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 | -475.695687 |
Energy at 298.15K | -475.699888 |
HF Energy | -474.776674 |
Nuclear repulsion energy | 269.200430 |
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 | 3270 | 3038 | 0.00 | |||
2 | Ag | 1599 | 1486 | 0.00 | |||
3 | Ag | 1253 | 1164 | 0.00 | |||
4 | Ag | 1191 | 1106 | 0.00 | |||
5 | Ag | 670 | 622 | 0.00 | |||
6 | Ag | 386 | 358 | 0.00 | |||
7 | Au | 1468 | 1364 | 70.58 | |||
8 | Au | 1265 | 1176 | 418.86 | |||
9 | Au | 219 | 204 | 3.16 | |||
10 | Au | 93 | 86 | 2.88 | |||
11 | Bg | 1497 | 1391 | 0.00 | |||
12 | Bg | 1237 | 1149 | 0.00 | |||
13 | Bg | 519 | 482 | 0.00 | |||
14 | Bu | 3280 | 3047 | 53.62 | |||
15 | Bu | 1412 | 1312 | 42.54 | |||
16 | Bu | 1226 | 1139 | 271.10 | |||
17 | Bu | 580 | 538 | 12.99 | |||
18 | Bu | 440 | 409 | 59.43 |
A | B | C |
---|---|---|
0.17450 | 0.10716 | 0.07027 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.241 | 0.716 | 0.000 |
C2 | 0.241 | -0.716 | 0.000 |
H3 | -1.323 | 0.779 | 0.000 |
H4 | 1.323 | -0.779 | 0.000 |
F5 | 0.241 | 1.330 | 1.086 |
F6 | 0.241 | 1.330 | -1.086 |
F7 | -0.241 | -1.330 | 1.086 |
F8 | -0.241 | -1.330 | -1.086 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5108 | 1.0836 | 2.1639 | 1.3376 | 1.3376 | 2.3161 | 2.3161 | C2 | 1.5108 | 2.1639 | 1.0836 | 2.3161 | 2.3161 | 1.3376 | 1.3376 | H3 | 1.0836 | 2.1639 | 3.0709 | 1.9825 | 1.9825 | 2.6071 | 2.6071 | H4 | 2.1639 | 1.0836 | 3.0709 | 2.6071 | 2.6071 | 1.9825 | 1.9825 | F5 | 1.3376 | 2.3161 | 1.9825 | 2.6071 | 2.1716 | 2.7035 | 3.4677 | F6 | 1.3376 | 2.3161 | 1.9825 | 2.6071 | 2.1716 | 3.4677 | 2.7035 | F7 | 2.3161 | 1.3376 | 2.6071 | 1.9825 | 2.7035 | 3.4677 | 2.1716 | F8 | 2.3161 | 1.3376 | 2.6071 | 1.9825 | 3.4677 | 2.7035 | 2.1716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.976 | C1 | C2 | F7 | 108.650 | |
C1 | C2 | F8 | 108.650 | C2 | C1 | H3 | 111.976 | |
C2 | C1 | F5 | 108.650 | C2 | C1 | F6 | 108.650 | |
H3 | C1 | F5 | 109.483 | H3 | C1 | F6 | 109.483 | |
H4 | C2 | F7 | 109.483 | H4 | C2 | F8 | 109.483 | |
F5 | C1 | F6 | 108.531 | F7 | C2 | F8 | 108.531 |