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 | -377.585562 |
Energy at 298.15K | -377.589618 |
HF Energy | -376.470763 |
Nuclear repulsion energy | 232.848719 |
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 | 3702 | 3590 | ||||
2 | Ag | 1800 | 1746 | ||||
3 | Ag | 1462 | 1417 | ||||
4 | Ag | 1237 | 1200 | ||||
5 | Ag | 815 | 791 | ||||
6 | Ag | 561 | 544 | ||||
7 | Ag | 404 | 392 | ||||
8 | Au | 693 | 672 | ||||
9 | Au | 451 | 437 | ||||
10 | Au | 126 | 122 | ||||
11 | Bg | 804 | 779 | ||||
12 | Bg | 678 | 658 | ||||
13 | Bu | 3707 | 3594 | ||||
14 | Bu | 1817 | 1762 | ||||
15 | Bu | 1363 | 1322 | ||||
16 | Bu | 1196 | 1160 | ||||
17 | Bu | 663 | 643 | ||||
18 | Bu | 261 | 253 |
A | B | C |
---|---|---|
0.19066 | 0.12697 | 0.07622 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.054 | 0.773 | 0.000 |
C2 | 0.054 | -0.773 | 0.000 |
O3 | 1.133 | 1.378 | 0.000 |
O4 | -1.133 | -1.378 | 0.000 |
O5 | -1.133 | 1.330 | 0.000 |
O6 | 1.133 | -1.330 | 0.000 |
H7 | 1.784 | 0.654 | 0.000 |
H8 | -1.784 | -0.654 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5498 | 1.3328 | 2.4062 | 1.2141 | 2.4154 | 1.8423 | 2.2422 | C2 | 1.5498 | 2.4062 | 1.3328 | 2.4154 | 1.2141 | 2.2422 | 1.8423 | O3 | 1.3328 | 2.4062 | 3.5679 | 2.2667 | 2.7082 | 0.9734 | 3.5551 | O4 | 2.4062 | 1.3328 | 3.5679 | 2.7082 | 2.2667 | 3.5551 | 0.9734 | O5 | 1.2141 | 2.4154 | 2.2667 | 2.7082 | 3.4950 | 2.9944 | 2.0885 | O6 | 2.4154 | 1.2141 | 2.7082 | 2.2667 | 3.4950 | 2.0885 | 2.9944 | H7 | 1.8423 | 2.2422 | 0.9734 | 3.5551 | 2.9944 | 2.0885 | 3.8002 | H8 | 2.2422 | 1.8423 | 3.5551 | 0.9734 | 2.0885 | 2.9944 | 3.8002 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.962 | C1 | C2 | O6 | 121.360 | |
C1 | O3 | H7 | 104.969 | C2 | C1 | O3 | 112.962 | |
C2 | C1 | O5 | 121.360 | C2 | O4 | H8 | 104.969 | |
O3 | C1 | O5 | 125.679 | O4 | C2 | O6 | 125.679 |