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 | -276.320757 |
Energy at 298.15K | -276.323039 |
HF Energy | -275.720072 |
Nuclear repulsion energy | 110.691716 |
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 | 3312 | 3108 | 0.00 | |||
2 | Ag | 1818 | 1707 | 0.00 | |||
3 | Ag | 1336 | 1254 | 0.00 | |||
4 | Ag | 1192 | 1119 | 0.00 | |||
5 | Ag | 563 | 529 | 0.00 | |||
6 | Au | 925 | 869 | 59.20 | |||
7 | Au | 347 | 326 | 7.75 | |||
8 | Bg | 802 | 753 | 0.00 | |||
9 | Bu | 3303 | 3100 | 9.35 | |||
10 | Bu | 1343 | 1261 | 34.42 | |||
11 | Bu | 1219 | 1145 | 241.67 | |||
12 | Bu | 318 | 298 | 14.71 |
A | B | C |
---|---|---|
1.89656 | 0.13347 | 0.12470 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.336 | 0.572 | 0.000 |
C2 | 0.336 | -0.572 | 0.000 |
F3 | 0.336 | 1.743 | 0.000 |
F4 | -0.336 | -1.743 | 0.000 |
H5 | -1.414 | 0.668 | 0.000 |
H6 | 1.414 | -0.668 | 0.000 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3264 | 1.3505 | 2.3144 | 1.0822 | 2.1451 | C2 | 1.3264 | 2.3144 | 1.3505 | 2.1451 | 1.0822 | F3 | 1.3505 | 2.3144 | 3.5498 | 2.0537 | 2.6412 | F4 | 2.3144 | 1.3505 | 3.5498 | 2.6412 | 2.0537 | H5 | 1.0822 | 2.1451 | 2.0537 | 2.6412 | 3.1283 | H6 | 2.1451 | 1.0822 | 2.6412 | 2.0537 | 3.1283 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.670 | C1 | C2 | H6 | 125.596 | |
C2 | C1 | F3 | 119.670 | C2 | C1 | H5 | 125.596 | |
F3 | C1 | H5 | 114.734 | F4 | C2 | H6 | 114.734 |