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 | -154.383878 |
Energy at 298.15K | -154.388846 |
HF Energy | -154.383878 |
Nuclear repulsion energy | 77.233743 |
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 | 3238 | 3125 | 22.48 | |||
2 | A | 3137 | 3027 | 23.34 | |||
3 | A | 3085 | 2977 | 25.43 | |||
4 | A | 3063 | 2956 | 53.69 | |||
5 | A | 2999 | 2894 | 51.66 | |||
6 | A | 1515 | 1462 | 10.58 | |||
7 | A | 1502 | 1450 | 3.35 | |||
8 | A | 1498 | 1446 | 2.80 | |||
9 | A | 1460 | 1408 | 5.31 | |||
10 | A | 1280 | 1235 | 108.09 | |||
11 | A | 1254 | 1210 | 52.29 | |||
12 | A | 1173 | 1132 | 1.74 | |||
13 | A | 1138 | 1098 | 5.70 | |||
14 | A | 966 | 932 | 29.12 | |||
15 | A | 696 | 672 | 34.88 | |||
16 | A | 416 | 401 | 3.23 | |||
17 | A | 301 | 291 | 7.74 | |||
18 | A | 167 | 162 | 1.39 |
A | B | C |
---|---|---|
1.55586 | 0.35736 | 0.30963 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.089 | -0.540 | -0.054 |
C2 | -1.134 | 0.168 | 0.019 |
C3 | 1.199 | 0.229 | 0.083 |
H4 | -1.934 | -0.556 | -0.153 |
H5 | -1.266 | 0.630 | 1.006 |
H6 | -1.186 | 0.953 | -0.749 |
H7 | 2.120 | -0.340 | 0.002 |
H8 | 1.160 | 1.253 | -0.295 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4151 | 1.3576 | 2.0252 | 2.0803 | 2.0834 | 2.0411 | 2.1024 | C2 | 1.4151 | 2.3352 | 1.0920 | 1.0976 | 1.0999 | 3.2931 | 2.5573 | C3 | 1.3576 | 2.3352 | 3.2384 | 2.6629 | 2.6283 | 1.0849 | 1.0920 | H4 | 2.0252 | 1.0920 | 3.2384 | 1.7873 | 1.7864 | 4.0619 | 3.5865 | H5 | 2.0803 | 1.0976 | 2.6629 | 1.7873 | 1.7863 | 3.6620 | 2.8225 | H6 | 2.0834 | 1.0999 | 2.6283 | 1.7864 | 1.7863 | 3.6284 | 2.4087 | H7 | 2.0411 | 3.2931 | 1.0849 | 4.0619 | 3.6620 | 3.6284 | 1.8831 | H8 | 2.1024 | 2.5573 | 1.0920 | 3.5865 | 2.8225 | 2.4087 | 1.8831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.055 | O1 | C2 | H5 | 111.144 | |
O1 | C2 | H6 | 111.244 | O1 | C3 | H7 | 112.887 | |
O1 | C3 | H8 | 117.841 | C2 | O1 | C3 | 114.726 | |
H4 | C2 | H5 | 109.427 | H4 | C2 | H6 | 109.172 | |
H5 | C2 | H6 | 108.760 | H7 | C3 | H8 | 119.772 |