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 | -303.486438 |
Energy at 298.15K | |
HF Energy | -302.651680 |
Nuclear repulsion energy | 178.931911 |
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' | 3686 | 3546 | ||||
2 | A' | 3672 | 3533 | ||||
3 | A' | 3038 | 2923 | ||||
4 | A' | 1845 | 1775 | ||||
5 | A' | 1549 | 1490 | ||||
6 | A' | 1518 | 1461 | ||||
7 | A' | 1397 | 1344 | ||||
8 | A' | 1328 | 1278 | ||||
9 | A' | 1209 | 1163 | ||||
10 | A' | 1132 | 1089 | ||||
11 | A' | 878 | 845 | ||||
12 | A' | 650 | 626 | ||||
13 | A' | 475 | 457 | ||||
14 | A' | 291 | 280 | ||||
15 | A" | 3072 | 2956 | ||||
16 | A" | 1258 | 1211 | ||||
17 | A" | 1065 | 1024 | ||||
18 | A" | 670 | 645 | ||||
19 | A" | 508 | 489 | ||||
20 | A" | 278 | 267 | ||||
21 | A" | 42i | 40i |
A | B | C |
---|---|---|
0.35182 | 0.13451 | 0.09913 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.604 | -0.868 | 0.000 |
C2 | 0.000 | 0.523 | 0.000 |
O3 | -0.940 | 1.493 | 0.000 |
O4 | 1.200 | 0.738 | 0.000 |
O5 | 0.406 | -1.853 | 0.000 |
H6 | -1.250 | -0.964 | 0.888 |
H7 | -1.250 | -0.964 | -0.888 |
H8 | 1.256 | -1.370 | 0.000 |
H9 | -0.458 | 2.347 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5164 | 2.3848 | 2.4157 | 1.4117 | 1.1017 | 1.1017 | 1.9268 | 3.2177 | C2 | 1.5164 | 1.3512 | 1.2194 | 2.4107 | 2.1358 | 2.1358 | 2.2715 | 1.8803 | O3 | 2.3848 | 1.3512 | 2.2700 | 3.6073 | 2.6312 | 2.6312 | 3.6084 | 0.9803 | O4 | 2.4157 | 1.2194 | 2.2700 | 2.7103 | 3.1126 | 3.1126 | 2.1087 | 2.3103 | O5 | 1.4117 | 2.4107 | 3.6073 | 2.7103 | 2.0786 | 2.0786 | 0.9774 | 4.2880 | H6 | 1.1017 | 2.1358 | 2.6312 | 3.1126 | 2.0786 | 1.7755 | 2.6888 | 3.5181 | H7 | 1.1017 | 2.1358 | 2.6312 | 3.1126 | 2.0786 | 1.7755 | 2.6888 | 3.5181 | H8 | 1.9268 | 2.2715 | 3.6084 | 2.1087 | 0.9774 | 2.6888 | 2.6888 | 4.0926 | H9 | 3.2177 | 1.8803 | 0.9803 | 2.3103 | 4.2880 | 3.5181 | 3.5181 | 4.0926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.403 | C1 | C2 | O4 | 123.653 | |
C1 | O5 | H8 | 106.077 | C2 | C1 | O5 | 110.788 | |
C2 | C1 | H6 | 108.288 | C2 | C1 | H7 | 108.288 | |
C2 | O3 | H9 | 106.421 | O3 | C2 | O4 | 123.944 | |
O5 | C1 | H6 | 110.986 | O5 | C1 | H7 | 110.986 | |
H6 | C1 | H7 | 107.375 |