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 | -476.156442 |
Energy at 298.15K | -476.160495 |
HF Energy | -474.834913 |
Nuclear repulsion energy | 267.033526 |
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 | 3154 | 2994 | 0.00 | |||
2 | Ag | 1503 | 1427 | 0.00 | |||
3 | Ag | 1192 | 1132 | 0.00 | |||
4 | Ag | 1136 | 1079 | 0.00 | |||
5 | Ag | 636 | 604 | 0.00 | |||
6 | Ag | 368 | 350 | 0.00 | |||
7 | Au | 1380 | 1311 | 35.23 | |||
8 | Au | 1187 | 1127 | 384.10 | |||
9 | Au | 208 | 198 | 2.33 | |||
10 | Au | 87 | 83 | 2.09 | |||
11 | Bg | 1408 | 1337 | 0.00 | |||
12 | Bg | 1151 | 1093 | 0.00 | |||
13 | Bg | 492 | 467 | 0.00 | |||
14 | Bu | 3165 | 3005 | 38.65 | |||
15 | Bu | 1350 | 1281 | 26.77 | |||
16 | Bu | 1162 | 1103 | 213.77 | |||
17 | Bu | 550 | 523 | 9.38 | |||
18 | Bu | 414 | 393 | 47.40 |
A | B | C |
---|---|---|
0.17122 | 0.10577 | 0.06920 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.244 | 0.718 | 0.000 |
C2 | 0.244 | -0.718 | 0.000 |
H3 | -1.330 | 0.778 | 0.000 |
H4 | 1.330 | -0.778 | 0.000 |
F5 | 0.244 | 1.339 | 1.096 |
F6 | 0.244 | 1.339 | -1.096 |
F7 | -0.244 | -1.339 | 1.096 |
F8 | -0.244 | -1.339 | -1.096 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5171 | 1.0879 | 2.1717 | 1.3511 | 1.3511 | 2.3312 | 2.3312 | C2 | 1.5171 | 2.1717 | 1.0879 | 2.3312 | 2.3312 | 1.3511 | 1.3511 | H3 | 1.0879 | 2.1717 | 3.0819 | 1.9988 | 1.9988 | 2.6197 | 2.6197 | H4 | 2.1717 | 1.0879 | 3.0819 | 2.6197 | 2.6197 | 1.9988 | 1.9988 | F5 | 1.3511 | 2.3312 | 1.9988 | 2.6197 | 2.1927 | 2.7222 | 3.4955 | F6 | 1.3511 | 2.3312 | 1.9988 | 2.6197 | 2.1927 | 3.4955 | 2.7222 | F7 | 2.3312 | 1.3511 | 2.6197 | 1.9988 | 2.7222 | 3.4955 | 2.1927 | F8 | 2.3312 | 1.3511 | 2.6197 | 1.9988 | 3.4955 | 2.7222 | 2.1927 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.898 | C1 | C2 | F7 | 108.597 | |
C1 | C2 | F8 | 108.597 | C2 | C1 | H3 | 111.898 | |
C2 | C1 | F5 | 108.597 | C2 | C1 | F6 | 108.597 | |
H3 | C1 | F5 | 109.602 | H3 | C1 | F6 | 109.602 | |
H4 | C2 | F7 | 109.602 | H4 | C2 | F8 | 109.602 | |
F5 | C1 | F6 | 108.473 | F7 | C2 | F8 | 108.473 |