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 | -139.583523 |
Energy at 298.15K | -139.585690 |
HF Energy | -139.159392 |
Nuclear repulsion energy | 54.430987 |
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' | 3847 | 3644 | 139.22 | |||
2 | A' | 3193 | 3024 | 4.36 | |||
3 | A' | 1792 | 1698 | 311.74 | |||
4 | A' | 1362 | 1290 | 1.03 | |||
5 | A' | 1068 | 1011 | 145.33 | |||
6 | A' | 929 | 880 | 16.86 | |||
7 | A' | 637 | 603 | 67.25 | |||
8 | A' | 340 | 322 | 12.88 | |||
9 | A" | 3285 | 3111 | ||||
10 | A" | 803 | 761 | 36.83 | |||
11 | A" | 632 | 599 | 81.65 | |||
12 | A" | 322 | 305 | 1.18 |
A | B | C |
---|---|---|
6.68264 | 0.26529 | 0.26119 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.404 | 0.000 |
B2 | 0.041 | -0.001 | 0.000 |
O3 | 0.041 | -1.335 | 0.000 |
H4 | 0.041 | 1.975 | 0.934 |
H5 | 0.041 | 1.975 | -0.934 |
H6 | -0.860 | -1.689 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4049 | 2.7382 | 1.0953 | 1.0953 | 3.2210 | B2 | 1.4049 | 1.3333 | 2.1860 | 2.1860 | 1.9129 | O3 | 2.7382 | 1.3333 | 3.4389 | 3.4389 | 0.9680 | H4 | 1.0953 | 2.1860 | 3.4389 | 1.8689 | 3.8869 | H5 | 1.0953 | 2.1860 | 3.4389 | 1.8689 | 3.8869 | H6 | 3.2210 | 1.9129 | 0.9680 | 3.8869 | 3.8869 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.443 | |
B2 | C1 | H5 | 121.443 | B2 | O3 | H6 | 111.470 | |
H4 | C1 | H5 | 117.114 |