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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -639.111256 |
Energy at 298.15K | |
HF Energy | -638.550980 |
Nuclear repulsion energy | 268.968718 |
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 | 3618 | 3455 | 9.84 | |||
2 | A | 1286 | 1228 | 152.08 | |||
3 | A | 1040 | 993 | 114.77 | |||
4 | A | 796 | 760 | 59.97 | |||
5 | A | 455 | 435 | 70.94 | |||
6 | A | 113 | 108 | 338.33 | |||
7 | E | 3617 | 3453 | 108.69 | |||
7 | E | 3617 | 3453 | 108.69 | |||
8 | E | 1114 | 1064 | 84.05 | |||
8 | E | 1114 | 1064 | 84.05 | |||
9 | E | 900 | 860 | 267.74 | |||
9 | E | 900 | 860 | 267.74 | |||
10 | E | 426 | 406 | 81.39 | |||
10 | E | 426 | 406 | 81.39 | |||
11 | E | 341 | 326 | 1.08 | |||
11 | E | 341 | 326 | 1.08 | |||
12 | E | 146i | 140i | 82.21 | |||
12 | E | 146i | 140i | 82.21 |
A | B | C |
---|---|---|
0.14217 | 0.13532 | 0.13532 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.158 |
O2 | 0.000 | 0.000 | 1.704 |
O3 | 0.000 | 1.475 | -0.600 |
O4 | 1.278 | -0.738 | -0.600 |
O5 | -1.278 | -0.738 | -0.600 |
H6 | 0.838 | 1.994 | -0.534 |
H7 | 1.308 | -1.723 | -0.534 |
H8 | -2.146 | -0.271 | -0.534 |
P1 | O2 | O3 | O4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
P1 | 1.5460 | 1.6583 | 1.6583 | 1.6583 | 2.2710 | 2.2710 | 2.2710 | O2 | 1.5460 | 2.7353 | 2.7353 | 2.7353 | 3.1123 | 3.1123 | 3.1123 | O3 | 1.6583 | 2.7353 | 2.5552 | 2.5552 | 0.9881 | 3.4559 | 2.7674 | O4 | 1.6583 | 2.7353 | 2.5552 | 2.5552 | 2.7674 | 0.9881 | 3.4559 | O5 | 1.6583 | 2.7353 | 2.5552 | 2.5552 | 3.4559 | 2.7674 | 0.9881 | H6 | 2.2710 | 3.1123 | 0.9881 | 2.7674 | 3.4559 | 3.7465 | 3.7465 | H7 | 2.2710 | 3.1123 | 3.4559 | 0.9881 | 2.7674 | 3.7465 | 3.7465 | H8 | 2.2710 | 3.1123 | 2.7674 | 3.4559 | 0.9881 | 3.7465 | 3.7465 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | O3 | H6 | 115.894 | P1 | O4 | H7 | 115.894 | |
P1 | O5 | H8 | 115.894 | O2 | P1 | O3 | 117.177 | |
O2 | P1 | O4 | 117.177 | O2 | P1 | O5 | 117.177 | |
O3 | P1 | O4 | 100.783 | O3 | P1 | O5 | 100.783 | |
O4 | P1 | O5 | 100.783 |