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 | -377.641132 |
Energy at 298.15K | -377.645271 |
HF Energy | -376.473442 |
Nuclear repulsion energy | 234.106913 |
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 | 3725 | 3533 | 0.00 | |||
2 | Ag | 1841 | 1746 | 0.00 | |||
3 | Ag | 1485 | 1408 | 0.00 | |||
4 | Ag | 1251 | 1186 | 0.00 | |||
5 | Ag | 841 | 798 | 0.00 | |||
6 | Ag | 575 | 546 | 0.00 | |||
7 | Ag | 413 | 392 | 0.00 | |||
8 | Au | 701 | 665 | 197.20 | |||
9 | Au | 464 | 440 | 54.87 | |||
10 | Au | 130 | 123 | 4.36 | |||
11 | Bg | 825 | 782 | 0.00 | |||
12 | Bg | 691 | 656 | 0.00 | |||
13 | Bu | 3730 | 3538 | 280.51 | |||
14 | Bu | 1866 | 1770 | 356.07 | |||
15 | Bu | 1370 | 1300 | 789.27 | |||
16 | Bu | 1225 | 1162 | 19.63 | |||
17 | Bu | 679 | 644 | 24.15 | |||
18 | Bu | 268 | 254 | 53.93 |
A | B | C |
---|---|---|
0.19260 | 0.12855 | 0.07710 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.768 | 0.000 |
C2 | 0.053 | -0.768 | 0.000 |
O3 | 1.127 | 1.370 | 0.000 |
O4 | -1.127 | -1.370 | 0.000 |
O5 | -1.127 | 1.322 | 0.000 |
O6 | 1.127 | -1.322 | 0.000 |
H7 | 1.780 | 0.650 | 0.000 |
H8 | -1.780 | -0.650 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5388 | 1.3251 | 2.3922 | 1.2086 | 2.3997 | 1.8370 | 2.2342 | C2 | 1.5388 | 2.3922 | 1.3251 | 2.3997 | 1.2086 | 2.2342 | 1.8370 | O3 | 1.3251 | 2.3922 | 3.5481 | 2.2549 | 2.6917 | 0.9720 | 3.5400 | O4 | 2.3922 | 1.3251 | 3.5481 | 2.6917 | 2.2549 | 3.5400 | 0.9720 | O5 | 1.2086 | 2.3997 | 2.2549 | 2.6917 | 3.4743 | 2.9839 | 2.0769 | O6 | 2.3997 | 1.2086 | 2.6917 | 2.2549 | 3.4743 | 2.0769 | 2.9839 | H7 | 1.8370 | 2.2342 | 0.9720 | 3.5400 | 2.9839 | 2.0769 | 3.7900 | H8 | 2.2342 | 1.8370 | 3.5400 | 0.9720 | 2.0769 | 2.9839 | 3.7900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.077 | C1 | C2 | O6 | 121.251 | |
C1 | O3 | H7 | 105.164 | C2 | C1 | O3 | 113.077 | |
C2 | C1 | O5 | 121.251 | C2 | O4 | H8 | 105.164 | |
O3 | C1 | O5 | 125.672 | O4 | C2 | O6 | 125.672 |