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 | -77.122332 |
Energy at 298.15K | -77.127994 |
HF Energy | -76.130728 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 130.142218 |
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 | 3343 | 3185 | 0.00 | |||
2 | Ag | 3165 | 3016 | 0.00 | |||
3 | Ag | 1719 | 1638 | 0.00 | |||
4 | Ag | 1463 | 1394 | 0.00 | |||
5 | Ag | 1399 | 1333 | 0.00 | |||
6 | Ag | 1228 | 1170 | 0.00 | |||
7 | Ag | 661 | 630 | 0.00 | |||
8 | Ag | 189 | 180 | 0.00 | |||
9 | Ag | 162 | 154 | 0.00 | |||
10 | Au | 1088 | 1037 | 67.60 | |||
11 | Au | 930 | 886 | 221.05 | |||
12 | Au | 161 | 153 | 6.39 | |||
13 | Au | 71 | 68 | 2.04 | |||
14 | Bg | 1069 | 1018 | 0.00 | |||
15 | Bg | 898 | 856 | 0.00 | |||
16 | Bg | 250 | 239 | 0.00 | |||
17 | Bu | 3410 | 3249 | 1517.95 | |||
18 | Bu | 3162 | 3013 | 170.30 | |||
19 | Bu | 1767 | 1684 | 774.62 | |||
20 | Bu | 1447 | 1379 | 5.81 | |||
21 | Bu | 1384 | 1319 | 23.19 | |||
22 | Bu | 1233 | 1175 | 397.59 | |||
23 | Bu | 677 | 645 | 55.36 | |||
24 | Bu | 238 | 227 | 45.34 |
A | B | C |
---|---|---|
0.19791 | 0.07098 | 0.05224 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.586 | -1.138 | 0.000 |
C2 | -1.586 | 1.138 | 0.000 |
O3 | 1.586 | 0.090 | 0.000 |
O4 | -1.586 | -0.090 | 0.000 |
O5 | 0.513 | -1.925 | 0.000 |
O6 | -0.513 | 1.925 | 0.000 |
H7 | 2.510 | -1.733 | 0.000 |
H8 | -2.510 | 1.733 | 0.000 |
H9 | 0.306 | 1.367 | 0.000 |
H10 | -0.306 | -1.367 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.9045 | 1.2285 | 3.3409 | 1.3312 | 3.7133 | 1.0992 | 5.0026 | 2.8133 | 1.9060 | C2 | 3.9045 | 3.3409 | 1.2285 | 3.7133 | 1.3312 | 5.0026 | 1.0992 | 1.9060 | 2.8133 | O3 | 1.2285 | 3.3409 | 3.1774 | 2.2836 | 2.7877 | 2.0445 | 4.4136 | 1.8080 | 2.3884 | O4 | 3.3409 | 1.2285 | 3.1774 | 2.7877 | 2.2836 | 4.4136 | 2.0445 | 2.3884 | 1.8080 | O5 | 1.3312 | 3.7133 | 2.2836 | 2.7877 | 3.9845 | 2.0068 | 4.7458 | 3.2987 | 0.9907 | O6 | 3.7133 | 1.3312 | 2.7877 | 2.2836 | 3.9845 | 4.7458 | 2.0068 | 0.9907 | 3.2987 | H7 | 1.0992 | 5.0026 | 2.0445 | 4.4136 | 2.0068 | 4.7458 | 6.1011 | 3.8041 | 2.8399 | H8 | 5.0026 | 1.0992 | 4.4136 | 2.0445 | 4.7458 | 2.0068 | 6.1011 | 2.8399 | 3.8041 | H9 | 2.8133 | 1.9060 | 1.8080 | 2.3884 | 3.2987 | 0.9907 | 3.8041 | 2.8399 | 2.8018 | H10 | 1.9060 | 2.8133 | 2.3884 | 1.8080 | 0.9907 | 3.2987 | 2.8399 | 3.8041 | 2.8018 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 134.924 | C1 | O5 | H10 | 109.470 | |
C2 | O4 | H10 | 134.924 | C2 | O6 | H9 | 109.470 | |
O3 | C1 | O5 | 126.243 | O3 | C1 | H7 | 122.789 | |
O3 | H9 | O6 | 169.364 | O4 | C2 | O6 | 126.243 | |
O4 | C2 | H8 | 122.789 | O4 | H10 | O5 | 169.364 | |
O5 | C1 | H7 | 110.968 | O6 | C2 | H8 | 110.968 |