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 | -475.852522 |
Energy at 298.15K | -475.856583 |
HF Energy | -474.774492 |
Nuclear repulsion energy | 266.556871 |
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 | 3176 | 3018 | 0.00 | |||
2 | Ag | 1523 | 1447 | 0.00 | |||
3 | Ag | 1199 | 1139 | 0.00 | |||
4 | Ag | 1142 | 1085 | 0.00 | |||
5 | Ag | 637 | 606 | 0.00 | |||
6 | Ag | 370 | 352 | 0.00 | |||
7 | Au | 1409 | 1339 | 46.92 | |||
8 | Au | 1188 | 1129 | 393.10 | |||
9 | Au | 212 | 201 | 2.83 | |||
10 | Au | 90 | 85 | 2.41 | |||
11 | Bg | 1437 | 1366 | 0.00 | |||
12 | Bg | 1158 | 1100 | 0.00 | |||
13 | Bg | 496 | 472 | 0.00 | |||
14 | Bu | 3186 | 3028 | 49.72 | |||
15 | Bu | 1358 | 1290 | 32.22 | |||
16 | Bu | 1160 | 1103 | 231.91 | |||
17 | Bu | 551 | 523 | 10.23 | |||
18 | Bu | 423 | 402 | 53.66 |
A | B | C |
---|---|---|
0.17001 | 0.10576 | 0.06901 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.240 | 0.722 | 0.000 |
C2 | 0.240 | -0.722 | 0.000 |
H3 | -1.331 | 0.777 | 0.000 |
H4 | 1.331 | -0.777 | 0.000 |
F5 | 0.240 | 1.341 | 1.103 |
F6 | 0.240 | 1.341 | -1.103 |
F7 | -0.240 | -1.341 | 1.103 |
F8 | -0.240 | -1.341 | -1.103 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5213 | 1.0928 | 2.1715 | 1.3523 | 1.3523 | 2.3388 | 2.3388 | C2 | 1.5213 | 2.1715 | 1.0928 | 2.3388 | 2.3388 | 1.3523 | 1.3523 | H3 | 1.0928 | 2.1715 | 3.0831 | 2.0002 | 2.0002 | 2.6255 | 2.6255 | H4 | 2.1715 | 1.0928 | 3.0831 | 2.6255 | 2.6255 | 2.0002 | 2.0002 | F5 | 1.3523 | 2.3388 | 2.0002 | 2.6255 | 2.2055 | 2.7237 | 3.5047 | F6 | 1.3523 | 2.3388 | 2.0002 | 2.6255 | 2.2055 | 3.5047 | 2.7237 | F7 | 2.3388 | 1.3523 | 2.6255 | 2.0002 | 2.7237 | 3.5047 | 2.2055 | F8 | 2.3388 | 1.3523 | 2.6255 | 2.0002 | 3.5047 | 2.7237 | 2.2055 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.283 | C1 | C2 | F7 | 108.812 | |
C1 | C2 | F8 | 108.812 | C2 | C1 | H3 | 111.283 | |
C2 | C1 | F5 | 108.812 | C2 | C1 | F6 | 108.812 | |
H3 | C1 | F5 | 109.318 | H3 | C1 | F6 | 109.318 | |
H4 | C2 | F7 | 109.318 | H4 | C2 | F8 | 109.318 | |
F5 | C1 | F6 | 109.269 | F7 | C2 | F8 | 109.269 |