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 | -153.474084 |
Energy at 298.15K | |
HF Energy | -152.937239 |
Nuclear repulsion energy | 68.989123 |
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 | 3147 | 3147 | ||||
2 | A | 3096 | 3096 | ||||
3 | A | 3020 | 3020 | ||||
4 | A | 2917 | 2917 | ||||
5 | A | 1755 | 1755 | ||||
6 | A | 1454 | 1454 | ||||
7 | A | 1444 | 1444 | ||||
8 | A | 1403 | 1403 | ||||
9 | A | 1361 | 1361 | ||||
10 | A | 1122 | 1122 | ||||
11 | A | 1110 | 1110 | ||||
12 | A | 889 | 889 | ||||
13 | A | 760 | 760 | ||||
14 | A | 497 | 497 | ||||
15 | A | 151 | 151 |
A | B | C |
---|---|---|
1.86069 | 0.33240 | 0.29791 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.231 | 0.405 | -0.000 |
C2 | -1.178 | -0.151 | -0.000 |
O3 | 1.246 | -0.280 | 0.000 |
H4 | 0.310 | 1.521 | -0.000 |
H5 | -1.160 | -1.252 | -0.001 |
H6 | -1.716 | 0.222 | 0.890 |
H7 | -1.717 | 0.224 | -0.889 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5151 | 1.2237 | 1.1189 | 2.1632 | 2.1492 | 2.1492 | C2 | 1.5151 | 2.4269 | 2.2384 | 1.1003 | 1.1054 | 1.1054 | O3 | 1.2237 | 2.4269 | 2.0294 | 2.5944 | 3.1333 | 3.1340 | H4 | 1.1189 | 2.2384 | 2.0294 | 3.1380 | 2.5660 | 2.5651 | H5 | 2.1632 | 1.1003 | 2.5944 | 3.1380 | 1.8102 | 1.8102 | H6 | 2.1492 | 1.1054 | 3.1333 | 2.5660 | 1.8102 | 1.7788 | H7 | 2.1492 | 1.1054 | 3.1340 | 2.5651 | 1.8102 | 1.7788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.602 | C1 | C2 | H6 | 109.206 | |
C1 | C2 | H7 | 109.206 | C2 | C1 | O3 | 124.440 | |
C2 | C1 | H4 | 115.565 | O3 | C1 | H4 | 119.995 | |
H5 | C2 | H6 | 110.305 | H5 | C2 | H7 | 110.305 | |
H6 | C2 | H7 | 107.142 |