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 | -374.924690 |
Energy at 298.15K | -374.928744 |
HF Energy | -374.241585 |
Nuclear repulsion energy | 229.425136 |
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 | 3453 | 3318 | 0.00 | |||
2 | Ag | 1779 | 1710 | 0.00 | |||
3 | Ag | 1380 | 1326 | 0.00 | |||
4 | Ag | 1209 | 1162 | 0.00 | |||
5 | Ag | 765 | 735 | 0.00 | |||
6 | Ag | 562 | 540 | 0.00 | |||
7 | Ag | 410 | 394 | 0.00 | |||
8 | Au | 672 | 646 | 315.40 | |||
9 | Au | 462 | 444 | 46.40 | |||
10 | Au | 158 | 152 | 2.24 | |||
11 | Bg | 797 | 766 | 0.00 | |||
12 | Bg | 668 | 642 | 0.00 | |||
13 | Bu | 3454 | 3320 | 142.57 | |||
14 | Bu | 1803 | 1733 | 175.93 | |||
15 | Bu | 1307 | 1256 | 730.20 | |||
16 | Bu | 1167 | 1122 | 117.50 | |||
17 | Bu | 658 | 632 | 22.73 | |||
18 | Bu | 262 | 252 | 56.75 |
A | B | C |
---|---|---|
0.18314 | 0.12529 | 0.07440 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.059 | 0.771 | 0.000 |
C2 | 0.059 | -0.771 | 0.000 |
O3 | 1.154 | 1.393 | 0.000 |
O4 | -1.154 | -1.393 | 0.000 |
O5 | -1.154 | 1.334 | 0.000 |
O6 | 1.154 | -1.334 | 0.000 |
H7 | 1.865 | 0.691 | 0.000 |
H8 | -1.865 | -0.691 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5458 | 1.3635 | 2.4251 | 1.2321 | 2.4296 | 1.9255 | 2.3232 | C2 | 1.5458 | 2.4251 | 1.3635 | 2.4296 | 1.2321 | 2.3232 | 1.9255 | O3 | 1.3635 | 2.4251 | 3.6182 | 2.3097 | 2.7272 | 0.9991 | 3.6685 | O4 | 2.4251 | 1.3635 | 3.6182 | 2.7272 | 2.3097 | 3.6685 | 0.9991 | O5 | 1.2321 | 2.4296 | 2.3097 | 2.7272 | 3.5289 | 3.0873 | 2.1459 | O6 | 2.4296 | 1.2321 | 2.7272 | 2.3097 | 3.5289 | 2.1459 | 3.0873 | H7 | 1.9255 | 2.3232 | 0.9991 | 3.6685 | 3.0873 | 2.1459 | 3.9775 | H8 | 2.3232 | 1.9255 | 3.6685 | 0.9991 | 2.1459 | 3.0873 | 3.9775 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 112.785 | C1 | C2 | O6 | 121.587 | |
C1 | O3 | H7 | 108.185 | C2 | C1 | O3 | 112.785 | |
C2 | C1 | O5 | 121.587 | C2 | O4 | H8 | 108.185 | |
O3 | C1 | O5 | 125.628 | O4 | C2 | O6 | 125.628 |