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 | -377.347031 |
Energy at 298.15K | -377.351150 |
HF Energy | -376.361367 |
Nuclear repulsion energy | 232.983152 |
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 | 3600 | 3392 | 0.00 | |||
2 | Ag | 1843 | 1736 | 0.00 | |||
3 | Ag | 1501 | 1414 | 0.00 | |||
4 | Ag | 1255 | 1182 | 0.00 | |||
5 | Ag | 839 | 790 | 0.00 | |||
6 | Ag | 574 | 541 | 0.00 | |||
7 | Ag | 421 | 396 | 0.00 | |||
8 | Au | 722 | 681 | 232.62 | |||
9 | Au | 460 | 433 | 61.06 | |||
10 | Au | 130 | 123 | 5.20 | |||
11 | Bg | 794 | 748 | 0.00 | |||
12 | Bg | 704 | 664 | 0.00 | |||
13 | Bu | 3605 | 3396 | 277.24 | |||
14 | Bu | 1868 | 1760 | 304.13 | |||
15 | Bu | 1372 | 1293 | 865.95 | |||
16 | Bu | 1236 | 1164 | 9.08 | |||
17 | Bu | 666 | 627 | 22.80 | |||
18 | Bu | 281 | 264 | 52.26 |
A | B | C |
---|---|---|
0.19040 | 0.12797 | 0.07653 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.051 | 0.765 | 0.000 |
C2 | 0.051 | -0.765 | 0.000 |
O3 | 1.133 | 1.372 | 0.000 |
O4 | -1.133 | -1.372 | 0.000 |
O5 | -1.133 | 1.327 | 0.000 |
O6 | 1.133 | -1.327 | 0.000 |
H7 | 1.811 | 0.659 | 0.000 |
H8 | -1.811 | -0.659 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5341 | 1.3303 | 2.3956 | 1.2188 | 2.4041 | 1.8656 | 2.2642 | C2 | 1.5341 | 2.3956 | 1.3303 | 2.4041 | 1.2188 | 2.2642 | 1.8656 | O3 | 1.3303 | 2.3956 | 3.5586 | 2.2658 | 2.6994 | 0.9849 | 3.5766 | O4 | 2.3956 | 1.3303 | 3.5586 | 2.6994 | 2.2658 | 3.5766 | 0.9849 | O5 | 1.2188 | 2.4041 | 2.2658 | 2.6994 | 3.4895 | 3.0191 | 2.0985 | O6 | 2.4041 | 1.2188 | 2.6994 | 2.2658 | 3.4895 | 2.0985 | 3.0191 | H7 | 1.8656 | 2.2642 | 0.9849 | 3.5766 | 3.0191 | 2.0985 | 3.8549 | H8 | 2.2642 | 1.8656 | 3.5766 | 0.9849 | 2.0985 | 3.0191 | 3.8549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.326 | C1 | C2 | O6 | 121.265 | |
C1 | O3 | H7 | 106.421 | C2 | C1 | O3 | 113.326 | |
C2 | C1 | O5 | 121.265 | C2 | O4 | H8 | 106.421 | |
O3 | C1 | O5 | 125.409 | O4 | C2 | O6 | 125.409 |