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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -472.652429 |
Energy at 298.15K | -472.656414 |
HF Energy | -472.074560 |
Nuclear repulsion energy | 263.636619 |
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 | 3254 | 3041 | 0.00 | |||
2 | Ag | 1558 | 1456 | 0.00 | |||
3 | Ag | 1204 | 1125 | 0.00 | |||
4 | Ag | 1142 | 1067 | 0.00 | |||
5 | Ag | 619 | 578 | 0.00 | |||
6 | Ag | 358 | 334 | 0.00 | |||
7 | Au | 1479 | 1382 | 63.34 | |||
8 | Au | 1257 | 1174 | 215.85 | |||
9 | Au | 190 | 178 | 4.26 | |||
10 | Au | 89 | 83 | 3.12 | |||
11 | Bg | 1499 | 1401 | 0.00 | |||
12 | Bg | 1216 | 1136 | 0.00 | |||
13 | Bg | 492 | 459 | 0.00 | |||
14 | Bu | 3268 | 3054 | 42.73 | |||
15 | Bu | 1411 | 1318 | 32.97 | |||
16 | Bu | 1178 | 1101 | 167.77 | |||
17 | Bu | 530 | 495 | 17.53 | |||
18 | Bu | 403 | 377 | 71.00 |
A | B | C |
---|---|---|
0.16287 | 0.10571 | 0.06785 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.251 | 0.712 | 0.000 |
C2 | 0.251 | -0.712 | 0.000 |
H3 | -1.332 | 0.748 | 0.000 |
H4 | 1.332 | -0.748 | 0.000 |
F5 | 0.251 | 1.339 | 1.125 |
F6 | 0.251 | 1.339 | -1.125 |
F7 | -0.251 | -1.339 | 1.125 |
F8 | -0.251 | -1.339 | -1.125 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5092 | 1.0816 | 2.1528 | 1.3827 | 1.3827 | 2.3395 | 2.3395 | C2 | 1.5092 | 2.1528 | 1.0816 | 2.3395 | 2.3395 | 1.3827 | 1.3827 | H3 | 1.0816 | 2.1528 | 3.0547 | 2.0300 | 2.0300 | 2.6059 | 2.6059 | H4 | 2.1528 | 1.0816 | 3.0547 | 2.6059 | 2.6059 | 2.0300 | 2.0300 | F5 | 1.3827 | 2.3395 | 2.0300 | 2.6059 | 2.2507 | 2.7252 | 3.5345 | F6 | 1.3827 | 2.3395 | 2.0300 | 2.6059 | 2.2507 | 3.5345 | 2.7252 | F7 | 2.3395 | 1.3827 | 2.6059 | 2.0300 | 2.7252 | 3.5345 | 2.2507 | F8 | 2.3395 | 1.3827 | 2.6059 | 2.0300 | 3.5345 | 2.7252 | 2.2507 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.319 | C1 | C2 | F7 | 107.914 | |
C1 | C2 | F8 | 107.914 | C2 | C1 | H3 | 111.319 | |
C2 | C1 | F5 | 107.914 | C2 | C1 | F6 | 107.914 | |
H3 | C1 | F5 | 110.328 | H3 | C1 | F6 | 110.328 | |
H4 | C2 | F7 | 110.328 | H4 | C2 | F8 | 110.328 | |
F5 | C1 | F6 | 108.953 | F7 | C2 | F8 | 108.953 |