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 | -475.597321 |
Energy at 298.15K | -475.601335 |
HF Energy | -474.644233 |
Nuclear repulsion energy | 265.992655 |
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 | 3186 | 3002 | 0.00 | |||
2 | Ag | 1531 | 1442 | 0.00 | |||
3 | Ag | 1206 | 1137 | 0.00 | |||
4 | Ag | 1149 | 1083 | 0.00 | |||
5 | Ag | 629 | 593 | 0.00 | |||
6 | Ag | 364 | 343 | 0.00 | |||
7 | Au | 1418 | 1336 | 57.67 | |||
8 | Au | 1203 | 1134 | 339.91 | |||
9 | Au | 204 | 192 | 2.36 | |||
10 | Au | 92 | 87 | 2.35 | |||
11 | Bg | 1448 | 1364 | 0.00 | |||
12 | Bg | 1170 | 1102 | 0.00 | |||
13 | Bg | 496 | 467 | 0.00 | |||
14 | Bu | 3196 | 3011 | 49.19 | |||
15 | Bu | 1357 | 1279 | 33.24 | |||
16 | Bu | 1167 | 1100 | 205.40 | |||
17 | Bu | 536 | 505 | 10.25 | |||
18 | Bu | 419 | 395 | 51.27 |
A | B | C |
---|---|---|
0.16787 | 0.10634 | 0.06895 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.247 | 0.714 | 0.000 |
C2 | 0.247 | -0.714 | 0.000 |
H3 | -1.337 | 0.772 | 0.000 |
H4 | 1.337 | -0.772 | 0.000 |
F5 | 0.247 | 1.335 | 1.107 |
F6 | 0.247 | 1.335 | -1.107 |
F7 | -0.247 | -1.335 | 1.107 |
F8 | -0.247 | -1.335 | -1.107 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5106 | 1.0917 | 2.1721 | 1.3624 | 1.3624 | 2.3287 | 2.3287 | C2 | 1.5106 | 2.1721 | 1.0917 | 2.3287 | 2.3287 | 1.3624 | 1.3624 | H3 | 1.0917 | 2.1721 | 3.0883 | 2.0130 | 2.0130 | 2.6182 | 2.6182 | H4 | 2.1721 | 1.0917 | 3.0883 | 2.6182 | 2.6182 | 2.0130 | 2.0130 | F5 | 1.3624 | 2.3287 | 2.0130 | 2.6182 | 2.2149 | 2.7149 | 3.5038 | F6 | 1.3624 | 2.3287 | 2.0130 | 2.6182 | 2.2149 | 3.5038 | 2.7149 | F7 | 2.3287 | 1.3624 | 2.6182 | 2.0130 | 2.7149 | 3.5038 | 2.2149 | F8 | 2.3287 | 1.3624 | 2.6182 | 2.0130 | 3.5038 | 2.7149 | 2.2149 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 112.166 | C1 | C2 | F7 | 108.193 | |
C1 | C2 | F8 | 108.193 | C2 | C1 | H3 | 112.166 | |
C2 | C1 | F5 | 108.193 | C2 | C1 | F6 | 108.193 | |
H3 | C1 | F5 | 109.730 | H3 | C1 | F6 | 109.730 | |
H4 | C2 | F7 | 109.730 | H4 | C2 | F8 | 109.730 | |
F5 | C1 | F6 | 108.752 | F7 | C2 | F8 | 108.752 |