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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -191.950201 |
Energy at 298.15K | -191.954791 |
HF Energy | -191.367835 |
Nuclear repulsion energy | 111.587364 |
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' | 3337 | 3200 | 2.48 | |||
2 | A' | 3214 | 3082 | 7.06 | |||
3 | A' | 3199 | 3068 | 0.41 | |||
4 | A' | 3069 | 2943 | 0.46 | |||
5 | A' | 2091 | 2005 | 1173.87 | |||
6 | A' | 1467 | 1407 | 25.33 | |||
7 | A' | 1449 | 1389 | 24.60 | |||
8 | A' | 1376 | 1319 | 52.05 | |||
9 | A' | 1263 | 1211 | 82.47 | |||
10 | A' | 1068 | 1024 | 7.55 | |||
11 | A' | 893 | 856 | 15.08 | |||
12 | A' | 823 | 790 | 1.82 | |||
13 | A' | 528 | 506 | 16.84 | |||
14 | A' | 379 | 364 | 2.30 | |||
15 | A" | 3157 | 3028 | 4.60 | |||
16 | A" | 1467 | 1407 | 8.10 | |||
17 | A" | 1032 | 990 | 8.64 | |||
18 | A" | 686 | 658 | 34.69 | |||
19 | A" | 525 | 503 | 1.39 | |||
20 | A" | 257 | 246 | 0.00 | |||
21 | A" | 115 | 110 | 0.13 |
A | B | C |
---|---|---|
0.35734 | 0.30321 | 0.16927 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.170 | 0.000 |
O2 | 0.293 | 1.340 | 0.000 |
C3 | -1.420 | -0.271 | 0.000 |
C4 | 1.038 | -0.939 | 0.000 |
H5 | -2.195 | 0.496 | 0.000 |
H6 | -1.694 | -1.327 | 0.000 |
H7 | 2.044 | -0.502 | 0.000 |
H8 | 0.897 | -1.576 | 0.889 |
H9 | 0.897 | -1.576 | -0.889 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.2070 | 1.4872 | 1.5191 | 2.2195 | 2.2606 | 2.1510 | 2.1541 | 2.1541 | O2 | 1.2070 | 2.3521 | 2.3983 | 2.6277 | 3.3264 | 2.5411 | 3.1077 | 3.1077 | C3 | 1.4872 | 2.3521 | 2.5481 | 1.0903 | 1.0912 | 3.4717 | 2.8040 | 2.8040 | C4 | 1.5191 | 2.3983 | 2.5481 | 3.5379 | 2.7600 | 1.0962 | 1.1022 | 1.1022 | H5 | 2.2195 | 2.6277 | 1.0903 | 3.5379 | 1.8909 | 4.3547 | 3.8268 | 3.8268 | H6 | 2.2606 | 3.3264 | 1.0912 | 2.7600 | 1.8909 | 3.8278 | 2.7505 | 2.7505 | H7 | 2.1510 | 2.5411 | 3.4717 | 1.0962 | 4.3547 | 3.8278 | 1.8050 | 1.8050 | H8 | 2.1541 | 3.1077 | 2.8040 | 1.1022 | 3.8268 | 2.7505 | 1.8050 | 1.7773 | H9 | 2.1541 | 3.1077 | 2.8040 | 1.1022 | 3.8268 | 2.7505 | 1.8050 | 1.7773 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 118.065 | C1 | C3 | H6 | 121.753 | |
C1 | C4 | H7 | 109.603 | C1 | C4 | H8 | 109.497 | |
C1 | C4 | H9 | 109.497 | O2 | C1 | C3 | 121.281 | |
O2 | C1 | C4 | 122.821 | C3 | C1 | C4 | 115.898 | |
H5 | C3 | H6 | 120.182 | H7 | C4 | H8 | 110.375 | |
H7 | C4 | H9 | 110.375 | H8 | C4 | H9 | 107.459 |