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 | -303.645563 |
Energy at 298.15K | -303.651583 |
Nuclear repulsion energy | 222.374467 |
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 | 3142 | 3047 | ||||
2 | Ag | 3047 | 2955 | ||||
3 | Ag | 1628 | 1579 | ||||
4 | Ag | 1527 | 1481 | ||||
5 | Ag | 1452 | 1408 | ||||
6 | Ag | 1235 | 1198 | ||||
7 | Ag | 1010 | 980 | ||||
8 | Ag | 635 | 616 | ||||
9 | Ag | 526 | 510 | ||||
10 | Ag | 364 | 353 | ||||
11 | Au | 3110 | 3016 | ||||
12 | Au | 1550 | 1503 | ||||
13 | Au | 1024 | 993 | ||||
14 | Au | 374 | 363 | ||||
15 | Au | 121 | 117 | ||||
16 | Au | 56 | 54 | ||||
17 | Bg | 3110 | 3016 | ||||
18 | Bg | 1553 | 1506 | ||||
19 | Bg | 1109 | 1076 | ||||
20 | Bg | 658 | 639 | ||||
21 | Bg | 84 | 82 | ||||
22 | Bu | 3142 | 3047 | ||||
23 | Bu | 3047 | 2955 | ||||
24 | Bu | 1606 | 1557 | ||||
25 | Bu | 1531 | 1484 | ||||
26 | Bu | 1451 | 1407 | ||||
27 | Bu | 1145 | 1110 | ||||
28 | Bu | 886 | 860 | ||||
29 | Bu | 520 | 504 | ||||
30 | Bu | 238 | 231 |
A | B | C |
---|---|---|
0.16509 | 0.11268 | 0.06870 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.082 | 0.772 | 0.000 |
C2 | 0.082 | -0.772 | 0.000 |
C3 | 1.232 | 1.551 | 0.000 |
C4 | -1.232 | -1.551 | 0.000 |
O5 | -1.232 | 1.278 | 0.000 |
O6 | 1.232 | -1.278 | 0.000 |
H7 | 1.017 | 2.625 | 0.000 |
H8 | -1.017 | -2.625 | 0.000 |
H9 | 1.824 | 1.282 | 0.886 |
H10 | 1.824 | 1.282 | -0.886 |
H11 | -1.824 | -1.282 | 0.886 |
H12 | -1.824 | -1.282 | -0.886 |
C1 | C2 | C3 | C4 | O5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5526 | 1.5272 | 2.5918 | 1.2563 | 2.4346 | 2.1547 | 3.5238 | 2.1628 | 2.1628 | 2.8355 | 2.8355 | C2 | 1.5526 | 2.5918 | 1.5272 | 2.4346 | 1.2563 | 3.5238 | 2.1547 | 2.8355 | 2.8355 | 2.1628 | 2.1628 | C3 | 1.5272 | 2.5918 | 3.9609 | 2.4790 | 2.8283 | 1.0961 | 4.7431 | 1.0991 | 1.0991 | 4.2602 | 4.2602 | C4 | 2.5918 | 1.5272 | 3.9609 | 2.8283 | 2.4790 | 4.7431 | 1.0961 | 4.2602 | 4.2602 | 1.0991 | 1.0991 | O5 | 1.2563 | 2.4346 | 2.4790 | 2.8283 | 3.5497 | 2.6219 | 3.9090 | 3.1817 | 3.1817 | 2.7730 | 2.7730 | O6 | 2.4346 | 1.2563 | 2.8283 | 2.4790 | 3.5497 | 3.9090 | 2.6219 | 2.7730 | 2.7730 | 3.1817 | 3.1817 | H7 | 2.1547 | 3.5238 | 1.0961 | 4.7431 | 2.6219 | 3.9090 | 5.6310 | 1.8002 | 1.8002 | 4.9119 | 4.9119 | H8 | 3.5238 | 2.1547 | 4.7431 | 1.0961 | 3.9090 | 2.6219 | 5.6310 | 4.9119 | 4.9119 | 1.8002 | 1.8002 | H9 | 2.1628 | 2.8355 | 1.0991 | 4.2602 | 3.1817 | 2.7730 | 1.8002 | 4.9119 | 1.7727 | 4.4590 | 4.7985 | H10 | 2.1628 | 2.8355 | 1.0991 | 4.2602 | 3.1817 | 2.7730 | 1.8002 | 4.9119 | 1.7727 | 4.7985 | 4.4590 | H11 | 2.8355 | 2.1628 | 4.2602 | 1.0991 | 2.7730 | 3.1817 | 4.9119 | 1.8002 | 4.4590 | 4.7985 | 1.7727 | H12 | 2.8355 | 2.1628 | 4.2602 | 1.0991 | 2.7730 | 3.1817 | 4.9119 | 1.8002 | 4.7985 | 4.4590 | 1.7727 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 114.599 | C1 | C2 | O6 | 119.788 | |
C1 | C3 | H7 | 109.343 | C1 | C3 | H9 | 109.805 | |
C1 | C3 | H10 | 109.805 | C2 | C1 | C3 | 114.599 | |
C2 | C1 | O5 | 119.788 | C2 | C4 | H8 | 109.343 | |
C2 | C4 | H11 | 109.805 | C2 | C4 | H12 | 109.805 | |
C3 | C1 | O5 | 125.613 | C4 | C2 | O6 | 125.613 | |
H7 | C3 | H9 | 110.182 | H7 | C3 | H10 | 110.182 | |
H8 | C4 | H11 | 110.182 | H8 | C4 | H12 | 110.182 | |
H9 | C3 | H10 | 107.504 | H11 | C4 | H12 | 107.504 |