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 | -139.612499 |
Energy at 298.15K | -139.614664 |
HF Energy | -139.188901 |
Nuclear repulsion energy | 54.870219 |
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' | 3883 | 3689 | 164.20 | |||
2 | A' | 3205 | 3045 | 9.96 | |||
3 | A' | 1812 | 1722 | 328.00 | |||
4 | A' | 1365 | 1297 | 3.68 | |||
5 | A' | 1057 | 1004 | 152.83 | |||
6 | A' | 942 | 895 | 14.14 | |||
7 | A' | 614 | 584 | 88.08 | |||
8 | A' | 365 | 347 | 17.48 | |||
9 | A" | 3296 | 3132 | 0.31 | |||
10 | A" | 782 | 743 | 47.55 | |||
11 | A" | 624 | 593 | 84.97 | |||
12 | A" | 317 | 301 | 0.73 |
A | B | C |
---|---|---|
6.81870 | 0.26959 | 0.26546 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.392 | 0.000 |
B2 | 0.041 | 0.001 | 0.000 |
O3 | 0.041 | -1.324 | 0.000 |
H4 | 0.041 | 1.958 | 0.924 |
H5 | 0.041 | 1.958 | -0.924 |
H6 | -0.853 | -1.682 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3914 | 2.7159 | 1.0836 | 1.0836 | 3.2013 | B2 | 1.3914 | 1.3245 | 2.1643 | 2.1643 | 1.9052 | O3 | 2.7159 | 1.3245 | 3.4092 | 3.4092 | 0.9628 | H4 | 1.0836 | 2.1643 | 3.4092 | 1.8485 | 3.8601 | H5 | 1.0836 | 2.1643 | 3.4092 | 1.8485 | 3.8601 | H6 | 3.2013 | 1.9052 | 0.9628 | 3.8601 | 3.8601 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.466 | |
B2 | C1 | H5 | 121.466 | B2 | O3 | H6 | 111.839 | |
H4 | C1 | H5 | 117.068 |