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 anti | 1Ag |
hartrees | |
---|---|
Energy at 0K | -277.621288 |
Energy at 298.15K | |
HF Energy | -276.939817 |
Nuclear repulsion energy | 125.637843 |
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 | 3117 | 2931 | 0.00 | |||
2 | Ag | 1530 | 1439 | 0.00 | |||
3 | Ag | 1488 | 1400 | 0.00 | |||
4 | Ag | 1140 | 1072 | 0.00 | |||
5 | Ag | 1109 | 1043 | 0.00 | |||
6 | Ag | 469 | 441 | 0.00 | |||
7 | Au | 3191 | 3000 | 65.56 | |||
8 | Au | 1255 | 1180 | 5.18 | |||
9 | Au | 822 | 773 | 0.21 | |||
10 | Au | 129 | 122 | 13.12 | |||
11 | Bg | 3167 | 2978 | 0.00 | |||
12 | Bg | 1312 | 1234 | 0.00 | |||
13 | Bg | 1195 | 1124 | 0.00 | |||
14 | Bu | 3119 | 2933 | 61.10 | |||
15 | Bu | 1540 | 1448 | 2.14 | |||
16 | Bu | 1375 | 1293 | 21.14 | |||
17 | Bu | 1139 | 1071 | 191.41 | |||
18 | Bu | 280 | 263 | 18.67 |
A | B | C |
---|---|---|
1.06402 | 0.12926 | 0.12061 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.423 | 0.631 | 0.000 |
C2 | -0.423 | -0.631 | 0.000 |
F3 | -0.423 | 1.723 | 0.000 |
F4 | 0.423 | -1.723 | 0.000 |
H5 | 1.062 | 0.665 | 0.897 |
H6 | 1.062 | 0.665 | -0.897 |
H7 | -1.062 | -0.665 | 0.897 |
H8 | -1.062 | -0.665 | -0.897 |
C1 | C2 | F3 | F4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5203 | 1.3810 | 2.3542 | 1.1018 | 1.1018 | 2.1662 | 2.1662 | C2 | 1.5203 | 2.3542 | 1.3810 | 2.1662 | 2.1662 | 1.1018 | 1.1018 | F3 | 1.3810 | 2.3542 | 3.5479 | 2.0318 | 2.0318 | 2.6299 | 2.6299 | F4 | 2.3542 | 1.3810 | 3.5479 | 2.6299 | 2.6299 | 2.0318 | 2.0318 | H5 | 1.1018 | 2.1662 | 2.0318 | 2.6299 | 1.7942 | 2.5064 | 3.0824 | H6 | 1.1018 | 2.1662 | 2.0318 | 2.6299 | 1.7942 | 3.0824 | 2.5064 | H7 | 2.1662 | 1.1018 | 2.6299 | 2.0318 | 2.5064 | 3.0824 | 1.7942 | H8 | 2.1662 | 1.1018 | 2.6299 | 2.0318 | 3.0824 | 2.5064 | 1.7942 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 108.381 | C1 | C2 | H7 | 110.384 | |
C1 | C2 | H8 | 110.384 | C2 | C1 | F3 | 108.381 | |
C2 | C1 | H5 | 110.384 | C2 | C1 | H6 | 110.384 | |
F3 | C1 | H5 | 109.327 | F3 | C1 | H6 | 109.327 | |
F4 | C2 | H7 | 109.327 | F4 | C2 | H8 | 109.327 | |
H5 | C1 | H6 | 109.017 | H7 | C2 | H8 | 109.017 |