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 | -298.837523 |
Energy at 298.15K | -298.844069 |
HF Energy | -298.598244 |
Nuclear repulsion energy | 188.869729 |
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' | 3511 | 3121 | 4.12 | |||
2 | A' | 3382 | 3006 | 3.98 | |||
3 | A' | 1699 | 1511 | 0.32 | |||
4 | A' | 1436 | 1277 | 0.23 | |||
5 | A' | 1289 | 1145 | 4.21 | |||
6 | A' | 1177 | 1047 | 4.14 | |||
7 | A' | 1079 | 959 | 0.02 | |||
8 | A' | 1045 | 929 | 0.70 | |||
9 | A' | 914 | 813 | 0.37 | |||
10 | A' | 732 | 651 | 2.18 | |||
11 | A' | 388 | 345 | 3.06 | |||
12 | A" | 3505 | 3116 | 0.62 | |||
13 | A" | 3378 | 3002 | 2.74 | |||
14 | A" | 1686 | 1499 | 0.99 | |||
15 | A" | 1465 | 1302 | 1.10 | |||
16 | A" | 1343 | 1193 | 0.05 | |||
17 | A" | 1222 | 1086 | 1.46 | |||
18 | A" | 1176 | 1045 | 10.29 | |||
19 | A" | 1051 | 934 | 1.17 | |||
20 | A" | 762 | 677 | 2.11 | |||
21 | A" | 167 | 149 | 1.79 |
A | B | C |
---|---|---|
0.25909 | 0.24425 | 0.14092 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.548 | -1.092 | 0.000 |
O2 | 0.136 | -0.506 | 1.133 |
O3 | 0.136 | -0.506 | -1.133 |
C4 | 0.136 | 0.930 | 0.794 |
C5 | 0.136 | 0.930 | -0.794 |
H6 | 1.051 | 1.383 | 1.230 |
H7 | 1.051 | 1.383 | -1.230 |
H8 | -0.763 | 1.456 | 1.191 |
H9 | -0.763 | 1.456 | -1.191 |
O1 | O2 | O3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4469 | 1.4469 | 2.2769 | 2.2769 | 3.1920 | 3.1920 | 2.8200 | 2.8200 | O2 | 1.4469 | 2.2658 | 1.4756 | 2.4032 | 2.1010 | 3.1603 | 2.1589 | 3.1711 | O3 | 1.4469 | 2.2658 | 2.4032 | 1.4756 | 3.1603 | 2.1010 | 3.1711 | 2.1589 | C4 | 2.2769 | 1.4756 | 2.4032 | 1.5880 | 1.1097 | 2.2666 | 1.1142 | 2.2411 | C5 | 2.2769 | 2.4032 | 1.4756 | 1.5880 | 2.2666 | 1.1097 | 2.2411 | 1.1142 | H6 | 3.1920 | 2.1010 | 3.1603 | 1.1097 | 2.2666 | 2.4598 | 1.8152 | 3.0252 | H7 | 3.1920 | 3.1603 | 2.1010 | 2.2666 | 1.1097 | 2.4598 | 3.0252 | 1.8152 | H8 | 2.8200 | 2.1589 | 3.1711 | 1.1142 | 2.2411 | 1.8152 | 3.0252 | 2.3810 | H9 | 2.8200 | 3.1711 | 2.1589 | 2.2411 | 1.1142 | 3.0252 | 1.8152 | 2.3810 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | O2 | C4 | 102.349 | O1 | O3 | C5 | 102.349 | |
O2 | O1 | O3 | 103.072 | O2 | C4 | C5 | 103.277 | |
O2 | C4 | H6 | 107.875 | O2 | C4 | H8 | 112.187 | |
O3 | C5 | C4 | 103.277 | O3 | C5 | H7 | 107.875 | |
O3 | C5 | H9 | 112.187 | C4 | C5 | H7 | 113.127 | |
C4 | C5 | H9 | 110.847 | C5 | C4 | H6 | 113.127 | |
C5 | C4 | H8 | 110.847 | H6 | C4 | H8 | 109.413 | |
H7 | C5 | H9 | 109.413 |