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 | -169.386505 |
Energy at 298.15K | -169.390901 |
HF Energy | -168.836880 |
Nuclear repulsion energy | 74.256463 |
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 | 3422 | 3422 | 2.07 | |||
2 | A | 3222 | 3222 | 18.44 | |||
3 | A | 3121 | 3121 | 28.64 | |||
4 | A | 1543 | 1543 | 1.73 | |||
5 | A | 1363 | 1363 | 22.87 | |||
6 | A | 1281 | 1281 | 33.11 | |||
7 | A | 1257 | 1257 | 9.93 | |||
8 | A | 1229 | 1229 | 2.31 | |||
9 | A | 1093 | 1093 | 8.32 | |||
10 | A | 980 | 980 | 16.69 | |||
11 | A | 916 | 916 | 31.69 | |||
12 | A | 742 | 742 | 4.97 |
A | B | C |
---|---|---|
0.87327 | 0.80441 | 0.48134 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.688 | -0.342 | 0.017 |
N2 | -0.742 | -0.446 | -0.162 |
O3 | -0.026 | 0.870 | 0.020 |
H4 | 1.133 | -0.633 | 0.976 |
H5 | 1.288 | -0.542 | -0.877 |
H6 | -1.147 | -0.606 | 0.771 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4451 | 1.4066 | 1.0967 | 1.0949 | 2.0012 | N2 | 1.4451 | 1.5087 | 2.2016 | 2.1543 | 1.0292 | O3 | 1.4066 | 1.5087 | 2.1254 | 2.1272 | 1.9990 | H4 | 1.0967 | 2.2016 | 2.1254 | 1.8617 | 2.2894 | H5 | 1.0949 | 2.1543 | 2.1272 | 1.8617 | 2.9404 | H6 | 2.0012 | 1.0292 | 1.9990 | 2.2894 | 2.9404 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 56.827 | C1 | N2 | H6 | 106.746 | |
C1 | O3 | N2 | 59.309 | N2 | C1 | O3 | 63.864 | |
N2 | C1 | H4 | 119.393 | N2 | C1 | H5 | 115.326 | |
O3 | C1 | H4 | 115.661 | O3 | C1 | H5 | 115.944 | |
O3 | N2 | H6 | 102.284 | H4 | C1 | H5 | 116.307 |