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 | -300.326536 |
Energy at 298.15K | -300.329755 |
HF Energy | -299.767855 |
Nuclear repulsion energy | 159.924746 |
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' | 3425 | 3259 | 69.49 | |||
2 | A' | 3104 | 2953 | 40.45 | |||
3 | A' | 1744 | 1659 | 63.83 | |||
4 | A' | 1570 | 1494 | 13.06 | |||
5 | A' | 1381 | 1314 | 21.52 | |||
6 | A' | 1341 | 1276 | 336.47 | |||
7 | A' | 1169 | 1112 | 11.50 | |||
8 | A' | 833 | 792 | 52.18 | |||
9 | A' | 677 | 644 | 11.23 | |||
10 | A' | 490 | 467 | 2.15 | |||
11 | A' | 295 | 281 | 34.84 | |||
12 | A" | 1040 | 990 | 5.80 | |||
13 | A" | 707 | 673 | 128.21 | |||
14 | A" | 589 | 561 | 33.43 | |||
15 | A" | 230 | 219 | 16.07 |
A | B | C |
---|---|---|
0.35672 | 0.14812 | 0.10466 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.792 | -0.720 | 0.000 |
C2 | 0.000 | 0.593 | 0.000 |
O3 | -0.191 | -1.823 | 0.000 |
O4 | -0.524 | 1.711 | 0.000 |
O5 | 1.358 | 0.361 | 0.000 |
H6 | -1.880 | -0.602 | 0.000 |
H7 | 1.489 | -0.631 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5341 | 1.2553 | 2.4463 | 2.4073 | 1.0939 | 2.2834 | C2 | 1.5341 | 2.4234 | 1.2346 | 1.3782 | 2.2274 | 1.9280 | O3 | 1.2553 | 2.4234 | 3.5493 | 2.6777 | 2.0835 | 2.0603 | O4 | 2.4463 | 1.2346 | 3.5493 | 2.3166 | 2.6809 | 3.0886 | O5 | 2.4073 | 1.3782 | 2.6777 | 2.3166 | 3.3783 | 1.0006 | H6 | 1.0939 | 2.2274 | 2.0835 | 2.6809 | 3.3783 | 3.3693 | H7 | 2.2834 | 1.9280 | 2.0603 | 3.0886 | 1.0006 | 3.3693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.789 | C1 | C2 | O5 | 111.391 | |
C2 | C1 | O3 | 120.307 | C2 | C1 | H6 | 114.864 | |
C2 | O5 | H7 | 107.219 | O3 | C1 | H6 | 124.830 | |
O4 | C2 | O5 | 124.820 |