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 | -191.855167 |
Energy at 298.15K | -191.860606 |
HF Energy | -191.163101 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 80.345107 |
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 | 3940 | 3749 | 95.17 | |||
2 | A | 3875 | 3687 | 49.55 | |||
3 | A | 3721 | 3541 | 325.21 | |||
4 | A | 3206 | 3051 | 12.97 | |||
5 | A | 3156 | 3003 | 31.58 | |||
6 | A | 3077 | 2928 | 41.57 | |||
7 | A | 1671 | 1590 | 41.71 | |||
8 | A | 1534 | 1460 | 5.29 | |||
9 | A | 1522 | 1448 | 3.80 | |||
10 | A | 1500 | 1427 | 3.23 | |||
11 | A | 1380 | 1313 | 23.34 | |||
12 | A | 1193 | 1135 | 0.35 | |||
13 | A | 1094 | 1041 | 3.63 | |||
14 | A | 1059 | 1008 | 122.39 | |||
15 | A | 643 | 612 | 115.03 | |||
16 | A | 378 | 359 | 47.18 | |||
17 | A | 292 | 278 | 145.46 | |||
18 | A | 190 | 181 | 4.46 | |||
19 | A | 116 | 111 | 113.60 | |||
20 | A | 63 | 60 | 13.26 | |||
21 | A | 43 | 41 | 19.37 |
A | B | C |
---|---|---|
0.87265 | 0.14885 | 0.13241 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.120 | 0.331 | 0.146 |
O2 | -1.931 | -0.125 | -0.120 |
O3 | 0.766 | 0.750 | 0.136 |
H4 | -2.363 | -0.330 | 0.710 |
H5 | 0.748 | 1.157 | -0.735 |
C6 | 1.294 | -0.571 | -0.022 |
H7 | 2.274 | -0.550 | -0.495 |
H8 | 1.399 | -0.981 | 0.977 |
H9 | 0.618 | -1.201 | -0.596 |
H1 | O2 | O3 | H4 | H5 | C6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
H1 | 0.9683 | 1.9317 | 1.5170 | 2.2246 | 2.5822 | 3.5646 | 2.9586 | 2.4320 | O2 | 0.9683 | 2.8472 | 0.9581 | 3.0335 | 3.2580 | 4.2438 | 3.6095 | 2.8077 | O3 | 1.9317 | 2.8472 | 3.3601 | 0.9614 | 1.4308 | 2.0887 | 2.0257 | 2.0882 | H4 | 1.5170 | 0.9581 | 3.3601 | 3.7393 | 3.7381 | 4.7969 | 3.8277 | 3.3693 | H5 | 2.2246 | 3.0335 | 0.9614 | 3.7393 | 1.9476 | 2.3027 | 2.8154 | 2.3657 | C6 | 2.5822 | 3.2580 | 1.4308 | 3.7381 | 1.9476 | 1.0885 | 1.0846 | 1.0882 | H7 | 3.5646 | 4.2438 | 2.0887 | 4.7969 | 2.3027 | 1.0885 | 1.7660 | 1.7824 | H8 | 2.9586 | 3.6095 | 2.0257 | 3.8277 | 2.8154 | 1.0846 | 1.7660 | 1.7697 | H9 | 2.4320 | 2.8077 | 2.0882 | 3.3693 | 2.3657 | 1.0882 | 1.7824 | 1.7697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | H4 | 103.907 | H1 | O3 | H5 | 94.525 | |
H1 | O3 | C6 | 99.257 | O2 | H1 | O3 | 156.777 | |
O3 | C6 | H7 | 111.280 | O3 | C6 | H8 | 106.473 | |
O3 | C6 | H9 | 111.264 | H5 | O3 | C6 | 107.381 | |
H7 | C6 | H8 | 108.708 | H7 | C6 | H9 | 109.933 | |
H8 | C6 | H9 | 109.071 |