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 | CS | 1A |
hartrees | |
---|---|
Energy at 0K | -301.509594 |
Energy at 298.15K | -301.515124 |
HF Energy | -300.958852 |
Nuclear repulsion energy | 176.731157 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3544 | 3446 | 21.86 | |||
2 | A' | 3509 | 3411 | 17.29 | |||
3 | A' | 3050 | 2965 | 15.14 | |||
4 | A' | 1809 | 1759 | 143.31 | |||
5 | A' | 1590 | 1546 | 9.00 | |||
6 | A' | 1502 | 1460 | 41.89 | |||
7 | A' | 1410 | 1371 | 83.44 | |||
8 | A' | 1344 | 1307 | 36.69 | |||
9 | A' | 1145 | 1113 | 228.68 | |||
10 | A' | 1044 | 1015 | 114.52 | |||
11 | A' | 844 | 821 | 35.08 | |||
12 | A' | 648 | 630 | 21.82 | |||
13 | A' | 465 | 452 | 28.91 | |||
14 | A' | 279 | 271 | 7.28 | |||
15 | A" | 3077 | 2992 | 22.63 | |||
16 | A" | 1247 | 1212 | 1.51 | |||
17 | A" | 1093 | 1063 | 0.68 | |||
18 | A" | 642 | 624 | 181.36 | |||
19 | A" | 519 | 504 | 18.34 | |||
20 | A" | 302 | 294 | 88.73 | |||
21 | A" | 64 | 62 | 26.36 |
A | B | C |
---|---|---|
0.34339 | 0.13163 | 0.09690 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.619 | -0.870 | 0.000 |
C2 | 0.000 | 0.524 | 0.000 |
O3 | -0.962 | 1.506 | 0.000 |
O4 | 1.209 | 0.739 | 0.000 |
O5 | 0.435 | -1.873 | 0.000 |
H6 | -1.257 | -0.964 | 0.890 |
H7 | -1.257 | -0.964 | -0.890 |
H8 | 1.291 | -1.368 | 0.000 |
H9 | -0.525 | 2.397 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5247 | 2.4002 | 2.4354 | 1.4554 | 1.0990 | 1.0990 | 1.9736 | 3.2684 | C2 | 1.5247 | 1.3746 | 1.2283 | 2.4362 | 2.1409 | 2.1409 | 2.2902 | 1.9458 | O3 | 2.4002 | 1.3746 | 2.3025 | 3.6565 | 2.6413 | 2.6413 | 3.6515 | 0.9928 | O4 | 2.4354 | 1.2283 | 2.3025 | 2.7249 | 3.1262 | 3.1262 | 2.1089 | 2.3994 | O5 | 1.4554 | 2.4362 | 3.6565 | 2.7249 | 2.1172 | 2.1172 | 0.9937 | 4.3773 | H6 | 1.0990 | 2.1409 | 2.6413 | 3.1262 | 2.1172 | 1.7800 | 2.7288 | 3.5528 | H7 | 1.0990 | 2.1409 | 2.6413 | 3.1262 | 2.1172 | 1.7800 | 2.7288 | 3.5528 | H8 | 1.9736 | 2.2902 | 3.6515 | 2.1089 | 0.9937 | 2.7288 | 2.7288 | 4.1804 | H9 | 3.2684 | 1.9458 | 0.9928 | 2.3994 | 4.3773 | 3.5528 | 3.5528 | 4.1804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 111.649 | C1 | C2 | O4 | 124.053 | |
C1 | O5 | H8 | 105.841 | C2 | C1 | O5 | 109.649 | |
C2 | C1 | H6 | 108.276 | C2 | C1 | H7 | 108.276 | |
C2 | O3 | H9 | 109.497 | O3 | C2 | O4 | 124.298 | |
O5 | C1 | H6 | 111.195 | O5 | C1 | H7 | 111.195 | |
H6 | C1 | H7 | 108.151 |