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 | -228.441316 |
Energy at 298.15K | -228.446202 |
HF Energy | -227.807734 |
Nuclear repulsion energy | 120.754646 |
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' | 3716 | 3509 | 53.40 | |||
2 | A' | 3212 | 3033 | 5.28 | |||
3 | A' | 3097 | 2925 | 1.87 | |||
4 | A' | 1896 | 1790 | 276.73 | |||
5 | A' | 1527 | 1442 | 12.40 | |||
6 | A' | 1471 | 1389 | 72.83 | |||
7 | A' | 1399 | 1321 | 23.63 | |||
8 | A' | 1261 | 1191 | 217.23 | |||
9 | A' | 1038 | 980 | 53.62 | |||
10 | A' | 891 | 841 | 2.23 | |||
11 | A' | 592 | 559 | 47.70 | |||
12 | A' | 427 | 403 | 4.41 | |||
13 | A" | 3170 | 2994 | 4.74 | |||
14 | A" | 1525 | 1440 | 8.90 | |||
15 | A" | 1103 | 1042 | 8.19 | |||
16 | A" | 687 | 649 | 123.43 | |||
17 | A" | 554 | 523 | 22.29 | |||
18 | A" | 95 | 90 | 0.39 |
A | B | C |
---|---|---|
0.37552 | 0.31493 | 0.17695 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.999 | -0.981 | 0.000 |
C2 | 0.000 | 0.144 | 0.000 |
O3 | 0.285 | 1.329 | 0.000 |
H4 | 1.990 | -0.528 | 0.000 |
H5 | 0.872 | -1.614 | 0.886 |
H6 | 0.872 | -1.614 | -0.886 |
O7 | -1.275 | -0.297 | 0.000 |
H8 | -1.805 | 0.520 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5049 | 2.4179 | 1.0887 | 1.0964 | 1.0964 | 2.3748 | 3.1807 | C2 | 1.5049 | 1.2184 | 2.1002 | 2.1533 | 2.1533 | 1.3495 | 1.8437 | O3 | 2.4179 | 1.2184 | 2.5212 | 3.1292 | 3.1292 | 2.2535 | 2.2406 | H4 | 1.0887 | 2.1002 | 2.5212 | 1.7927 | 1.7927 | 3.2728 | 3.9367 | H5 | 1.0964 | 2.1533 | 3.1292 | 1.7927 | 1.7714 | 2.6694 | 3.5361 | H6 | 1.0964 | 2.1533 | 3.1292 | 1.7927 | 1.7714 | 2.6694 | 3.5361 | O7 | 2.3748 | 1.3495 | 2.2535 | 3.2728 | 2.6694 | 2.6694 | 0.9744 | H8 | 3.1807 | 1.8437 | 2.2406 | 3.9367 | 3.5361 | 3.5361 | 0.9744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 124.882 | C1 | C2 | O7 | 112.495 | |
C2 | C1 | H4 | 107.049 | C2 | C1 | H5 | 110.766 | |
C2 | C1 | H6 | 110.766 | C2 | O7 | H8 | 103.826 | |
O3 | C2 | O7 | 122.623 | H4 | C1 | H5 | 110.254 | |
H4 | C1 | H6 | 110.254 | H5 | C1 | H6 | 107.773 |