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 | -352.862530 |
Energy at 298.15K | -352.866045 |
HF Energy | -352.160629 |
Nuclear repulsion energy | 175.636187 |
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 | 3412 | 3258 | 4.16 | |||
2 | A | 1761 | 1681 | 11.94 | |||
3 | A | 1333 | 1273 | 71.60 | |||
4 | A | 1076 | 1028 | 188.02 | |||
5 | A | 955 | 911 | 39.19 | |||
6 | A | 744 | 710 | 149.30 | |||
7 | A | 621 | 593 | 5.72 | |||
8 | A | 588 | 562 | 31.80 | |||
9 | A | 421 | 402 | 24.82 | |||
10 | A | 332 | 317 | 65.28 | |||
11 | A | 279 | 266 | 29.40 | |||
12 | A | 116 | 111 | 10.82 |
A | B | C |
---|---|---|
0.35458 | 0.14163 | 0.10247 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.657 | 0.094 | 0.002 |
O2 | -0.644 | -0.897 | 0.058 |
O3 | -1.795 | 0.039 | -0.149 |
O4 | 1.722 | -0.584 | -0.022 |
O5 | 0.391 | 1.322 | 0.012 |
H6 | -1.988 | 0.298 | 0.798 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.6367 | 2.4569 | 1.2623 | 1.2564 | 2.7700 | O2 | 1.6367 | 1.4976 | 2.3876 | 2.4490 | 1.9450 | O3 | 2.4569 | 1.4976 | 3.5731 | 2.5393 | 1.0011 | O4 | 1.2623 | 2.3876 | 3.5731 | 2.3247 | 3.9001 | O5 | 1.2564 | 2.4490 | 2.5393 | 2.3247 | 2.7067 | H6 | 2.7700 | 1.9450 | 1.0011 | 3.9001 | 2.7067 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 103.145 | O2 | N1 | O4 | 110.224 | |
O2 | N1 | O5 | 115.036 | O2 | O3 | H6 | 100.337 | |
O4 | N1 | O5 | 134.729 |