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 | -51.638692 |
Energy at 298.15K | -51.646693 |
HF Energy | -51.186459 |
Nuclear repulsion energy | 104.361653 |
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 | 3172 | 3065 | 13.41 | |||
2 | A | 3082 | 2978 | 21.61 | |||
3 | A | 3077 | 2974 | 133.19 | |||
4 | A | 1547 | 1495 | 2.64 | |||
5 | A | 1531 | 1480 | 0.11 | |||
6 | A | 1369 | 1323 | 3.31 | |||
7 | A | 1224 | 1183 | 7.49 | |||
8 | A | 1146 | 1107 | 16.93 | |||
9 | A | 1137 | 1099 | 0.47 | |||
10 | A | 1050 | 1014 | 126.62 | |||
11 | A | 948 | 916 | 14.18 | |||
12 | A | 856 | 827 | 5.97 | |||
13 | A | 665 | 643 | 0.04 | |||
14 | A | 239 | 231 | 1.14 | |||
15 | A | 3187 | 3080 | 94.46 | |||
16 | A | 3180 | 3072 | 39.61 | |||
17 | A | 3076 | 2972 | 71.48 | |||
18 | A | 1525 | 1474 | 2.53 | |||
19 | A | 1390 | 1343 | 2.28 | |||
20 | A | 1332 | 1287 | 0.73 | |||
21 | A | 1172 | 1132 | 1.14 | |||
22 | A | 1102 | 1065 | 13.72 | |||
23 | A | 1004 | 970 | 20.83 | |||
24 | A | 893 | 863 | 21.34 | |||
25 | A | 817 | 789 | 57.15 | |||
26 | A | 624 | 603 | 7.31 | |||
27 | A | 36 | 35 | 41.98 |
A | B | C |
---|---|---|
0.23599 | 0.23466 | 0.13068 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.279 |
C2 | -0.300 | 0.722 | -1.002 |
C3 | 0.300 | -0.722 | -1.002 |
O4 | 0.000 | 1.203 | 0.393 |
O5 | 0.000 | -1.203 | 0.393 |
H6 | 0.922 | 0.043 | 1.887 |
H7 | -0.922 | -0.043 | 1.887 |
H8 | -1.397 | 0.714 | -1.169 |
H9 | 1.397 | -0.714 | -1.169 |
H10 | -0.204 | -1.426 | -1.689 |
H11 | 0.204 | 1.426 | -1.689 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4110 | 2.4110 | 1.4935 | 1.4935 | 1.1057 | 1.1057 | 2.9069 | 2.9069 | 3.2986 | 3.2986 | C2 | 2.4110 | 1.5646 | 1.5060 | 2.3967 | 3.2099 | 3.0531 | 1.1093 | 2.2295 | 2.2579 | 1.1049 | C3 | 2.4110 | 1.5646 | 2.3967 | 1.5060 | 3.0531 | 3.2099 | 2.2295 | 1.1093 | 1.1049 | 2.2579 | O4 | 1.4935 | 1.5060 | 2.3967 | 2.4059 | 2.1041 | 2.1528 | 2.1519 | 2.8401 | 3.3600 | 2.1039 | O5 | 1.4935 | 2.3967 | 1.5060 | 2.4059 | 2.1528 | 2.1041 | 2.8401 | 2.1519 | 2.1039 | 3.3600 | H6 | 1.1057 | 3.2099 | 3.0531 | 2.1041 | 2.1528 | 1.8460 | 3.8945 | 3.1842 | 4.0267 | 3.9011 | H7 | 1.1057 | 3.0531 | 3.2099 | 2.1528 | 2.1041 | 1.8460 | 3.1842 | 3.8945 | 3.9011 | 4.0267 | H8 | 2.9069 | 1.1093 | 2.2295 | 2.1519 | 2.8401 | 3.8945 | 3.1842 | 3.1374 | 2.5050 | 1.8273 | H9 | 2.9069 | 2.2295 | 1.1093 | 2.8401 | 2.1519 | 3.1842 | 3.8945 | 3.1374 | 1.8273 | 2.5050 | H10 | 3.2986 | 2.2579 | 1.1049 | 3.3600 | 2.1039 | 4.0267 | 3.9011 | 2.5050 | 1.8273 | 2.8815 | H11 | 3.2986 | 1.1049 | 2.2579 | 2.1039 | 3.3600 | 3.9011 | 4.0267 | 1.8273 | 2.5050 | 2.8815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 106.986 | C1 | O5 | C3 | 106.986 | |
C2 | C3 | O5 | 102.602 | C2 | C3 | H9 | 111.854 | |
C2 | C3 | H10 | 114.421 | C3 | C2 | O4 | 102.602 | |
C3 | C2 | H8 | 111.854 | C3 | C2 | H11 | 114.421 | |
O4 | C1 | O5 | 107.308 | O4 | C1 | H6 | 107.154 | |
O4 | C1 | H7 | 110.963 | O4 | C2 | H8 | 109.803 | |
O4 | C2 | H11 | 106.366 | O5 | C1 | H6 | 110.963 | |
O5 | C1 | H7 | 107.154 | O5 | C3 | H9 | 109.803 | |
O5 | C3 | H10 | 106.366 | H6 | C1 | H7 | 113.176 | |
H8 | C2 | H11 | 111.226 | H9 | C3 | H10 | 111.226 |