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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -132.634037 |
Energy at 298.15K | |
HF Energy | -132.228349 |
Nuclear repulsion energy | 38.617579 |
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' | 4019 | 3739 | 48.40 | |||
2 | A' | 3812 | 3547 | 331.41 | |||
3 | A' | 3722 | 3464 | 2.61 | |||
4 | A' | 3586 | 3337 | 0.91 | |||
5 | A' | 1755 | 1633 | 57.73 | |||
6 | A' | 1733 | 1612 | 33.72 | |||
7 | A' | 1172 | 1091 | 147.15 | |||
8 | A' | 443 | 412 | 108.61 | |||
9 | A' | 195 | 181 | 17.75 | |||
10 | A' | 167 | 155 | 42.08 | |||
11 | A" | 3722 | 3464 | 3.19 | |||
12 | A" | 1730 | 1610 | 18.24 | |||
13 | A" | 687 | 639 | 193.70 | |||
14 | A" | 155 | 144 | 45.03 | |||
15 | A" | 25i | 24i | 70.95 |
A | B | C |
---|---|---|
4.94864 | 0.20466 | 0.20279 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.049 | 0.641 | 0.000 |
O2 | -0.036 | 1.603 | 0.000 |
N3 | -0.036 | -1.429 | 0.000 |
H4 | 0.865 | 1.924 | 0.000 |
H5 | 0.791 | -2.010 | 0.000 |
H6 | -0.580 | -1.685 | 0.813 |
H7 | -0.580 | -1.685 | -0.813 |
H1 | O2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
H1 | 0.9657 | 2.0718 | 1.5208 | 2.7527 | 2.5432 | 2.5432 | O2 | 0.9657 | 3.0320 | 0.9573 | 3.7062 | 3.4304 | 3.4304 | N3 | 2.0718 | 3.0320 | 3.4723 | 1.0109 | 1.0111 | 1.0111 | H4 | 1.5208 | 0.9573 | 3.4723 | 3.9345 | 3.9721 | 3.9721 | H5 | 2.7527 | 3.7062 | 1.0109 | 3.9345 | 1.6271 | 1.6271 | H6 | 2.5432 | 3.4304 | 1.0111 | 3.9721 | 1.6271 | 1.6257 | H7 | 2.5432 | 3.4304 | 1.0111 | 3.9721 | 1.6271 | 1.6257 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 104.538 | H1 | N3 | H5 | 122.695 | |
H1 | N3 | H6 | 105.972 | H1 | N3 | H7 | 105.972 | |
O2 | H1 | N3 | 172.574 | H5 | N3 | H6 | 107.162 | |
H5 | N3 | H7 | 107.162 | H6 | N3 | H7 | 107.011 |