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 | -377.594414 |
Energy at 298.15K | -377.598609 |
HF Energy | -376.414214 |
Nuclear repulsion energy | 234.758644 |
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 | 3746 | 3549 | 0.00 | |||
2 | Ag | 1901 | 1801 | 0.00 | |||
3 | Ag | 1510 | 1431 | 0.00 | |||
4 | Ag | 1276 | 1209 | 0.00 | |||
5 | Ag | 851 | 806 | 0.00 | |||
6 | Ag | 577 | 546 | 0.00 | |||
7 | Ag | 423 | 401 | 0.00 | |||
8 | Au | 717 | 679 | 185.54 | |||
9 | Au | 478 | 453 | 54.50 | |||
10 | Au | 129 | 122 | 5.34 | |||
11 | Bg | 852 | 807 | 0.00 | |||
12 | Bg | 711 | 673 | 0.00 | |||
13 | Bu | 3751 | 3553 | 257.57 | |||
14 | Bu | 1908 | 1808 | 398.47 | |||
15 | Bu | 1390 | 1317 | 797.14 | |||
16 | Bu | 1242 | 1177 | 19.31 | |||
17 | Bu | 680 | 645 | 22.99 | |||
18 | Bu | 279 | 264 | 50.67 |
A | B | C |
---|---|---|
0.19395 | 0.12908 | 0.07750 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.767 | 0.000 |
C2 | 0.053 | -0.767 | 0.000 |
O3 | 1.123 | 1.369 | 0.000 |
O4 | -1.123 | -1.369 | 0.000 |
O5 | -1.123 | 1.316 | 0.000 |
O6 | 1.123 | -1.316 | 0.000 |
H7 | 1.789 | 0.664 | 0.000 |
H8 | -1.789 | -0.664 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5382 | 1.3212 | 2.3890 | 1.2017 | 2.3920 | 1.8451 | 2.2492 | C2 | 1.5382 | 2.3890 | 1.3212 | 2.3920 | 1.2017 | 2.2492 | 1.8451 | O3 | 1.3212 | 2.3890 | 3.5412 | 2.2462 | 2.6846 | 0.9702 | 3.5509 | O4 | 2.3890 | 1.3212 | 3.5412 | 2.6846 | 2.2462 | 3.5509 | 0.9702 | O5 | 1.2017 | 2.3920 | 2.2462 | 2.6846 | 3.4591 | 2.9836 | 2.0883 | O6 | 2.3920 | 1.2017 | 2.6846 | 2.2462 | 3.4591 | 2.0883 | 2.9836 | H7 | 1.8451 | 2.2492 | 0.9702 | 3.5509 | 2.9836 | 2.0883 | 3.8158 | H8 | 2.2492 | 1.8451 | 3.5509 | 0.9702 | 2.0883 | 2.9836 | 3.8158 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.112 | C1 | C2 | O6 | 121.132 | |
C1 | O3 | H7 | 106.256 | C2 | C1 | O3 | 113.112 | |
C2 | C1 | O5 | 121.132 | C2 | O4 | H8 | 106.256 | |
O3 | C1 | O5 | 125.756 | O4 | C2 | O6 | 125.756 |