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 | -138.657246 |
Energy at 298.15K | -138.659515 |
HF Energy | -138.382726 |
Nuclear repulsion energy | 54.006361 |
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' | 3570 | 3415 | 62.42 | |||
2 | A' | 3151 | 3014 | 2.94 | |||
3 | A' | 1843 | 1763 | 212.57 | |||
4 | A' | 1468 | 1404 | 4.95 | |||
5 | A' | 1048 | 1003 | 218.09 | |||
6 | A' | 938 | 897 | 53.65 | |||
7 | A' | 784 | 750 | 100.77 | |||
8 | A' | 325 | 311 | 17.77 | |||
9 | A" | 3224 | 3084 | 0.79 | |||
10 | A" | 888 | 849 | 59.92 | |||
11 | A" | 695 | 665 | 116.10 | |||
12 | A" | 328 | 314 | 1.28 |
A | B | C |
---|---|---|
6.93630 | 0.26094 | 0.25696 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.413 | 0.000 |
B2 | 0.040 | 0.014 | 0.000 |
O3 | 0.040 | -1.341 | 0.000 |
H4 | 0.040 | 1.991 | 0.923 |
H5 | 0.040 | 1.991 | -0.923 |
H6 | -0.835 | -1.802 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3990 | 2.7532 | 1.0891 | 1.0891 | 3.3317 | B2 | 1.3990 | 1.3542 | 2.1824 | 2.1824 | 2.0155 | O3 | 2.7532 | 1.3542 | 3.4574 | 3.4574 | 0.9889 | H4 | 1.0891 | 2.1824 | 3.4574 | 1.8452 | 4.0010 | H5 | 1.0891 | 2.1824 | 3.4574 | 1.8452 | 4.0010 | H6 | 3.3317 | 2.0155 | 0.9889 | 4.0010 | 4.0010 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 122.101 | |
B2 | C1 | H5 | 122.101 | B2 | O3 | H6 | 117.830 | |
H4 | C1 | H5 | 115.797 |