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 | -378.777543 |
Energy at 298.15K | -378.783445 |
HF Energy | -377.589266 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 235.878544 |
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 | 3202 | 3024 | 0.00 | |||
2 | Ag | 3141 | 2967 | 0.00 | |||
3 | Ag | 1756 | 1658 | 0.00 | |||
4 | Ag | 1498 | 1415 | 0.00 | |||
5 | Ag | 1430 | 1350 | 0.00 | |||
6 | Ag | 1274 | 1203 | 0.00 | |||
7 | Ag | 687 | 649 | 0.00 | |||
8 | Ag | 207 | 196 | 0.00 | |||
9 | Ag | 171 | 161 | 0.00 | |||
10 | Au | 1123 | 1061 | 44.14 | |||
11 | Au | 985 | 930 | 160.48 | |||
12 | Au | 177 | 167 | 6.55 | |||
13 | Au | 72 | 68 | 1.65 | |||
14 | Bg | 1101 | 1040 | 0.00 | |||
15 | Bg | 965 | 911 | 0.00 | |||
16 | Bg | 274 | 259 | 0.00 | |||
17 | Bu | 3316 | 3132 | 2112.60 | |||
18 | Bu | 3136 | 2962 | 300.00 | |||
19 | Bu | 1819 | 1718 | 641.53 | |||
20 | Bu | 1472 | 1390 | 0.53 | |||
21 | Bu | 1423 | 1344 | 42.98 | |||
22 | Bu | 1277 | 1206 | 312.50 | |||
23 | Bu | 719 | 679 | 40.17 | |||
24 | Bu | 278 | 263 | 63.94 |
A | B | C |
---|---|---|
0.20128 | 0.07665 | 0.05551 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.571 | -1.115 | 0.000 |
C2 | -1.571 | 1.115 | 0.000 |
O3 | 1.571 | 0.098 | 0.000 |
O4 | -1.571 | -0.098 | 0.000 |
O5 | 0.519 | -1.903 | 0.000 |
O6 | -0.519 | 1.903 | 0.000 |
H7 | 2.495 | -1.706 | 0.000 |
H8 | -2.495 | 1.706 | 0.000 |
H9 | 0.289 | 1.347 | 0.000 |
H10 | -0.289 | -1.347 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8523 | 1.2128 | 3.3022 | 1.3148 | 3.6709 | 1.0968 | 4.9482 | 2.7750 | 1.8746 | C2 | 3.8523 | 3.3022 | 1.2128 | 3.6709 | 1.3148 | 4.9482 | 1.0968 | 1.8746 | 2.7750 | O3 | 1.2128 | 3.3022 | 3.1480 | 2.2611 | 2.7616 | 2.0268 | 4.3720 | 1.7893 | 2.3554 | O4 | 3.3022 | 1.2128 | 3.1480 | 2.7616 | 2.2611 | 4.3720 | 2.0268 | 2.3554 | 1.7893 | O5 | 1.3148 | 3.6709 | 2.2611 | 2.7616 | 3.9457 | 1.9855 | 4.7020 | 3.2582 | 0.9814 | O6 | 3.6709 | 1.3148 | 2.7616 | 2.2611 | 3.9457 | 4.7020 | 1.9855 | 0.9814 | 3.2582 | H7 | 1.0968 | 4.9482 | 2.0268 | 4.3720 | 1.9855 | 4.7020 | 6.0444 | 3.7660 | 2.8070 | H8 | 4.9482 | 1.0968 | 4.3720 | 2.0268 | 4.7020 | 1.9855 | 6.0444 | 2.8070 | 3.7660 | H9 | 2.7750 | 1.8746 | 1.7893 | 2.3554 | 3.2582 | 0.9814 | 3.7660 | 2.8070 | 2.7549 | H10 | 1.8746 | 2.7750 | 2.3554 | 1.7893 | 0.9814 | 3.2582 | 2.8070 | 3.7660 | 2.7549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 134.249 | C1 | O5 | H10 | 108.583 | |
C2 | O4 | H10 | 134.249 | C2 | O6 | H9 | 108.583 | |
O3 | C1 | O5 | 126.864 | O3 | C1 | H7 | 122.621 | |
O3 | H9 | O6 | 170.304 | O4 | C2 | O6 | 126.864 | |
O4 | C2 | H8 | 122.621 | O4 | H10 | O5 | 170.304 | |
O5 | C1 | H7 | 110.515 | O6 | C2 | H8 | 110.515 |