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 | -138.653720 |
Energy at 298.15K | -138.655999 |
HF Energy | -138.383144 |
Nuclear repulsion energy | 54.121445 |
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' | 3616 | 3616 | 72.42 | |||
2 | A' | 3186 | 3186 | 3.58 | |||
3 | A' | 1854 | 1854 | 233.73 | |||
4 | A' | 1479 | 1479 | 5.77 | |||
5 | A' | 1043 | 1043 | 223.81 | |||
6 | A' | 947 | 947 | 55.03 | |||
7 | A' | 782 | 782 | 108.78 | |||
8 | A' | 334 | 334 | 18.62 | |||
9 | A" | 3258 | 3258 | 0.44 | |||
10 | A" | 892 | 892 | 63.37 | |||
11 | A" | 686 | 686 | 119.26 | |||
12 | A" | 330 | 330 | 1.25 |
A | B | C |
---|---|---|
6.99542 | 0.26195 | 0.25793 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.039 | 1.410 | 0.000 |
B2 | 0.039 | 0.014 | 0.000 |
O3 | 0.039 | -1.337 | 0.000 |
H4 | 0.039 | 1.988 | 0.920 |
H5 | 0.039 | 1.988 | -0.920 |
H6 | -0.828 | -1.806 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3966 | 2.7475 | 1.0865 | 1.0865 | 3.3309 | B2 | 1.3966 | 1.3509 | 2.1781 | 2.1781 | 2.0156 | O3 | 2.7475 | 1.3509 | 3.4501 | 3.4501 | 0.9858 | H4 | 1.0865 | 2.1781 | 3.4501 | 1.8406 | 3.9987 | H5 | 1.0865 | 2.1781 | 3.4501 | 1.8406 | 3.9987 | H6 | 3.3309 | 2.0156 | 0.9858 | 3.9987 | 3.9987 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 122.111 | |
B2 | C1 | H5 | 122.111 | B2 | O3 | H6 | 118.372 | |
H4 | C1 | H5 | 115.778 |