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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -39.665499 |
Energy at 298.15K | -39.670780 |
HF Energy | -39.194031 |
Nuclear repulsion energy | 48.334268 |
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 | 3791 | 3600 | 22.59 | |||
2 | A | 3120 | 2963 | 73.70 | |||
3 | A | 1553 | 1475 | 1.72 | |||
4 | A | 1410 | 1339 | 4.62 | |||
5 | A | 1217 | 1155 | 3.70 | |||
6 | A | 1050 | 997 | 112.12 | |||
7 | A | 570 | 541 | 111.06 | |||
8 | A | 417 | 396 | 51.28 | |||
9 | B | 3791 | 3599 | 38.45 | |||
10 | B | 3202 | 3040 | 58.33 | |||
11 | B | 1476 | 1401 | 91.86 | |||
12 | B | 1384 | 1314 | 25.38 | |||
13 | B | 1099 | 1043 | 276.54 | |||
14 | B | 1019 | 968 | 6.92 | |||
15 | B | 410 | 389 | 218.93 |
A | B | C |
---|---|---|
1.36192 | 0.33174 | 0.29421 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.539 |
O2 | 0.000 | 1.186 | -0.250 |
O3 | 0.000 | -1.186 | -0.250 |
H4 | -0.906 | -0.080 | 1.164 |
H5 | 0.906 | 0.080 | 1.164 |
H6 | -0.823 | 1.175 | -0.778 |
H7 | 0.823 | -1.175 | -0.778 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4248 | 1.4248 | 1.1030 | 1.1030 | 1.9474 | 1.9474 | O2 | 1.4248 | 2.3721 | 2.1030 | 2.0107 | 0.9780 | 2.5553 | O3 | 1.4248 | 2.3721 | 2.0107 | 2.1030 | 2.5553 | 0.9780 | H4 | 1.1030 | 2.1030 | 2.0107 | 1.8185 | 2.3132 | 2.8209 | H5 | 1.1030 | 2.0107 | 2.1030 | 1.8185 | 2.8209 | 2.3132 | H6 | 1.9474 | 0.9780 | 2.5553 | 2.3132 | 2.8209 | 2.8690 | H7 | 1.9474 | 2.5553 | 0.9780 | 2.8209 | 2.3132 | 2.8690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 106.813 | C1 | O3 | H7 | 106.813 | |
O2 | C1 | O3 | 112.699 | O2 | C1 | H4 | 111.968 | |
O2 | C1 | H5 | 104.674 | O3 | C1 | H4 | 104.674 | |
O3 | C1 | H5 | 111.968 | H4 | C1 | H5 | 111.038 |