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 | NULL | 1A' |
hartrees | |
---|---|
Energy at 0K | -252.431310 |
Energy at 298.15K | -252.434873 |
HF Energy | -251.796005 |
Nuclear repulsion energy | 118.367877 |
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' | 3217 | 3055 | 3.47 | |||
2 | A' | 3100 | 2945 | 0.66 | |||
3 | A' | 1967 | 1868 | 238.64 | |||
4 | A' | 1524 | 1447 | 11.95 | |||
5 | A' | 1462 | 1389 | 45.23 | |||
6 | A' | 1280 | 1216 | 202.15 | |||
7 | A' | 1051 | 998 | 27.40 | |||
8 | A' | 877 | 833 | 37.45 | |||
9 | A' | 608 | 578 | 22.70 | |||
10 | A' | 417 | 397 | 0.07 | |||
11 | A" | 3175 | 3015 | 2.42 | |||
12 | A" | 1525 | 1448 | 9.19 | |||
13 | A" | 1106 | 1051 | 9.04 | |||
14 | A" | 578 | 549 | 7.66 | |||
15 | A" | 144 | 137 | 0.10 |
A | B | C |
---|---|---|
0.36442 | 0.32281 | 0.17684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.186 | 0.000 |
C2 | 1.033 | -0.897 | 0.000 |
O3 | 0.152 | 1.368 | 0.000 |
F4 | -1.249 | -0.352 | 0.000 |
H5 | 2.030 | -0.453 | 0.000 |
H6 | 0.898 | -1.528 | 0.884 |
H7 | 0.898 | -1.528 | -0.884 |
C1 | C2 | O3 | F4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4967 | 1.1916 | 1.3600 | 2.1277 | 2.1277 | 2.1277 | C2 | 1.4967 | 2.4300 | 2.3468 | 1.0907 | 1.0949 | 1.0949 | O3 | 1.1916 | 2.4300 | 2.2183 | 2.6152 | 3.1187 | 3.1187 | F4 | 1.3600 | 2.3468 | 2.2183 | 3.2804 | 2.6034 | 2.6034 | H5 | 2.1277 | 1.0907 | 2.6152 | 3.2804 | 1.7940 | 1.7940 | H6 | 2.1277 | 1.0949 | 3.1187 | 2.6034 | 1.7940 | 1.7683 | H7 | 2.1277 | 1.0949 | 3.1187 | 2.6034 | 1.7940 | 1.7683 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.639 | C1 | C2 | H6 | 109.395 | |
C1 | C2 | H7 | 109.395 | C2 | C1 | O3 | 129.003 | |
C2 | C1 | F4 | 110.376 | O3 | C1 | F4 | 120.621 | |
H5 | C2 | H6 | 110.336 | H5 | C2 | H7 | 110.336 | |
H6 | C2 | H7 | 107.708 |