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 | -475.888713 |
Energy at 298.15K | -475.892788 |
HF Energy | -474.778585 |
Nuclear repulsion energy | 266.653092 |
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 | 3150 | 3005 | 0.00 | |||
2 | Ag | 1521 | 1451 | 0.00 | |||
3 | Ag | 1197 | 1142 | 0.00 | |||
4 | Ag | 1140 | 1088 | 0.00 | |||
5 | Ag | 639 | 610 | 0.00 | |||
6 | Ag | 370 | 353 | 0.00 | |||
7 | Au | 1407 | 1343 | 60.86 | |||
8 | Au | 1204 | 1148 | 372.93 | |||
9 | Au | 211 | 202 | 2.91 | |||
10 | Au | 87 | 83 | 2.33 | |||
11 | Bg | 1434 | 1368 | 0.00 | |||
12 | Bg | 1176 | 1122 | 0.00 | |||
13 | Bg | 496 | 474 | 0.00 | |||
14 | Bu | 3159 | 3014 | 52.36 | |||
15 | Bu | 1353 | 1291 | 39.90 | |||
16 | Bu | 1167 | 1113 | 231.01 | |||
17 | Bu | 554 | 528 | 11.07 | |||
18 | Bu | 420 | 401 | 53.24 |
A | B | C |
---|---|---|
0.17072 | 0.10547 | 0.06901 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.244 | 0.721 | 0.000 |
C2 | 0.244 | -0.721 | 0.000 |
H3 | -1.335 | 0.779 | 0.000 |
H4 | 1.335 | -0.779 | 0.000 |
F5 | 0.244 | 1.341 | 1.098 |
F6 | 0.244 | 1.341 | -1.098 |
F7 | -0.244 | -1.341 | 1.098 |
F8 | -0.244 | -1.341 | -1.098 |
C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5215 | 1.0926 | 2.1778 | 1.3521 | 1.3521 | 2.3354 | 2.3354 | C2 | 1.5215 | 2.1778 | 1.0926 | 2.3354 | 2.3354 | 1.3521 | 1.3521 | H3 | 1.0926 | 2.1778 | 3.0916 | 2.0036 | 2.0036 | 2.6248 | 2.6248 | H4 | 2.1778 | 1.0926 | 3.0916 | 2.6248 | 2.6248 | 2.0036 | 2.0036 | F5 | 1.3521 | 2.3354 | 2.0036 | 2.6248 | 2.1958 | 2.7255 | 3.5000 | F6 | 1.3521 | 2.3354 | 2.0036 | 2.6248 | 2.1958 | 3.5000 | 2.7255 | F7 | 2.3354 | 1.3521 | 2.6248 | 2.0036 | 2.7255 | 3.5000 | 2.1958 | F8 | 2.3354 | 1.3521 | 2.6248 | 2.0036 | 3.5000 | 2.7255 | 2.1958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.786 | C1 | C2 | F7 | 108.581 | |
C1 | C2 | F8 | 108.581 | C2 | C1 | H3 | 111.786 | |
C2 | C1 | F5 | 108.581 | C2 | C1 | F6 | 108.581 | |
H3 | C1 | F5 | 109.624 | H3 | C1 | F6 | 109.624 | |
H4 | C2 | F7 | 109.624 | H4 | C2 | F8 | 109.624 | |
F5 | C1 | F6 | 108.579 | F7 | C2 | F8 | 108.579 |