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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -272.138094 |
Energy at 298.15K | -272.140187 |
HF Energy | -271.982390 |
Nuclear repulsion energy | 108.175873 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3484 | 3038 | 0.00 | |||
2 | Ag | 1849 | 1612 | 0.00 | |||
3 | Ag | 1393 | 1215 | 0.00 | |||
4 | Ag | 1240 | 1081 | 0.00 | |||
5 | Ag | 561 | 489 | 0.00 | |||
6 | Au | 1029 | 897 | 17.31 | |||
7 | Au | 330 | 288 | 1.95 | |||
8 | Bg | 781 | 681 | 0.00 | |||
9 | Bu | 3474 | 3029 | 14.77 | |||
10 | Bu | 1446 | 1260 | 45.97 | |||
11 | Bu | 1281 | 1117 | 26.99 | |||
12 | Bu | 311 | 271 | 4.26 |
A | B | C |
---|---|---|
1.90473 | 0.12560 | 0.11783 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.330 | 0.596 | 0.000 |
C2 | 0.330 | -0.596 | 0.000 |
F3 | 0.330 | 1.798 | 0.000 |
F4 | -0.330 | -1.798 | 0.000 |
H5 | -1.436 | 0.647 | 0.000 |
H6 | 1.436 | -0.647 | 0.000 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3626 | 1.3713 | 2.3936 | 1.1069 | 2.1595 | C2 | 1.3626 | 2.3936 | 1.3713 | 2.1595 | 1.1069 | F3 | 1.3713 | 2.3936 | 3.6555 | 2.1080 | 2.6829 | F4 | 2.3936 | 1.3713 | 3.6555 | 2.6829 | 2.1080 | H5 | 1.1069 | 2.1595 | 2.1080 | 2.6829 | 3.1497 | H6 | 2.1595 | 1.1069 | 2.6829 | 2.1080 | 3.1497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.216 | C1 | C2 | H6 | 121.625 | |
C2 | C1 | F3 | 122.216 | C2 | C1 | H5 | 121.625 | |
F3 | C1 | H5 | 116.159 | F4 | C2 | H6 | 116.159 |