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 | -229.562173 |
Energy at 298.15K | -229.569379 |
HF Energy | -228.920383 |
Nuclear repulsion energy | 130.332287 |
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 | 3839 | 3603 | 0.00 | |||
2 | Ag | 3076 | 2887 | 0.00 | |||
3 | Ag | 1591 | 1493 | 0.00 | |||
4 | Ag | 1549 | 1454 | 0.00 | |||
5 | Ag | 1341 | 1258 | 0.00 | |||
6 | Ag | 1139 | 1069 | 0.00 | |||
7 | Ag | 1034 | 970 | 0.00 | |||
8 | Ag | 492 | 461 | 0.00 | |||
9 | Au | 3135 | 2943 | 104.18 | |||
10 | Au | 1264 | 1186 | 3.04 | |||
11 | Au | 858 | 805 | 3.73 | |||
12 | Au | 255 | 239 | 278.30 | |||
13 | Au | 137 | 128 | 27.69 | |||
14 | Bg | 3110 | 2919 | 0.00 | |||
15 | Bg | 1342 | 1260 | 0.00 | |||
16 | Bg | 1203 | 1129 | 0.00 | |||
17 | Bg | 251 | 235 | 0.00 | |||
18 | Bu | 3839 | 3604 | 55.13 | |||
19 | Bu | 3080 | 2891 | 86.19 | |||
20 | Bu | 1600 | 1502 | 6.18 | |||
21 | Bu | 1456 | 1367 | 15.84 | |||
22 | Bu | 1231 | 1156 | 131.20 | |||
23 | Bu | 1128 | 1058 | 181.27 | |||
24 | Bu | 303 | 284 | 24.61 |
A | B | C |
---|---|---|
1.01175 | 0.13425 | 0.12409 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.438 | 0.617 | 0.000 |
C2 | -0.438 | -0.617 | 0.000 |
O3 | 0.438 | -1.739 | 0.000 |
O4 | -0.438 | 1.739 | 0.000 |
H5 | -0.102 | -2.541 | 0.000 |
H6 | 0.102 | 2.541 | 0.000 |
H7 | -1.082 | -0.601 | 0.890 |
H8 | -1.082 | -0.601 | -0.890 |
H9 | 1.082 | 0.601 | 0.890 |
H10 | 1.082 | 0.601 | -0.890 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5145 | 2.3562 | 1.4236 | 3.2040 | 1.9525 | 2.1422 | 2.1422 | 1.0981 | 1.0981 | C2 | 1.5145 | 1.4236 | 2.3562 | 1.9525 | 3.2040 | 1.0981 | 1.0981 | 2.1422 | 2.1422 | O3 | 2.3562 | 1.4236 | 3.5865 | 0.9670 | 4.2927 | 2.0970 | 2.0970 | 2.5850 | 2.5850 | O4 | 1.4236 | 2.3562 | 3.5865 | 4.2927 | 0.9670 | 2.5850 | 2.5850 | 2.0970 | 2.0970 | H5 | 3.2040 | 1.9525 | 0.9670 | 4.2927 | 5.0855 | 2.3479 | 2.3479 | 3.4737 | 3.4737 | H6 | 1.9525 | 3.2040 | 4.2927 | 0.9670 | 5.0855 | 3.4737 | 3.4737 | 2.3479 | 2.3479 | H7 | 2.1422 | 1.0981 | 2.0970 | 2.5850 | 2.3479 | 3.4737 | 1.7791 | 2.4762 | 3.0490 | H8 | 2.1422 | 1.0981 | 2.0970 | 2.5850 | 2.3479 | 3.4737 | 1.7791 | 3.0490 | 2.4762 | H9 | 1.0981 | 2.1422 | 2.5850 | 2.0970 | 3.4737 | 2.3479 | 2.4762 | 3.0490 | 1.7791 | H10 | 1.0981 | 2.1422 | 2.5850 | 2.0970 | 3.4737 | 2.3479 | 3.0490 | 2.4762 | 1.7791 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.592 | C1 | C2 | H7 | 109.123 | |
C1 | C2 | H8 | 109.123 | C1 | O4 | H6 | 107.993 | |
C2 | C1 | O4 | 106.592 | C2 | C1 | H9 | 109.123 | |
C2 | C1 | H10 | 109.123 | C2 | O3 | H5 | 107.993 | |
O3 | C2 | H7 | 111.872 | O3 | C2 | H8 | 111.872 | |
O4 | C1 | H9 | 111.872 | O4 | C1 | H10 | 111.872 | |
H7 | C2 | H8 | 108.199 | H9 | C1 | H10 | 108.199 |