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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -193.092694 |
Energy at 298.15K | -193.098596 |
HF Energy | -192.825846 |
Nuclear repulsion energy | 119.684174 |
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 | 3168 | 3039 | 5.38 | 62.43 | 0.56 | 0.72 |
2 | A | 3110 | 2983 | 0.23 | 12.02 | 0.72 | 0.83 |
3 | A | 3059 | 2934 | 6.84 | 318.41 | 0.00 | 0.01 |
4 | A | 1768 | 1696 | 169.13 | 12.63 | 0.55 | 0.71 |
5 | A | 1485 | 1425 | 23.70 | 11.25 | 0.62 | 0.76 |
6 | A | 1482 | 1421 | 8.24 | 9.18 | 0.71 | 0.83 |
7 | A | 1399 | 1342 | 16.53 | 1.17 | 0.71 | 0.83 |
8 | A | 1092 | 1048 | 0.01 | 1.95 | 0.15 | 0.26 |
9 | A | 894 | 858 | 0.02 | 0.25 | 0.46 | 0.63 |
10 | A | 795 | 763 | 1.70 | 16.47 | 0.10 | 0.18 |
11 | A | 381 | 365 | 1.52 | 0.59 | 0.68 | 0.81 |
12 | A | 33 | 31 | 0.00 | 0.18 | 0.75 | 0.86 |
13 | B | 3167 | 3038 | 10.58 | 48.92 | 0.75 | 0.86 |
14 | B | 3117 | 2990 | 15.31 | 89.18 | 0.75 | 0.86 |
15 | B | 3052 | 2928 | 1.00 | 1.68 | 0.75 | 0.86 |
16 | B | 1505 | 1444 | 18.76 | 0.03 | 0.75 | 0.86 |
17 | B | 1475 | 1415 | 0.40 | 0.95 | 0.75 | 0.86 |
18 | B | 1401 | 1344 | 57.17 | 0.01 | 0.75 | 0.86 |
19 | B | 1249 | 1198 | 63.47 | 4.98 | 0.75 | 0.86 |
20 | B | 1127 | 1081 | 2.21 | 0.19 | 0.75 | 0.86 |
21 | B | 899 | 863 | 7.78 | 1.57 | 0.75 | 0.86 |
22 | B | 534 | 512 | 14.59 | 1.23 | 0.75 | 0.86 |
23 | B | 490 | 470 | 0.67 | 0.33 | 0.75 | 0.86 |
24 | B | 132 | 127 | 0.11 | 0.01 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.33960 | 0.28643 | 0.16478 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.183 |
O2 | 0.000 | 0.000 | 1.396 |
C3 | 0.000 | 1.283 | -0.612 |
C4 | 0.000 | -1.283 | -0.612 |
H5 | 0.067 | 2.136 | 0.056 |
H6 | -0.067 | -2.136 | 0.056 |
H7 | 0.833 | 1.294 | -1.315 |
H8 | -0.915 | 1.351 | -1.202 |
H9 | -0.833 | -1.294 | -1.315 |
H10 | 0.915 | -1.351 | -1.202 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2131 | 1.5094 | 1.5094 | 2.1403 | 2.1403 | 2.1473 | 2.1395 | 2.1473 | 2.1395 | O2 | 1.2131 | 2.3828 | 2.3828 | 2.5221 | 2.5221 | 3.1169 | 3.0673 | 3.1169 | 3.0673 | C3 | 1.5094 | 2.3828 | 2.5663 | 1.0847 | 3.4839 | 1.0898 | 1.0903 | 2.7982 | 2.8497 | C4 | 1.5094 | 2.3828 | 2.5663 | 3.4839 | 1.0847 | 2.7982 | 2.8497 | 1.0898 | 1.0903 | H5 | 2.1403 | 2.5221 | 1.0847 | 3.4839 | 4.2731 | 1.7812 | 1.7776 | 3.8012 | 3.8016 | H6 | 2.1403 | 2.5221 | 3.4839 | 1.0847 | 4.2731 | 3.8012 | 3.8016 | 1.7812 | 1.7776 | H7 | 2.1473 | 3.1169 | 1.0898 | 2.7982 | 1.7812 | 3.8012 | 1.7521 | 3.0780 | 2.6483 | H8 | 2.1395 | 3.0673 | 1.0903 | 2.8497 | 1.7776 | 3.8016 | 1.7521 | 2.6483 | 3.2621 | H9 | 2.1473 | 3.1169 | 2.7982 | 1.0898 | 3.8012 | 1.7812 | 3.0780 | 2.6483 | 1.7521 | H10 | 2.1395 | 3.0673 | 2.8497 | 1.0903 | 3.8016 | 1.7776 | 2.6483 | 3.2621 | 1.7521 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 110.118 | C1 | C3 | H7 | 110.365 | |
C1 | C3 | H8 | 109.718 | C1 | C4 | H6 | 110.118 | |
C1 | C4 | H9 | 110.365 | C1 | C4 | H10 | 109.718 | |
O2 | C1 | C3 | 121.774 | O2 | C1 | C4 | 121.774 | |
C3 | C1 | C4 | 116.453 | H5 | C3 | H7 | 109.994 | |
H5 | C3 | H8 | 109.629 | H6 | C4 | H9 | 109.994 | |
H6 | C4 | H10 | 109.629 | H7 | C3 | H8 | 106.961 | |
H9 | C4 | H10 | 106.961 |