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 | -355.084978 |
Energy at 298.15K | -355.088914 |
HF Energy | -354.183909 |
Nuclear repulsion energy | 186.628295 |
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 | 3703 | 3505 | 43.97 | |||
2 | A | 1911 | 1809 | 402.10 | |||
3 | A | 1481 | 1402 | 81.49 | |||
4 | A | 1420 | 1344 | 204.68 | |||
5 | A | 1025 | 971 | 9.96 | |||
6 | A | 864 | 818 | 161.39 | |||
7 | A | 769 | 728 | 14.86 | |||
8 | A | 709 | 671 | 8.25 | |||
9 | A | 544 | 515 | 5.57 | |||
10 | A | 389 | 368 | 39.60 | |||
11 | A | 307 | 291 | 68.10 | |||
12 | A | 131 | 124 | 14.13 |
A | B | C |
---|---|---|
0.40152 | 0.15838 | 0.11518 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.588 | 0.072 | -0.000 |
O2 | -0.556 | -0.760 | 0.098 |
O3 | -1.725 | -0.030 | -0.157 |
O4 | 1.590 | -0.587 | -0.036 |
O5 | 0.415 | 1.261 | 0.010 |
H6 | -1.904 | 0.430 | 0.685 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4179 | 2.3202 | 1.1999 | 1.2016 | 2.6094 | O2 | 1.4179 | 1.4014 | 2.1576 | 2.2440 | 1.8917 | O3 | 2.3202 | 1.4014 | 3.3636 | 2.5046 | 0.9767 | O4 | 1.1999 | 2.1576 | 3.3636 | 2.1902 | 3.7103 | O5 | 1.2016 | 2.2440 | 2.5046 | 2.1902 | 2.5545 | H6 | 2.6094 | 1.8917 | 0.9767 | 3.7103 | 2.5545 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 110.761 | O2 | N1 | O4 | 110.737 | |
O2 | N1 | O5 | 117.643 | O2 | O3 | H6 | 103.968 | |
O4 | N1 | O5 | 131.570 |