5 | 2.110 | 0.158 | 0.000 |
H6 | 1.146 | -1.032 | 0.882 |
H7 | 1.146 | -1.032 | -0.882 |
H8 | 0.034 | 1.197 | 0.884 |
H9 | 0.034 | 1.197 | -0.884 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5105 | 2.3742 | 3.2167 | 1.0887 | 1.0880 | 1.0880 | 2.1491 | 2.1491 | C2 | 1.5105 | 1.4271 | 1.9616 | 2.1473 | 2.1473 | 2.1473 | 1.0932 | 1.0932 | O3 | 2.3742 | 1.4271 | 0.9599 | 3.3272 | 2.6282 | 2.6282 | 2.0773 | 2.0773 | H4 | 3.2167 | 1.9616 | 0.9599 | 4.0677 | 3.5108 | 3.5108 | 2.3282 | 2.3282 | H5 | 1.0887 | 2.1473 | 3.3272 | 4.0677 | 1.7679 | 1.7679 | 2.4845 | 2.4845 | H6 | 1.0880 | 2.1473 | 2.6282 | 3.5108 | 1.7679 | 1.7647 | 2.4913 | 3.0540 | H7 | 1.0880 | 2.1473 | 2.6282 | 3.5108 | 1.7679 | 1.7647 | 3.0540 | 2.4913 | H8 | 2.1491 | 1.0932 | 2.0773 | 2.3282 | 2.4845 | 2.4913 | 3.0540 | 1.7680 | H9 | 2.1491 | 1.0932 | 2.0773 | 2.3282 | 2.4845 | 3.0540 | 2.4913 | 1.7680 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.807 | C1 | C2 | H8 | 110.234 | |
C1 | C2 | H9 | 110.234 | C2 | C1 | H5 | 110.357 | |
C2 | C1 | H6 | 110.395 | C2 | C1 | H7 | 110.395 | |
C2 | O3 | H4 | 108.950 | O3 | C2 | H8 | 110.322 | |
O3 | C2 | H9 | 110.322 | H5 | C1 | H6 | 108.627 | |
H5 | C1 | H7 | 108.627 | H6 | C1 | H7 | 108.381 | |
H8 | C2 | H9 | 107.931 |