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 | -475.578139 |
Energy at 298.15K | -475.582144 |
HF Energy | -474.643880 |
Nuclear repulsion energy | 265.650832 |
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 | 3186 | 3004 | 0.00 | |||
2 | Ag | 1529 | 1442 | 0.00 | |||
3 | Ag | 1204 | 1136 | 0.00 | |||
4 | Ag | 1148 | 1082 | 0.00 | |||
5 | Ag | 628 | 592 | 0.00 | |||
6 | Ag | 362 | 341 | 0.00 | |||
7 | Au | 1418 | 1337 | 56.59 | |||
8 | Au | 1201 | 1132 | 341.02 | |||
9 | Au | 203 | 191 | 2.34 | |||
10 | Au | 92 | 87 | 2.37 | |||
11 | Bg | 1447 | 1365 | 0.00 | |||
12 | Bg | 1168 | 1101 | 0.00 | |||
13 | Bg | 494 | 466 | 0.00 | |||
14 | Bu | 3195 | 3013 | 48.96 | |||
15 | Bu | 1356 | 1279 | 33.24 | |||
16 | Bu | 1164 | 1098 | 206.07 | |||
17 | Bu | 534 | 504 | 10.28 | |||
18 | Bu | 418 | 395 | 51.36 |
A | B | C |
---|---|---|
0.16750 | 0.10600 | 0.06875 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.243 | 0.719 | 0.000 |
C2 | 0.243 | -0.719 | 0.000 |
H3 | -1.336 | 0.763 | 0.000 |
H4 | 1.336 | -0.763 | 0.000 |
F5 | 0.243 | 1.336 | 1.111 |
F6 | 0.243 | 1.336 | -1.111 |
F7 | -0.243 | -1.336 | 1.111 |
F8 | -0.243 | -1.336 | -1.111 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5177 | 1.0943 | 2.1653 | 1.3607 | 1.3607 | 2.3365 | 2.3365 | C2 | 1.5177 | 2.1653 | 1.0943 | 2.3365 | 2.3365 | 1.3607 | 1.3607 | H3 | 1.0943 | 2.1653 | 3.0771 | 2.0142 | 2.0142 | 2.6146 | 2.6146 | H4 | 2.1653 | 1.0943 | 3.0771 | 2.6146 | 2.6146 | 2.0142 | 2.0142 | F5 | 1.3607 | 2.3365 | 2.0142 | 2.6146 | 2.2222 | 2.7165 | 3.5097 | F6 | 1.3607 | 2.3365 | 2.0142 | 2.6146 | 2.2222 | 3.5097 | 2.7165 | F7 | 2.3365 | 1.3607 | 2.6146 | 2.0142 | 2.7165 | 3.5097 | 2.2222 | F8 | 2.3365 | 1.3607 | 2.6146 | 2.0142 | 3.5097 | 2.7165 | 2.2222 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.944 | C1 | C2 | F7 | 108.407 | |
C1 | C2 | F8 | 108.407 | C2 | C1 | H3 | 110.944 | |
C2 | C1 | F5 | 108.407 | C2 | C1 | F6 | 108.407 | |
H3 | C1 | F5 | 109.781 | H3 | C1 | F6 | 109.781 | |
H4 | C2 | F7 | 109.781 | H4 | C2 | F8 | 109.781 | |
F5 | C1 | F6 | 109.487 | F7 | C2 | F8 | 109.487 |