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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.561853 |
Energy at 298.15K | -132.566212 |
Nuclear repulsion energy | 11.894243 |
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' | 3872 | 3652 | 61.34 | |||
2 | A' | 3658 | 3449 | 5.14 | |||
3 | A' | 3633 | 3426 | 358.25 | |||
4 | A' | 3504 | 3305 | 3.35 | |||
5 | A' | 1787 | 1685 | 72.80 | |||
6 | A' | 1752 | 1652 | 31.33 | |||
7 | A' | 1212 | 1143 | 203.89 | |||
8 | A' | 454 | 428 | 118.98 | |||
9 | A' | 205 | 193 | 44.82 | |||
10 | A' | 167 | 158 | 30.63 | |||
11 | A" | 3656 | 3448 | 5.74 | |||
12 | A" | 1749 | 1649 | 23.03 | |||
13 | A" | 718 | 677 | 207.45 | |||
14 | A" | 194 | 183 | 59.38 | |||
15 | A" | 9 | 9 | 77.67 |
A | B | C |
---|---|---|
4.92165 | 0.19965 | 0.19790 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.044 | 0.625 | 0.000 |
O2 | -0.037 | 1.602 | 0.000 |
N3 | -0.037 | -1.422 | 0.000 |
H4 | 0.880 | 1.912 | 0.000 |
H5 | 0.793 | -2.012 | 0.000 |
H6 | -0.584 | -1.691 | 0.815 |
H7 | -0.584 | -1.691 | -0.815 |
H1 | O2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9796 | 2.0493 | 1.5340 | 2.7413 | 2.5349 | 2.5349 | O2 | 0.9796 | 3.0239 | 0.9675 | 3.7074 | 3.4361 | 3.4361 | N3 | 2.0493 | 3.0239 | 3.4580 | 1.0174 | 1.0177 | 1.0177 | H4 | 1.5340 | 0.9675 | 3.4580 | 3.9250 | 3.9737 | 3.9737 | H5 | 2.7413 | 3.7074 | 1.0174 | 3.9250 | 1.6311 | 1.6311 | H6 | 2.5349 | 3.4361 | 1.0177 | 3.9737 | 1.6311 | 1.6299 | H7 | 2.5349 | 3.4361 | 1.0177 | 3.9737 | 1.6311 | 1.6299 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 103.971 | H1 | N3 | H5 | 123.147 | |
H1 | N3 | H6 | 106.587 | H1 | N3 | H7 | 106.587 | |
O2 | H1 | N3 | 172.980 | H5 | N3 | H6 | 106.542 | |
H5 | N3 | H7 | 106.542 | H6 | N3 | H7 | 106.417 |