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 | -303.478672 |
Energy at 298.15K | |
HF Energy | -302.668962 |
Nuclear repulsion energy | 179.459085 |
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' | 3820 | 3578 | 53.44 | |||
2 | A' | 3815 | 3572 | 93.77 | |||
3 | A' | 3114 | 2916 | 24.73 | |||
4 | A' | 1844 | 1727 | 216.78 | |||
5 | A' | 1560 | 1461 | 4.98 | |||
6 | A' | 1516 | 1419 | 9.34 | |||
7 | A' | 1386 | 1298 | 156.50 | |||
8 | A' | 1325 | 1241 | 19.11 | |||
9 | A' | 1198 | 1122 | 126.27 | |||
10 | A' | 1141 | 1068 | 234.25 | |||
11 | A' | 885 | 829 | 34.90 | |||
12 | A' | 653 | 611 | 19.34 | |||
13 | A' | 477 | 447 | 28.26 | |||
14 | A' | 287 | 269 | 8.05 | |||
15 | A" | 3160 | 2959 | 20.78 | |||
16 | A" | 1274 | 1193 | 0.68 | |||
17 | A" | 1072 | 1004 | 0.33 | |||
18 | A" | 672 | 629 | 148.33 | |||
19 | A" | 511 | 478 | 4.18 | |||
20 | A" | 284 | 266 | 74.11 | |||
21 | A" | 38i | 36i | 25.30 |
A | B | C |
---|---|---|
0.35256 | 0.13549 | 0.09969 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.603 | -0.864 | 0.000 |
C2 | 0.000 | 0.521 | 0.000 |
O3 | -0.940 | 1.489 | 0.000 |
O4 | 1.202 | 0.733 | 0.000 |
O5 | 0.404 | -1.847 | 0.000 |
H6 | -1.244 | -0.955 | 0.881 |
H7 | -1.244 | -0.955 | -0.881 |
H8 | 1.243 | -1.364 | 0.000 |
H9 | -0.462 | 2.334 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5108 | 2.3771 | 2.4095 | 1.4070 | 1.0936 | 1.0936 | 1.9125 | 3.2015 | C2 | 1.5108 | 1.3492 | 1.2202 | 2.4028 | 2.1226 | 2.1226 | 2.2581 | 1.8710 | O3 | 2.3771 | 1.3492 | 2.2716 | 3.5967 | 2.6160 | 2.6160 | 3.5924 | 0.9713 | O4 | 2.4095 | 1.2202 | 2.2716 | 2.7005 | 3.0999 | 3.0999 | 2.0967 | 2.3095 | O5 | 1.4070 | 2.4028 | 3.5967 | 2.7005 | 2.0707 | 2.0707 | 0.9689 | 4.2703 | H6 | 1.0936 | 2.1226 | 2.6160 | 3.0999 | 2.0707 | 1.7617 | 2.6705 | 3.4944 | H7 | 1.0936 | 2.1226 | 2.6160 | 3.0999 | 2.0707 | 1.7617 | 2.6705 | 3.4944 | H8 | 1.9125 | 2.2581 | 3.5924 | 2.0967 | 0.9689 | 2.6705 | 2.6705 | 4.0722 | H9 | 3.2015 | 1.8710 | 0.9713 | 2.3095 | 4.2703 | 3.4944 | 3.4944 | 4.0722 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.312 | C1 | C2 | O4 | 123.483 | |
C1 | O5 | H8 | 105.725 | C2 | C1 | O5 | 110.819 | |
C2 | C1 | H6 | 108.102 | C2 | C1 | H7 | 108.102 | |
C2 | O3 | H9 | 106.327 | O3 | C2 | O4 | 124.206 | |
O5 | C1 | H6 | 111.183 | O5 | C1 | H7 | 111.183 | |
H6 | C1 | H7 | 107.302 |