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 | -475.736363 |
Energy at 298.15K | -475.740364 |
HF Energy | -474.670575 |
Nuclear repulsion energy | 265.579565 |
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 | 3122 | 3007 | ||||
2 | Ag | 1494 | 1439 | ||||
3 | Ag | 1181 | 1138 | ||||
4 | Ag | 1122 | 1080 | ||||
5 | Ag | 629 | 606 | ||||
6 | Ag | 364 | 351 | ||||
7 | Au | 1373 | 1322 | ||||
8 | Au | 1191 | 1147 | ||||
9 | Au | 203 | 195 | ||||
10 | Au | 83 | 80 | ||||
11 | Bg | 1399 | 1348 | ||||
12 | Bg | 1159 | 1117 | ||||
13 | Bg | 487 | 469 | ||||
14 | Bu | 3132 | 3016 | ||||
15 | Bu | 1322 | 1274 | ||||
16 | Bu | 1149 | 1107 | ||||
17 | Bu | 546 | 526 | ||||
18 | Bu | 407 | 392 |
A | B | C |
---|---|---|
0.16905 | 0.10488 | 0.06853 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.245 | 0.722 | 0.000 |
C2 | 0.245 | -0.722 | 0.000 |
H3 | -1.347 | 0.776 | 0.000 |
H4 | 1.347 | -0.776 | 0.000 |
F5 | 0.245 | 1.344 | 1.103 |
F6 | 0.245 | 1.344 | -1.103 |
F7 | -0.245 | -1.344 | 1.103 |
F8 | -0.245 | -1.344 | -1.103 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5239 | 1.1037 | 2.1859 | 1.3583 | 1.3583 | 2.3421 | 2.3421 | C2 | 1.5239 | 2.1859 | 1.1037 | 2.3421 | 2.3421 | 1.3583 | 1.3583 | H3 | 1.1037 | 2.1859 | 3.1097 | 2.0188 | 2.0188 | 2.6322 | 2.6322 | H4 | 2.1859 | 1.1037 | 3.1097 | 2.6322 | 2.6322 | 2.0188 | 2.0188 | F5 | 1.3583 | 2.3421 | 2.0188 | 2.6322 | 2.2064 | 2.7332 | 3.5126 | F6 | 1.3583 | 2.3421 | 2.0188 | 2.6322 | 2.2064 | 3.5126 | 2.7332 | F7 | 2.3421 | 1.3583 | 2.6322 | 2.0188 | 2.7332 | 3.5126 | 2.2064 | F8 | 2.3421 | 1.3583 | 2.6322 | 2.0188 | 3.5126 | 2.7332 | 2.2064 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.583 | C1 | C2 | F7 | 108.561 | |
C1 | C2 | F8 | 108.561 | C2 | C1 | H3 | 111.583 | |
C2 | C1 | F5 | 108.561 | C2 | C1 | F6 | 108.561 | |
H3 | C1 | F5 | 109.729 | H3 | C1 | F6 | 109.729 | |
H4 | C2 | F7 | 109.729 | H4 | C2 | F8 | 109.729 | |
F5 | C1 | F6 | 108.615 | F7 | C2 | F8 | 108.615 |