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 | -372.793957 |
Energy at 298.15K | -372.800260 |
HF Energy | -372.448099 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 237.080197 |
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 | 3366 | 2935 | 0.00 | |||
2 | Ag | 2619 | 2284 | 0.00 | |||
3 | Ag | 1842 | 1606 | 0.00 | |||
4 | Ag | 1616 | 1409 | 0.00 | |||
5 | Ag | 1476 | 1287 | 0.00 | |||
6 | Ag | 1350 | 1177 | 0.00 | |||
7 | Ag | 679 | 592 | 0.00 | |||
8 | Ag | 340 | 296 | 0.00 | |||
9 | Ag | 194 | 169 | 0.00 | |||
10 | Au | 1411 | 1230 | 185.20 | |||
11 | Au | 969 | 845 | 17.02 | |||
12 | Au | 239 | 208 | 2.35 | |||
13 | Au | 89 | 77 | 0.00 | |||
14 | Bg | 1399 | 1220 | 0.00 | |||
15 | Bg | 1000 | 872 | 0.00 | |||
16 | Bg | 332 | 290 | 0.00 | |||
17 | Bu | 3369 | 2937 | 72.43 | |||
18 | Bu | 3218 | 2806 | 5200.55 | |||
19 | Bu | 1904 | 1660 | 214.40 | |||
20 | Bu | 1785 | 1557 | 37.18 | |||
21 | Bu | 1499 | 1307 | 30.76 | |||
22 | Bu | 1332 | 1161 | 114.62 | |||
23 | Bu | 762 | 664 | 10.60 | |||
24 | Bu | 582 | 508 | 104.85 |
A | B | C |
---|---|---|
0.18419 | 0.08862 | 0.05983 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.911 | -0.289 | 0.000 |
C2 | -1.911 | 0.289 | 0.000 |
O3 | 1.335 | 0.819 | 0.000 |
O4 | -1.335 | -0.819 | 0.000 |
O5 | 1.335 | -1.520 | 0.000 |
O6 | -1.335 | 1.520 | 0.000 |
H7 | 3.025 | -0.402 | 0.000 |
H8 | -3.025 | 0.402 | 0.000 |
H9 | -0.336 | 1.394 | 0.000 |
H10 | 0.336 | -1.394 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8661 | 1.2487 | 3.2892 | 1.3598 | 3.7163 | 1.1192 | 4.9843 | 2.8080 | 1.9240 | C2 | 3.8661 | 3.2892 | 1.2487 | 3.7163 | 1.3598 | 4.9843 | 1.1192 | 1.9240 | 2.8080 | O3 | 1.2487 | 3.2892 | 3.1319 | 2.3392 | 2.7603 | 2.0850 | 4.3795 | 1.7675 | 2.4276 | O4 | 3.2892 | 1.2487 | 3.1319 | 2.7603 | 2.3392 | 4.3795 | 2.0850 | 2.4276 | 1.7675 | O5 | 1.3598 | 3.7163 | 2.3392 | 2.7603 | 4.0463 | 2.0263 | 4.7647 | 3.3595 | 1.0063 | O6 | 3.7163 | 1.3598 | 2.7603 | 2.3392 | 4.0463 | 4.7647 | 2.0263 | 1.0063 | 3.3595 | H7 | 1.1192 | 4.9843 | 2.0850 | 4.3795 | 2.0263 | 4.7647 | 6.1029 | 3.8112 | 2.8654 | H8 | 4.9843 | 1.1192 | 4.3795 | 2.0850 | 4.7647 | 2.0263 | 6.1029 | 2.8654 | 3.8112 | H9 | 2.8080 | 1.9240 | 1.7675 | 2.4276 | 3.3595 | 1.0063 | 3.8112 | 2.8654 | 2.8681 | H10 | 1.9240 | 2.8080 | 2.4276 | 1.7675 | 1.0063 | 3.3595 | 2.8654 | 3.8112 | 2.8681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 136.488 | C1 | O5 | H10 | 107.876 | |
C2 | O4 | H10 | 136.488 | C2 | O6 | H9 | 107.876 | |
O3 | C1 | O5 | 127.416 | O3 | C1 | H7 | 123.318 | |
O3 | H9 | O6 | 168.220 | O4 | C2 | O6 | 127.416 | |
O4 | C2 | H8 | 123.318 | O4 | H10 | O5 | 168.220 | |
O5 | C1 | H7 | 109.266 | O6 | C2 | H8 | 109.266 |