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 | -229.484172 |
Energy at 298.15K | -229.491454 |
HF Energy | -228.921625 |
Nuclear repulsion energy | 130.946515 |
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 | 3943 | 3650 | 0.00 | |||
2 | Ag | 3135 | 2902 | 0.00 | |||
3 | Ag | 1624 | 1504 | 0.00 | |||
4 | Ag | 1585 | 1467 | 0.00 | |||
5 | Ag | 1364 | 1263 | 0.00 | |||
6 | Ag | 1168 | 1081 | 0.00 | |||
7 | Ag | 1051 | 973 | 0.00 | |||
8 | Ag | 502 | 465 | 0.00 | |||
9 | Au | 3192 | 2956 | 116.23 | |||
10 | Au | 1296 | 1200 | 3.87 | |||
11 | Au | 874 | 809 | 4.27 | |||
12 | Au | 264 | 244 | 289.75 | |||
13 | Au | 143 | 132 | 26.78 | |||
14 | Bg | 3166 | 2932 | 0.00 | |||
15 | Bg | 1374 | 1272 | 0.00 | |||
16 | Bg | 1230 | 1139 | 0.00 | |||
17 | Bg | 259 | 239 | 0.00 | |||
18 | Bu | 3942 | 3649 | 74.60 | |||
19 | Bu | 3137 | 2904 | 96.15 | |||
20 | Bu | 1633 | 1512 | 7.29 | |||
21 | Bu | 1489 | 1379 | 15.45 | |||
22 | Bu | 1252 | 1159 | 150.53 | |||
23 | Bu | 1158 | 1072 | 194.02 | |||
24 | Bu | 309 | 286 | 24.76 |
A | B | C |
---|---|---|
1.02376 | 0.13529 | 0.12510 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.755 | 0.000 |
C2 | 0.000 | -0.755 | 0.000 |
O3 | 1.355 | -1.163 | 0.000 |
O4 | -1.355 | 1.163 | 0.000 |
H5 | 1.386 | -2.123 | 0.000 |
H6 | -1.386 | 2.123 | 0.000 |
H7 | -0.532 | -1.114 | 0.885 |
H8 | -0.532 | -1.114 | -0.885 |
H9 | 0.532 | 1.114 | 0.885 |
H10 | 0.532 | 1.114 | -0.885 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5102 | 2.3483 | 1.4148 | 3.1940 | 1.9470 | 2.1351 | 2.1351 | 1.0928 | 1.0928 | C2 | 1.5102 | 1.4148 | 2.3483 | 1.9470 | 3.1940 | 1.0928 | 1.0928 | 2.1351 | 2.1351 | O3 | 2.3483 | 1.4148 | 3.5709 | 0.9601 | 4.2786 | 2.0841 | 2.0841 | 2.5777 | 2.5777 | O4 | 1.4148 | 2.3483 | 3.5709 | 4.2786 | 0.9601 | 2.5777 | 2.5777 | 2.0841 | 2.0841 | H5 | 3.1940 | 1.9470 | 0.9601 | 4.2786 | 5.0700 | 2.3404 | 2.3404 | 3.4623 | 3.4623 | H6 | 1.9470 | 3.1940 | 4.2786 | 0.9601 | 5.0700 | 3.4623 | 3.4623 | 2.3404 | 2.3404 | H7 | 2.1351 | 1.0928 | 2.0841 | 2.5777 | 2.3404 | 3.4623 | 1.7697 | 2.4684 | 3.0373 | H8 | 2.1351 | 1.0928 | 2.0841 | 2.5777 | 2.3404 | 3.4623 | 1.7697 | 3.0373 | 2.4684 | H9 | 1.0928 | 2.1351 | 2.5777 | 2.0841 | 3.4623 | 2.3404 | 2.4684 | 3.0373 | 1.7697 | H10 | 1.0928 | 2.1351 | 2.5777 | 2.0841 | 3.4623 | 2.3404 | 3.0373 | 2.4684 | 1.7697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.758 | C1 | C2 | H7 | 109.166 | |
C1 | C2 | H8 | 109.166 | C1 | O4 | H6 | 108.622 | |
C2 | C1 | O4 | 106.758 | C2 | C1 | H9 | 109.166 | |
C2 | C1 | H10 | 109.166 | C2 | O3 | H5 | 108.622 | |
O3 | C2 | H7 | 111.786 | O3 | C2 | H8 | 111.786 | |
O4 | C1 | H9 | 111.786 | O4 | C1 | H10 | 111.786 | |
H7 | C2 | H8 | 108.128 | H9 | C1 | H10 | 108.128 |
Electronic state