Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -59.544647 |
Energy at 298.15K | -59.547541 |
HF Energy | -59.045749 |
Nuclear repulsion energy | 83.909780 |
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' | 3597 | 3476 | 80.26 | |||
2 | A' | 3111 | 3006 | 44.82 | |||
3 | A' | 1627 | 1572 | 83.61 | |||
4 | A' | 1523 | 1472 | 32.45 | |||
5 | A' | 1323 | 1279 | 4.11 | |||
6 | A' | 1255 | 1213 | 356.81 | |||
7 | A' | 1156 | 1117 | 3.47 | |||
8 | A' | 817 | 789 | 83.90 | |||
9 | A' | 633 | 611 | 11.96 | |||
10 | A' | 475 | 459 | 6.31 | |||
11 | A' | 265 | 256 | 32.42 | |||
12 | A" | 928 | 897 | 6.63 | |||
13 | A" | 607 | 587 | 130.53 | |||
14 | A" | 507 | 490 | 74.22 | |||
15 | A" | 162 | 157 | 33.00 |
A | B | C |
---|---|---|
0.33512 | 0.14090 | 0.09920 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.806 | -0.755 | 0.000 |
C2 | 0.000 | 0.589 | 0.000 |
O3 | -0.200 | -1.882 | 0.000 |
O4 | -0.562 | 1.722 | 0.000 |
O5 | 1.398 | 0.431 | 0.000 |
H6 | -1.911 | -0.654 | 0.000 |
H7 | 1.659 | -0.528 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5673 | 1.2795 | 2.4888 | 2.5030 | 1.1094 | 2.4757 | C2 | 1.5673 | 2.4791 | 1.2645 | 1.4070 | 2.2798 | 2.0004 | O3 | 1.2795 | 2.4791 | 3.6218 | 2.8115 | 2.1056 | 2.2999 | O4 | 2.4888 | 1.2645 | 3.6218 | 2.3469 | 2.7323 | 3.1618 | O5 | 2.5030 | 1.4070 | 2.8115 | 2.3469 | 3.4824 | 0.9943 | H6 | 1.1094 | 2.2798 | 2.1056 | 2.7323 | 3.4824 | 3.5724 | H7 | 2.4757 | 2.0004 | 2.2999 | 3.1618 | 0.9943 | 3.5724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.660 | C1 | C2 | O5 | 114.504 | |
C2 | C1 | O3 | 120.783 | C2 | C1 | H6 | 115.744 | |
C2 | O5 | H7 | 111.677 | O3 | C1 | H6 | 123.473 | |
O4 | C2 | O5 | 122.836 |