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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.363971 |
Energy at 298.15K | -303.370795 |
HF Energy | -302.525843 |
Nuclear repulsion energy | 196.340210 |
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 | 3211 | 3010 | 1.44 | |||
2 | A | 3126 | 2931 | 0.69 | |||
3 | A | 1605 | 1505 | 0.07 | |||
4 | A | 1482 | 1389 | 21.67 | |||
5 | A | 1268 | 1189 | 3.93 | |||
6 | A | 1191 | 1117 | 0.28 | |||
7 | A | 1114 | 1044 | 40.35 | |||
8 | A | 1019 | 955 | 45.53 | |||
9 | A | 902 | 845 | 16.06 | |||
10 | A | 774 | 726 | 0.32 | |||
11 | A | 387 | 363 | 6.14 | |||
12 | B | 3211 | 3011 | 56.21 | |||
13 | B | 3123 | 2928 | 124.31 | |||
14 | B | 1593 | 1493 | 10.60 | |||
15 | B | 1414 | 1326 | 2.15 | |||
16 | B | 1260 | 1181 | 8.03 | |||
17 | B | 1183 | 1110 | 16.72 | |||
18 | B | 1164 | 1092 | 197.09 | |||
19 | B | 1020 | 956 | 3.74 | |||
20 | B | 733 | 687 | 3.29 | |||
21 | B | 175 | 164 | 19.04 |
A | B | C |
---|---|---|
0.27528 | 0.27160 | 0.15335 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.186 |
C2 | 0.000 | 1.121 | 0.321 |
C3 | 0.000 | -1.121 | 0.321 |
O4 | -0.380 | -0.620 | -0.947 |
O5 | 0.380 | 0.620 | -0.947 |
H6 | -0.996 | 1.567 | 0.283 |
H7 | 0.996 | -1.567 | 0.283 |
H8 | 0.757 | 1.844 | 0.620 |
H9 | -0.757 | -1.844 | 0.620 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4164 | 1.4164 | 2.2538 | 2.2538 | 2.0652 | 2.0652 | 2.0724 | 2.0724 | C2 | 1.4164 | 2.2425 | 2.1873 | 1.4150 | 1.0922 | 2.8673 | 1.0884 | 3.0749 | C3 | 1.4164 | 2.2425 | 1.4150 | 2.1873 | 2.8673 | 1.0922 | 3.0749 | 1.0884 | O4 | 2.2538 | 2.1873 | 1.4150 | 1.4553 | 2.5839 | 2.0744 | 3.1336 | 2.0230 | O5 | 2.2538 | 1.4150 | 2.1873 | 1.4553 | 2.0744 | 2.5839 | 2.0230 | 3.1336 | H6 | 2.0652 | 1.0922 | 2.8673 | 2.5839 | 2.0744 | 3.7141 | 1.8067 | 3.4361 | H7 | 2.0652 | 2.8673 | 1.0922 | 2.0744 | 2.5839 | 3.7141 | 3.4361 | 1.8067 | H8 | 2.0724 | 1.0884 | 3.0749 | 3.1336 | 2.0230 | 1.8067 | 3.4361 | 3.9868 | H9 | 2.0724 | 3.0749 | 1.0884 | 2.0230 | 3.1336 | 3.4361 | 1.8067 | 3.9868 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 73.970 | O1 | C2 | H6 | 110.149 | |
O1 | C2 | H8 | 110.979 | O1 | C3 | O5 | 73.970 | |
O1 | C3 | H7 | 110.149 | O1 | C3 | H9 | 110.979 | |
C2 | O1 | C3 | 104.667 | C2 | O4 | O5 | 39.676 | |
C3 | O5 | O4 | 39.676 | O4 | C2 | H6 | 98.413 | |
O4 | C2 | H8 | 143.964 | O5 | C3 | H7 | 98.413 | |
O5 | C3 | H9 | 143.964 | H6 | C2 | H8 | 111.892 | |
H7 | C3 | H9 | 111.892 |