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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -154.179857 |
Energy at 298.15K | -154.184865 |
HF Energy | -153.518517 |
Nuclear repulsion energy | 75.219507 |
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 | 3878 | 3715 | ||||
2 | A | 3171 | 3038 | ||||
3 | A | 3126 | 2995 | ||||
4 | A | 3080 | 2951 | ||||
5 | A | 2999 | 2873 | ||||
6 | A | 1512 | 1448 | ||||
7 | A | 1488 | 1426 | ||||
8 | A | 1476 | 1414 | ||||
9 | A | 1403 | 1344 | ||||
10 | A | 1296 | 1241 | ||||
11 | A | 1228 | 1177 | ||||
12 | A | 1074 | 1029 | ||||
13 | A | 1037 | 994 | ||||
14 | A | 941 | 901 | ||||
15 | A | 605 | 580 | ||||
16 | A | 410 | 393 | ||||
17 | A | 370 | 355 | ||||
18 | A | 193 | 185 |
A | B | C |
---|---|---|
1.53992 | 0.31797 | 0.27874 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.091 | 0.508 | -0.104 |
C2 | 1.223 | -0.165 | 0.013 |
O3 | -1.162 | -0.341 | 0.020 |
H4 | -0.229 | 1.518 | 0.254 |
H5 | 1.278 | -1.007 | -0.675 |
H6 | 2.025 | 0.530 | -0.225 |
H7 | 1.397 | -0.552 | 1.022 |
H8 | -1.966 | 0.182 | 0.010 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4805 | 1.3733 | 1.0798 | 2.1205 | 2.1189 | 2.1463 | 1.9069 | C2 | 1.4805 | 2.3918 | 2.2353 | 1.0890 | 1.0870 | 1.0950 | 3.2075 | O3 | 1.3733 | 2.3918 | 2.0934 | 2.6232 | 3.3130 | 2.7571 | 0.9589 | H4 | 1.0798 | 2.2353 | 2.0934 | 3.0837 | 2.5069 | 2.7421 | 2.2049 | H5 | 2.1205 | 1.0890 | 2.6232 | 3.0837 | 1.7669 | 1.7610 | 3.5221 | H6 | 2.1189 | 1.0870 | 3.3130 | 2.5069 | 1.7669 | 1.7661 | 4.0126 | H7 | 2.1463 | 1.0950 | 2.7571 | 2.7421 | 1.7610 | 1.7661 | 3.5883 | H8 | 1.9069 | 3.2075 | 0.9589 | 2.2049 | 3.5221 | 4.0126 | 3.5883 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.298 | C1 | C2 | H6 | 110.287 | |
C1 | C2 | H7 | 112.018 | C1 | O3 | H8 | 108.389 | |
C2 | C1 | O3 | 113.825 | C2 | C1 | H4 | 120.830 | |
O3 | C1 | H4 | 116.655 | H5 | C2 | H6 | 108.581 | |
H5 | C2 | H7 | 107.476 | H6 | C2 | H7 | 108.063 |