Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -475.616420 |
Energy at 298.15K | -475.620451 |
HF Energy | -474.644674 |
Nuclear repulsion energy | 266.236892 |
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 | 3156 | 2997 | 0.00 | |||
2 | Ag | 1535 | 1458 | 0.00 | |||
3 | Ag | 1205 | 1145 | 0.00 | |||
4 | Ag | 1155 | 1097 | 0.00 | |||
5 | Ag | 634 | 602 | 0.00 | |||
6 | Ag | 366 | 347 | 0.00 | |||
7 | Au | 1418 | 1347 | 68.03 | |||
8 | Au | 1219 | 1158 | 329.33 | |||
9 | Au | 205 | 195 | 2.45 | |||
10 | Au | 91 | 87 | 2.50 | |||
11 | Bg | 1449 | 1376 | 0.00 | |||
12 | Bg | 1188 | 1129 | 0.00 | |||
13 | Bg | 499 | 473 | 0.00 | |||
14 | Bu | 3165 | 3006 | 50.30 | |||
15 | Bu | 1356 | 1288 | 35.62 | |||
16 | Bu | 1177 | 1118 | 210.28 | |||
17 | Bu | 541 | 514 | 11.11 | |||
18 | Bu | 421 | 400 | 52.99 |
A | B | C |
---|---|---|
0.16875 | 0.10618 | 0.06903 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.247 | 0.715 | 0.000 |
C2 | 0.247 | -0.715 | 0.000 |
H3 | -1.339 | 0.773 | 0.000 |
H4 | 1.339 | -0.773 | 0.000 |
F5 | 0.247 | 1.336 | 1.104 |
F6 | 0.247 | 1.336 | -1.104 |
F7 | -0.247 | -1.336 | 1.104 |
F8 | -0.247 | -1.336 | -1.104 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5127 | 1.0937 | 2.1746 | 1.3596 | 1.3596 | 2.3291 | 2.3291 | C2 | 1.5127 | 2.1746 | 1.0937 | 2.3291 | 2.3291 | 1.3596 | 1.3596 | H3 | 1.0937 | 2.1746 | 3.0922 | 2.0126 | 2.0126 | 2.6190 | 2.6190 | H4 | 2.1746 | 1.0937 | 3.0922 | 2.6190 | 2.6190 | 2.0126 | 2.0126 | F5 | 1.3596 | 2.3291 | 2.0126 | 2.6190 | 2.2085 | 2.7167 | 3.5011 | F6 | 1.3596 | 2.3291 | 2.0126 | 2.6190 | 2.2085 | 3.5011 | 2.7167 | F7 | 2.3291 | 1.3596 | 2.6190 | 2.0126 | 2.7167 | 3.5011 | 2.2085 | F8 | 2.3291 | 1.3596 | 2.6190 | 2.0126 | 3.5011 | 2.7167 | 2.2085 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.093 | C1 | C2 | F7 | 108.247 | |
C1 | C2 | F8 | 108.247 | C2 | C1 | H3 | 112.093 | |
C2 | C1 | F5 | 108.247 | C2 | C1 | F6 | 108.247 | |
H3 | C1 | F5 | 109.773 | H3 | C1 | F6 | 109.773 | |
H4 | C2 | F7 | 109.773 | H4 | C2 | F8 | 109.773 | |
F5 | C1 | F6 | 108.626 | F7 | C2 | F8 | 108.626 |