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 | -377.369361 |
Energy at 298.15K | -377.373414 |
HF Energy | -376.361213 |
Nuclear repulsion energy | 232.458383 |
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 | 3594 | 3447 | ||||
2 | Ag | 1857 | 1782 | ||||
3 | Ag | 1493 | 1432 | ||||
4 | Ag | 1258 | 1207 | ||||
5 | Ag | 830 | 797 | ||||
6 | Ag | 567 | 544 | ||||
7 | Ag | 418 | 401 | ||||
8 | Au | 702 | 674 | ||||
9 | Au | 447 | 429 | ||||
10 | Au | 124 | 119 | ||||
11 | Bg | 765 | 733 | ||||
12 | Bg | 683 | 656 | ||||
13 | Bu | 3597 | 3451 | ||||
14 | Bu | 1868 | 1792 | ||||
15 | Bu | 1375 | 1319 | ||||
16 | Bu | 1224 | 1174 | ||||
17 | Bu | 660 | 633 | ||||
18 | Bu | 279 | 267 |
A | B | C |
---|---|---|
0.19010 | 0.12691 | 0.07610 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.052 | 0.769 | 0.000 |
C2 | 0.052 | -0.769 | 0.000 |
O3 | 1.134 | 1.382 | 0.000 |
O4 | -1.134 | -1.382 | 0.000 |
O5 | -1.134 | 1.327 | 0.000 |
O6 | 1.134 | -1.327 | 0.000 |
H7 | 1.818 | 0.673 | 0.000 |
H8 | -1.818 | -0.673 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5412 | 1.3349 | 2.4077 | 1.2173 | 2.4080 | 1.8720 | 2.2798 | C2 | 1.5412 | 2.4077 | 1.3349 | 2.4080 | 1.2173 | 2.2798 | 1.8720 | O3 | 1.3349 | 2.4077 | 3.5753 | 2.2681 | 2.7092 | 0.9849 | 3.5966 | O4 | 2.4077 | 1.3349 | 3.5753 | 2.7092 | 2.2681 | 3.5966 | 0.9849 | O5 | 1.2173 | 2.4080 | 2.2681 | 2.7092 | 3.4907 | 3.0228 | 2.1141 | O6 | 2.4080 | 1.2173 | 2.7092 | 2.2681 | 3.4907 | 2.1141 | 3.0228 | H7 | 1.8720 | 2.2798 | 0.9849 | 3.5966 | 3.0228 | 2.1141 | 3.8767 | H8 | 2.2798 | 1.8720 | 3.5966 | 0.9849 | 2.1141 | 3.0228 | 3.8767 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.488 | C1 | C2 | O6 | 121.158 | |
C1 | O3 | H7 | 106.624 | C2 | C1 | O3 | 113.488 | |
C2 | C1 | O5 | 121.158 | C2 | O4 | H8 | 106.624 | |
O3 | C1 | O5 | 125.355 | O4 | C2 | O6 | 125.355 |