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 | -139.559220 |
Energy at 298.15K | -139.561345 |
HF Energy | -139.160830 |
Nuclear repulsion energy | 54.656135 |
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' | 3888 | 3657 | 177.23 | |||
2 | A' | 3252 | 3059 | 8.00 | |||
3 | A' | 1799 | 1693 | 402.01 | |||
4 | A' | 1401 | 1318 | 0.86 | |||
5 | A' | 985 | 926 | 174.24 | |||
6 | A' | 937 | 882 | 12.09 | |||
7 | A' | 616 | 580 | 106.47 | |||
8 | A' | 337 | 317 | 19.91 | |||
9 | A" | 3347 | 3148 | 0.56 | |||
10 | A" | 810 | 762 | 58.34 | |||
11 | A" | 612 | 576 | 103.93 | |||
12 | A" | 324 | 304 | 1.31 |
A | B | C |
---|---|---|
6.93541 | 0.26691 | 0.26280 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.400 | 0.000 |
B2 | 0.040 | 0.004 | 0.000 |
O3 | 0.040 | -1.327 | 0.000 |
H4 | 0.040 | 1.965 | 0.921 |
H5 | 0.040 | 1.965 | -0.921 |
H6 | -0.838 | -1.731 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3963 | 2.7275 | 1.0805 | 1.0805 | 3.2522 | B2 | 1.3963 | 1.3312 | 2.1669 | 2.1669 | 1.9445 | O3 | 2.7275 | 1.3312 | 3.4190 | 3.4190 | 0.9659 | H4 | 1.0805 | 2.1669 | 3.4190 | 1.8417 | 3.9094 | H5 | 1.0805 | 2.1669 | 3.4190 | 1.8417 | 3.9094 | H6 | 3.2522 | 1.9445 | 0.9659 | 3.9094 | 3.9094 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.540 | |
B2 | C1 | H5 | 121.540 | B2 | O3 | H6 | 114.727 | |
H4 | C1 | H5 | 116.921 |