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 | -139.786269 |
Energy at 298.15K | -139.788415 |
HF Energy | -139.206543 |
Nuclear repulsion energy | 54.936845 |
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' | 3849 | 3707 | ||||
2 | A' | 3186 | 3068 | ||||
3 | A' | 1795 | 1729 | ||||
4 | A' | 1373 | 1323 | ||||
5 | A' | 1001 | 964 | ||||
6 | A' | 938 | 903 | ||||
7 | A' | 654 | 630 | ||||
8 | A' | 341 | 328 | ||||
9 | A" | 3252 | 3131 | ||||
10 | A" | 786 | 757 | ||||
11 | A" | 614 | 591 | ||||
12 | A" | 313 | 301 |
A | B | C |
---|---|---|
6.94472 | 0.26990 | 0.26576 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.392 | 0.000 |
B2 | 0.040 | 0.002 | 0.000 |
O3 | 0.040 | -1.321 | 0.000 |
H4 | 0.040 | 1.957 | 0.918 |
H5 | 0.040 | 1.957 | -0.918 |
H6 | -0.841 | -1.707 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3896 | 2.7127 | 1.0782 | 1.0782 | 3.2216 | B2 | 1.3896 | 1.3231 | 2.1597 | 2.1597 | 1.9230 | O3 | 2.7127 | 1.3231 | 3.4041 | 3.4041 | 0.9620 | H4 | 1.0782 | 2.1597 | 3.4041 | 1.8363 | 3.8788 | H5 | 1.0782 | 2.1597 | 3.4041 | 1.8363 | 3.8788 | H6 | 3.2216 | 1.9230 | 0.9620 | 3.8788 | 3.8788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.618 | |
B2 | C1 | H5 | 121.618 | B2 | O3 | H6 | 113.667 | |
H4 | C1 | H5 | 116.765 |