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 | -374.930033 |
Energy at 298.15K | -374.934147 |
HF Energy | -374.238920 |
Nuclear repulsion energy | 229.241277 |
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 | 3430 | 3275 | 0.00 | |||
2 | Ag | 1712 | 1635 | 0.00 | |||
3 | Ag | 1381 | 1319 | 0.00 | |||
4 | Ag | 1202 | 1147 | 0.00 | |||
5 | Ag | 767 | 732 | 0.00 | |||
6 | Ag | 566 | 541 | 0.00 | |||
7 | Ag | 410 | 392 | 0.00 | |||
8 | Au | 704 | 673 | 302.75 | |||
9 | Au | 466 | 445 | 42.72 | |||
10 | Au | 164 | 157 | 2.31 | |||
11 | Bg | 807 | 771 | 0.00 | |||
12 | Bg | 701 | 669 | 0.00 | |||
13 | Bu | 3432 | 3277 | 182.42 | |||
14 | Bu | 1762 | 1682 | 122.90 | |||
15 | Bu | 1298 | 1239 | 776.13 | |||
16 | Bu | 1174 | 1121 | 83.27 | |||
17 | Bu | 658 | 629 | 22.22 | |||
18 | Bu | 262 | 250 | 59.47 |
A | B | C |
---|---|---|
0.18184 | 0.12591 | 0.07440 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.768 | 0.000 |
C2 | 0.058 | -0.768 | 0.000 |
O3 | 1.159 | 1.381 | 0.000 |
O4 | -1.159 | -1.381 | 0.000 |
O5 | -1.159 | 1.342 | 0.000 |
O6 | 1.159 | -1.342 | 0.000 |
H7 | 1.857 | 0.664 | 0.000 |
H8 | -1.857 | -0.664 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5406 | 1.3621 | 2.4148 | 1.2413 | 2.4355 | 1.9178 | 2.2999 | C2 | 1.5406 | 2.4148 | 1.3621 | 2.4355 | 1.2413 | 2.2999 | 1.9178 | O3 | 1.3621 | 2.4148 | 3.6055 | 2.3174 | 2.7232 | 1.0011 | 3.6439 | O4 | 2.4148 | 1.3621 | 3.6055 | 2.7232 | 2.3174 | 3.6439 | 1.0011 | O5 | 1.2413 | 2.4355 | 2.3174 | 2.7232 | 3.5457 | 3.0909 | 2.1243 | O6 | 2.4355 | 1.2413 | 2.7232 | 2.3174 | 3.5457 | 2.1243 | 3.0909 | H7 | 1.9178 | 2.2999 | 1.0011 | 3.6439 | 3.0909 | 2.1243 | 3.9448 | H8 | 2.2999 | 1.9178 | 3.6439 | 1.0011 | 2.1243 | 3.0909 | 3.9448 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.449 | C1 | C2 | O6 | 121.835 | |
C1 | O3 | H7 | 107.506 | C2 | C1 | O3 | 112.449 | |
C2 | C1 | O5 | 121.835 | C2 | O4 | H8 | 107.506 | |
O3 | C1 | O5 | 125.716 | O4 | C2 | O6 | 125.716 |