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 | -377.396271 |
Energy at 298.15K | -377.400317 |
HF Energy | -376.385806 |
Nuclear repulsion energy | 232.588754 |
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 | 3708 | 3483 | 0.00 | |||
2 | Ag | 1810 | 1700 | 0.00 | |||
3 | Ag | 1462 | 1373 | 0.00 | |||
4 | Ag | 1230 | 1156 | 0.00 | |||
5 | Ag | 830 | 780 | 0.00 | |||
6 | Ag | 564 | 529 | 0.00 | |||
7 | Ag | 414 | 389 | 0.00 | |||
8 | Au | 686 | 644 | 217.43 | |||
9 | Au | 460 | 432 | 67.99 | |||
10 | Au | 119 | 111 | 6.06 | |||
11 | Bg | 784 | 736 | 0.00 | |||
12 | Bg | 665 | 625 | 0.00 | |||
13 | Bu | 3712 | 3486 | 286.22 | |||
14 | Bu | 1836 | 1724 | 405.06 | |||
15 | Bu | 1335 | 1254 | 810.48 | |||
16 | Bu | 1213 | 1139 | 8.34 | |||
17 | Bu | 661 | 621 | 22.29 | |||
18 | Bu | 270 | 254 | 51.26 |
A | B | C |
---|---|---|
0.19066 | 0.12679 | 0.07615 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.050 | 0.767 | 0.000 |
C2 | 0.050 | -0.767 | 0.000 |
O3 | 1.132 | 1.381 | 0.000 |
O4 | -1.132 | -1.381 | 0.000 |
O5 | -1.132 | 1.330 | 0.000 |
O6 | 1.132 | -1.330 | 0.000 |
H7 | 1.819 | 0.687 | 0.000 |
H8 | -1.819 | -0.687 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5371 | 1.3319 | 2.4048 | 1.2196 | 2.4074 | 1.8713 | 2.2900 | C2 | 1.5371 | 2.4048 | 1.3319 | 2.4074 | 1.2196 | 2.2900 | 1.8713 | O3 | 1.3319 | 2.4048 | 3.5709 | 2.2640 | 2.7114 | 0.9770 | 3.6036 | O4 | 2.4048 | 1.3319 | 3.5709 | 2.7114 | 2.2640 | 3.6036 | 0.9770 | O5 | 1.2196 | 2.4074 | 2.2640 | 2.7114 | 3.4934 | 3.0205 | 2.1315 | O6 | 2.4074 | 1.2196 | 2.7114 | 2.2640 | 3.4934 | 2.1315 | 3.0205 | H7 | 1.8713 | 2.2900 | 0.9770 | 3.6036 | 3.0205 | 2.1315 | 3.8897 | H8 | 2.2900 | 1.8713 | 3.6036 | 0.9770 | 2.1315 | 3.0205 | 3.8897 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.712 | C1 | C2 | O6 | 121.262 | |
C1 | O3 | H7 | 107.289 | C2 | C1 | O3 | 113.712 | |
C2 | C1 | O5 | 121.262 | C2 | O4 | H8 | 107.289 | |
O3 | C1 | O5 | 125.026 | O4 | C2 | O6 | 125.026 |