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 | -475.620470 |
Energy at 298.15K | -475.624452 |
HF Energy | -474.643556 |
Nuclear repulsion energy | 265.395655 |
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 | 3131 | 3012 | ||||
2 | Ag | 1515 | 1458 | ||||
3 | Ag | 1191 | 1146 | ||||
4 | Ag | 1140 | 1097 | ||||
5 | Ag | 625 | 601 | ||||
6 | Ag | 360 | 346 | ||||
7 | Au | 1405 | 1351 | ||||
8 | Au | 1199 | 1153 | ||||
9 | Au | 201 | 193 | ||||
10 | Au | 89 | 85 | ||||
11 | Bg | 1435 | 1381 | ||||
12 | Bg | 1167 | 1123 | ||||
13 | Bg | 492 | 473 | ||||
14 | Bu | 3140 | 3021 | ||||
15 | Bu | 1341 | 1290 | ||||
16 | Bu | 1159 | 1115 | ||||
17 | Bu | 532 | 512 | ||||
18 | Bu | 416 | 401 |
A | B | C |
---|---|---|
0.16747 | 0.10565 | 0.06862 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.248 | 0.717 | 0.000 |
C2 | 0.248 | -0.717 | 0.000 |
H3 | -1.342 | 0.776 | 0.000 |
H4 | 1.342 | -0.776 | 0.000 |
F5 | 0.248 | 1.339 | 1.109 |
F6 | 0.248 | 1.339 | -1.109 |
F7 | -0.248 | -1.339 | 1.109 |
F8 | -0.248 | -1.339 | -1.109 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5164 | 1.0958 | 2.1802 | 1.3644 | 1.3644 | 2.3356 | 2.3356 | C2 | 1.5164 | 2.1802 | 1.0958 | 2.3356 | 2.3356 | 1.3644 | 1.3644 | H3 | 1.0958 | 2.1802 | 3.0997 | 2.0182 | 2.0182 | 2.6264 | 2.6264 | H4 | 2.1802 | 1.0958 | 3.0997 | 2.6264 | 2.6264 | 2.0182 | 2.0182 | F5 | 1.3644 | 2.3356 | 2.0182 | 2.6264 | 2.2171 | 2.7236 | 3.5119 | F6 | 1.3644 | 2.3356 | 2.0182 | 2.6264 | 2.2171 | 3.5119 | 2.7236 | F7 | 2.3356 | 1.3644 | 2.6264 | 2.0182 | 2.7236 | 3.5119 | 2.2171 | F8 | 2.3356 | 1.3644 | 2.6264 | 2.0182 | 3.5119 | 2.7236 | 2.2171 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.145 | C1 | C2 | F7 | 108.216 | |
C1 | C2 | F8 | 108.216 | C2 | C1 | H3 | 112.145 | |
C2 | C1 | F5 | 108.216 | C2 | C1 | F6 | 108.216 | |
H3 | C1 | F5 | 109.754 | H3 | C1 | F6 | 109.754 | |
H4 | C2 | F7 | 109.754 | H4 | C2 | F8 | 109.754 | |
F5 | C1 | F6 | 108.676 | F7 | C2 | F8 | 108.676 |