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 | -374.812444 |
Energy at 298.15K | -374.816654 |
HF Energy | -374.248301 |
Nuclear repulsion energy | 232.087297 |
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 | 3646 | 3396 | 0.00 | |||
2 | Ag | 1897 | 1767 | 0.00 | |||
3 | Ag | 1432 | 1334 | 0.00 | |||
4 | Ag | 1268 | 1181 | 0.00 | |||
5 | Ag | 815 | 759 | 0.00 | |||
6 | Ag | 585 | 545 | 0.00 | |||
7 | Ag | 429 | 399 | 0.00 | |||
8 | Au | 676 | 630 | 361.96 | |||
9 | Au | 492 | 458 | 56.29 | |||
10 | Au | 160 | 149 | 3.16 | |||
11 | Bg | 849 | 790 | 0.00 | |||
12 | Bg | 672 | 626 | 0.00 | |||
13 | Bu | 3646 | 3397 | 216.26 | |||
14 | Bu | 1918 | 1787 | 280.93 | |||
15 | Bu | 1337 | 1246 | 883.50 | |||
16 | Bu | 1242 | 1157 | 73.62 | |||
17 | Bu | 695 | 647 | 24.70 | |||
18 | Bu | 272 | 253 | 60.21 |
A | B | C |
---|---|---|
0.18807 | 0.12773 | 0.07607 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.056 | 0.765 | 0.000 |
C2 | 0.056 | -0.765 | 0.000 |
O3 | 1.139 | 1.381 | 0.000 |
O4 | -1.139 | -1.381 | 0.000 |
O5 | -1.139 | 1.317 | 0.000 |
O6 | 1.139 | -1.317 | 0.000 |
H7 | 1.864 | 0.714 | 0.000 |
H8 | -1.864 | -0.714 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5347 | 1.3437 | 2.4039 | 1.2153 | 2.4009 | 1.9205 | 2.3360 | C2 | 1.5347 | 2.4039 | 1.3437 | 2.4009 | 1.2153 | 2.3360 | 1.9205 | O3 | 1.3437 | 2.4039 | 3.5795 | 2.2780 | 2.6983 | 0.9857 | 3.6609 | O4 | 2.4039 | 1.3437 | 3.5795 | 2.6983 | 2.2780 | 3.6609 | 0.9857 | O5 | 1.2153 | 2.4009 | 2.2780 | 2.6983 | 3.4824 | 3.0626 | 2.1567 | O6 | 2.4009 | 1.2153 | 2.6983 | 2.2780 | 3.4824 | 2.1567 | 3.0626 | H7 | 1.9205 | 2.3360 | 0.9857 | 3.6609 | 3.0626 | 2.1567 | 3.9919 | H8 | 2.3360 | 1.9205 | 3.6609 | 0.9857 | 2.1567 | 3.0626 | 3.9919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.096 | C1 | C2 | O6 | 121.188 | |
C1 | O3 | H7 | 110.125 | C2 | C1 | O3 | 113.096 | |
C2 | C1 | O5 | 121.188 | C2 | O4 | H8 | 110.125 | |
O3 | C1 | O5 | 125.716 | O4 | C2 | O6 | 125.716 |