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 | -153.905110 |
Energy at 298.15K | -153.910166 |
HF Energy | -153.451069 |
Nuclear repulsion energy | 74.918800 |
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 | 3835 | 3598 | 42.38 | |||
2 | A | 3197 | 3000 | 41.46 | |||
3 | A | 3181 | 2984 | 21.14 | |||
4 | A | 3150 | 2956 | 18.45 | |||
5 | A | 3068 | 2879 | 23.67 | |||
6 | A | 1556 | 1460 | 1.94 | |||
7 | A | 1532 | 1438 | 9.06 | |||
8 | A | 1514 | 1421 | 20.43 | |||
9 | A | 1451 | 1361 | 0.20 | |||
10 | A | 1341 | 1258 | 149.31 | |||
11 | A | 1249 | 1172 | 30.89 | |||
12 | A | 1105 | 1037 | 22.21 | |||
13 | A | 1079 | 1013 | 14.42 | |||
14 | A | 965 | 905 | 8.81 | |||
15 | A | 679 | 637 | 15.19 | |||
16 | A | 422 | 396 | 12.59 | |||
17 | A | 369 | 346 | 148.57 | |||
18 | A | 194 | 182 | 4.23 |
A | B | C |
---|---|---|
1.51627 | 0.31686 | 0.27760 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.092 | 0.515 | -0.111 |
C2 | 1.225 | -0.166 | 0.012 |
O3 | -1.162 | -0.342 | 0.027 |
H4 | -0.224 | 1.521 | 0.288 |
H5 | 1.275 | -1.014 | -0.678 |
H6 | 2.036 | 0.527 | -0.226 |
H7 | 1.392 | -0.555 | 1.027 |
H8 | -1.980 | 0.171 | -0.032 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4877 | 1.3778 | 1.0903 | 2.1278 | 2.1310 | 2.1545 | 1.9210 | C2 | 1.4877 | 2.3935 | 2.2409 | 1.0941 | 1.0931 | 1.0994 | 3.2232 | O3 | 1.3778 | 2.3935 | 2.1017 | 2.6248 | 3.3236 | 2.7510 | 0.9676 | H4 | 1.0903 | 2.2409 | 2.1017 | 3.0993 | 2.5219 | 2.7324 | 2.2378 | H5 | 2.1278 | 1.0941 | 2.6248 | 3.0993 | 1.7766 | 1.7692 | 3.5243 | H6 | 2.1310 | 1.0931 | 3.3236 | 2.5219 | 1.7766 | 1.7761 | 4.0367 | H7 | 2.1545 | 1.0994 | 2.7510 | 2.7324 | 1.7692 | 1.7761 | 3.6084 | H8 | 1.9210 | 3.2232 | 0.9676 | 2.2378 | 3.5243 | 4.0367 | 3.6084 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.071 | C1 | C2 | H6 | 110.391 | |
C1 | C2 | H7 | 111.898 | C1 | O3 | H8 | 108.718 | |
C2 | C1 | O3 | 113.233 | C2 | C1 | H4 | 119.953 | |
O3 | C1 | H4 | 116.280 | H5 | C2 | H6 | 108.640 | |
H5 | C2 | H7 | 107.525 | H6 | C2 | H7 | 108.209 |