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 | -377.165808 |
Energy at 298.15K | -377.170045 |
HF Energy | -376.368439 |
Nuclear repulsion energy | 235.387687 |
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 | 3828 | 3544 | 0.00 | |||
2 | Ag | 2002 | 1853 | 0.00 | |||
3 | Ag | 1580 | 1463 | 0.00 | |||
4 | Ag | 1316 | 1218 | 0.00 | |||
5 | Ag | 890 | 824 | 0.00 | |||
6 | Ag | 597 | 553 | 0.00 | |||
7 | Ag | 442 | 409 | 0.00 | |||
8 | Au | 708 | 655 | 259.13 | |||
9 | Au | 489 | 453 | 81.44 | |||
10 | Au | 124 | 115 | 6.68 | |||
11 | Bg | 842 | 780 | 0.00 | |||
12 | Bg | 697 | 645 | 0.00 | |||
13 | Bu | 3831 | 3546 | 313.49 | |||
14 | Bu | 2001 | 1853 | 526.16 | |||
15 | Bu | 1434 | 1328 | 959.10 | |||
16 | Bu | 1294 | 1198 | 7.24 | |||
17 | Bu | 707 | 654 | 28.02 | |||
18 | Bu | 293 | 271 | 52.24 |
A | B | C |
---|---|---|
0.19573 | 0.12943 | 0.07791 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.050 | 0.765 | 0.000 |
C2 | 0.050 | -0.765 | 0.000 |
O3 | 1.117 | 1.371 | 0.000 |
O4 | -1.117 | -1.371 | 0.000 |
O5 | -1.117 | 1.309 | 0.000 |
O6 | 1.117 | -1.309 | 0.000 |
H7 | 1.812 | 0.696 | 0.000 |
H8 | -1.812 | -0.696 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5331 | 1.3148 | 2.3872 | 1.1971 | 2.3793 | 1.8634 | 2.2886 | C2 | 1.5331 | 2.3872 | 1.3148 | 2.3793 | 1.1971 | 2.2886 | 1.8634 | O3 | 1.3148 | 2.3872 | 3.5362 | 2.2343 | 2.6794 | 0.9690 | 3.5844 | O4 | 2.3872 | 1.3148 | 3.5362 | 2.6794 | 2.2343 | 3.5844 | 0.9690 | O5 | 1.1971 | 2.3793 | 2.2343 | 2.6794 | 3.4406 | 2.9921 | 2.1216 | O6 | 2.3793 | 1.1971 | 2.6794 | 2.2343 | 3.4406 | 2.1216 | 2.9921 | H7 | 1.8634 | 2.2886 | 0.9690 | 3.5844 | 2.9921 | 2.1216 | 3.8819 | H8 | 2.2886 | 1.8634 | 3.5844 | 0.9690 | 2.1216 | 2.9921 | 3.8819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.688 | C1 | C2 | O6 | 120.766 | |
C1 | O3 | H7 | 108.406 | C2 | C1 | O3 | 113.688 | |
C2 | C1 | O5 | 120.766 | C2 | O4 | H8 | 108.406 | |
O3 | C1 | O5 | 125.546 | O4 | C2 | O6 | 125.546 |