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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -253.907980 |
Energy at 298.15K | |
HF Energy | -253.045253 |
Nuclear repulsion energy | 131.145574 |
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 | 3882 | 3882 | 40.71 | |||
2 | A | 3145 | 3145 | 31.24 | |||
3 | A | 3124 | 3124 | 27.12 | |||
4 | A | 3085 | 3085 | 23.02 | |||
5 | A | 3048 | 3048 | 36.33 | |||
6 | A | 1522 | 1522 | 2.87 | |||
7 | A | 1514 | 1514 | 3.17 | |||
8 | A | 1463 | 1463 | 26.69 | |||
9 | A | 1432 | 1432 | 23.69 | |||
10 | A | 1409 | 1409 | 2.32 | |||
11 | A | 1295 | 1295 | 8.08 | |||
12 | A | 1246 | 1246 | 13.23 | |||
13 | A | 1154 | 1154 | 32.50 | |||
14 | A | 1134 | 1134 | 59.32 | |||
15 | A | 1084 | 1084 | 70.30 | |||
16 | A | 914 | 914 | 14.03 | |||
17 | A | 882 | 882 | 32.76 | |||
18 | A | 524 | 524 | 11.01 | |||
19 | A | 388 | 388 | 100.57 | |||
20 | A | 317 | 317 | 28.51 | |||
21 | A | 155 | 155 | 11.02 |
A | B | C |
---|---|---|
0.53143 | 0.18251 | 0.15235 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.681 | 0.575 | 0.284 |
C2 | -0.718 | 0.555 | -0.281 |
O3 | 1.454 | -0.509 | -0.189 |
F4 | -1.358 | -0.600 | 0.157 |
H5 | 1.182 | 1.487 | -0.038 |
H6 | 0.630 | 0.580 | 1.376 |
H7 | -1.297 | 1.412 | 0.062 |
H8 | -0.699 | 0.526 | -1.370 |
H9 | 0.993 | -1.313 | 0.053 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5083 | 1.4131 | 2.3566 | 1.0896 | 1.0941 | 2.1586 | 2.1537 | 1.9277 | C2 | 1.5083 | 2.4203 | 1.3916 | 2.1304 | 2.1366 | 1.0900 | 1.0891 | 2.5548 | O3 | 1.4131 | 2.4203 | 2.8352 | 2.0200 | 2.0774 | 3.3647 | 2.6645 | 0.9585 | F4 | 2.3566 | 1.3916 | 2.8352 | 3.2938 | 2.6137 | 2.0155 | 2.0086 | 2.4588 | H5 | 1.0896 | 2.1304 | 2.0200 | 3.2938 | 1.7693 | 2.4822 | 2.4970 | 2.8082 | H6 | 1.0941 | 2.1366 | 2.0774 | 2.6137 | 1.7693 | 2.4763 | 3.0512 | 2.3379 | H7 | 2.1586 | 1.0900 | 3.3647 | 2.0155 | 2.4822 | 2.4763 | 1.7871 | 3.5593 | H8 | 2.1537 | 1.0891 | 2.6645 | 2.0086 | 2.4970 | 3.0512 | 1.7871 | 2.8753 | H9 | 1.9277 | 2.5548 | 0.9585 | 2.4588 | 2.8082 | 2.3379 | 3.5593 | 2.8753 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.648 | C1 | C2 | H7 | 111.339 | |
C1 | C2 | H8 | 111.002 | C1 | O3 | H9 | 107.182 | |
C2 | C1 | O3 | 111.844 | C2 | C1 | H5 | 109.115 | |
C2 | C1 | H6 | 109.341 | O3 | C1 | H5 | 106.923 | |
O3 | C1 | H6 | 111.272 |