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 | -153.836117 |
Energy at 298.15K | -153.841190 |
HF Energy | -153.436572 |
Nuclear repulsion energy | 77.511715 |
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 | 3363 | 3107 | 22.76 | |||
2 | A | 3259 | 3010 | 24.03 | |||
3 | A | 3214 | 2969 | 25.64 | |||
4 | A | 3197 | 2953 | 49.89 | |||
5 | A | 3125 | 2887 | 43.14 | |||
6 | A | 1589 | 1467 | 9.99 | |||
7 | A | 1580 | 1459 | 6.47 | |||
8 | A | 1576 | 1455 | 3.07 | |||
9 | A | 1535 | 1418 | 9.93 | |||
10 | A | 1351 | 1248 | 177.60 | |||
11 | A | 1318 | 1217 | 26.24 | |||
12 | A | 1232 | 1138 | 2.26 | |||
13 | A | 1189 | 1099 | 7.90 | |||
14 | A | 1030 | 951 | 29.59 | |||
15 | A | 780 | 720 | 28.29 | |||
16 | A | 448 | 414 | 4.32 | |||
17 | A | 297 | 274 | 12.05 | |||
18 | A | 183 | 169 | 1.89 |
A | B | C |
---|---|---|
1.57205 | 0.35915 | 0.31181 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.088 | -0.543 | -0.053 |
C2 | -1.130 | 0.171 | 0.019 |
C3 | 1.196 | 0.230 | 0.084 |
H4 | -1.927 | -0.550 | -0.147 |
H5 | -1.254 | 0.633 | 1.000 |
H6 | -1.175 | 0.944 | -0.752 |
H7 | 2.113 | -0.332 | -0.002 |
H8 | 1.150 | 1.245 | -0.297 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4139 | 1.3579 | 2.0170 | 2.0724 | 2.0728 | 2.0366 | 2.0945 | C2 | 1.4139 | 2.3276 | 1.0867 | 1.0917 | 1.0935 | 3.2821 | 2.5407 | C3 | 1.3579 | 2.3276 | 3.2267 | 2.6465 | 2.6129 | 1.0793 | 1.0852 | H4 | 2.0170 | 1.0867 | 3.2267 | 1.7799 | 1.7790 | 4.0482 | 3.5654 | H5 | 2.0724 | 1.0917 | 2.6465 | 1.7799 | 1.7815 | 3.6434 | 2.7995 | H6 | 2.0728 | 1.0935 | 2.6129 | 1.7790 | 1.7815 | 3.6055 | 2.3878 | H7 | 2.0366 | 3.2821 | 1.0793 | 4.0482 | 3.6434 | 3.6055 | 1.8714 | H8 | 2.0945 | 2.5407 | 1.0852 | 3.5654 | 2.7995 | 2.3878 | 1.8714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 106.795 | O1 | C2 | H5 | 110.954 | |
O1 | C2 | H6 | 110.871 | O1 | C3 | H7 | 112.868 | |
O1 | C3 | H8 | 117.595 | C2 | O1 | C3 | 114.211 | |
H4 | C2 | H5 | 109.588 | H4 | C2 | H6 | 109.365 | |
H5 | C2 | H6 | 109.227 | H7 | C3 | H8 | 119.665 |