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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -276.310103 |
Energy at 298.15K | -276.312461 |
HF Energy | -275.719066 |
Nuclear repulsion energy | 113.134470 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3319 | 3130 | 8.26 | |||
2 | A1 | 1801 | 1698 | 39.79 | |||
3 | A1 | 1311 | 1236 | 28.75 | |||
4 | A1 | 1046 | 986 | 60.77 | |||
5 | A1 | 227 | 214 | 2.35 | |||
6 | A2 | 828 | 780 | 0.00 | |||
7 | A2 | 494 | 466 | 0.00 | |||
8 | B1 | 801 | 755 | 33.42 | |||
9 | B2 | 3295 | 3108 | 1.52 | |||
10 | B2 | 1440 | 1358 | 27.82 | |||
11 | B2 | 1167 | 1100 | 93.66 | |||
12 | B2 | 770 | 726 | 28.41 |
A | B | C |
---|---|---|
0.69325 | 0.19562 | 0.15257 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.666 | 0.582 |
C2 | 0.000 | -0.666 | 0.582 |
F3 | 0.000 | 1.389 | -0.554 |
F4 | 0.000 | -1.389 | -0.554 |
H5 | 0.000 | 1.252 | 1.494 |
H6 | 0.000 | -1.252 | 1.494 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3328 | 1.3459 | 2.3481 | 1.0837 | 2.1238 | C2 | 1.3328 | 2.3481 | 1.3459 | 2.1238 | 1.0837 | F3 | 1.3459 | 2.3481 | 2.7779 | 2.0521 | 3.3414 | F4 | 2.3481 | 1.3459 | 2.7779 | 3.3414 | 2.0521 | H5 | 1.0837 | 2.1238 | 2.0521 | 3.3414 | 2.5033 | H6 | 2.1238 | 1.0837 | 3.3414 | 2.0521 | 2.5033 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.471 | C1 | C2 | H6 | 122.689 | |
C2 | C1 | F3 | 122.471 | C2 | C1 | H5 | 122.689 | |
F3 | C1 | H5 | 114.839 | F4 | C2 | H6 | 114.839 |