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 | -267.552957 |
Energy at 298.15K | -267.561208 |
HF Energy | -266.790804 |
Nuclear repulsion energy | 194.376427 |
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 | 3187 | 2991 | 16.82 | |||
2 | A | 3089 | 2900 | 10.38 | |||
3 | A | 3085 | 2895 | 96.15 | |||
4 | A | 1620 | 1521 | 5.78 | |||
5 | A | 1580 | 1483 | 1.49 | |||
6 | A | 1432 | 1344 | 10.97 | |||
7 | A | 1291 | 1212 | 5.20 | |||
8 | A | 1253 | 1177 | 76.66 | |||
9 | A | 1205 | 1131 | 93.61 | |||
10 | A | 1184 | 1112 | 55.94 | |||
11 | A | 1008 | 946 | 0.71 | |||
12 | A | 990 | 929 | 6.89 | |||
13 | A | 747 | 702 | 0.24 | |||
14 | A | 285 | 268 | 0.86 | |||
15 | A | 3192 | 2996 | 35.33 | |||
16 | A | 3135 | 2942 | 64.03 | |||
17 | A | 3094 | 2904 | 62.70 | |||
18 | A | 1573 | 1477 | 1.36 | |||
19 | A | 1476 | 1385 | 10.91 | |||
20 | A | 1380 | 1295 | 0.01 | |||
21 | A | 1264 | 1187 | 4.54 | |||
22 | A | 1192 | 1119 | 23.98 | |||
23 | A | 1144 | 1074 | 36.99 | |||
24 | A | 1006 | 944 | 48.54 | |||
25 | A | 942 | 884 | 24.74 | |||
26 | A | 659 | 619 | 5.19 | |||
27 | A | 10 | 10 | 20.07 |
A | B | C |
---|---|---|
0.25943 | 0.25427 | 0.14385 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.205 |
C2 | -0.308 | 0.694 | -0.944 |
C3 | 0.308 | -0.694 | -0.944 |
O4 | 0.000 | 1.147 | 0.372 |
O5 | 0.000 | -1.147 | 0.372 |
H6 | 0.899 | 0.040 | 1.832 |
H7 | -0.899 | -0.040 | 1.832 |
H8 | -1.394 | 0.646 | -1.101 |
H9 | 1.394 | -0.646 | -1.101 |
H10 | -0.137 | -1.391 | -1.657 |
H11 | 0.137 | 1.391 | -1.657 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.2793 | 2.2793 | 1.4178 | 1.4178 | 1.0968 | 1.0968 | 2.7710 | 2.7710 | 3.1852 | 3.1852 | C2 | 2.2793 | 1.5196 | 1.4255 | 2.2845 | 3.0971 | 2.9317 | 1.0984 | 2.1729 | 2.2111 | 1.0919 | C3 | 2.2793 | 1.5196 | 2.2845 | 1.4255 | 2.9317 | 3.0971 | 2.1729 | 1.0984 | 1.0919 | 2.2111 | O4 | 1.4178 | 1.4255 | 2.2845 | 2.2946 | 2.0409 | 2.0857 | 2.0891 | 2.7075 | 3.2528 | 2.0482 | O5 | 1.4178 | 2.2845 | 1.4255 | 2.2946 | 2.0857 | 2.0409 | 2.7075 | 2.0891 | 2.0482 | 3.2528 | H6 | 1.0968 | 3.0971 | 2.9317 | 2.0409 | 2.0857 | 1.7999 | 3.7720 | 3.0525 | 3.9109 | 3.8184 | H7 | 1.0968 | 2.9317 | 3.0971 | 2.0857 | 2.0409 | 1.7999 | 3.0525 | 3.7720 | 3.8184 | 3.9109 | H8 | 2.7710 | 1.0984 | 2.1729 | 2.0891 | 2.7075 | 3.7720 | 3.0525 | 3.0737 | 2.4584 | 1.7913 | H9 | 2.7710 | 2.1729 | 1.0984 | 2.7075 | 2.0891 | 3.0525 | 3.7720 | 3.0737 | 1.7913 | 2.4584 | H10 | 3.1852 | 2.2111 | 1.0919 | 3.2528 | 2.0482 | 3.9109 | 3.8184 | 2.4584 | 1.7913 | 2.7964 | H11 | 3.1852 | 1.0919 | 2.2111 | 2.0482 | 3.2528 | 3.8184 | 3.9109 | 1.7913 | 2.4584 | 2.7964 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C2 | 106.576 | C1 | O5 | C3 | 106.576 | |
C2 | C3 | O5 | 101.689 | C2 | C3 | H9 | 111.173 | |
C2 | C3 | H10 | 114.715 | C3 | C2 | O4 | 101.689 | |
C3 | C2 | H8 | 111.173 | C3 | C2 | H11 | 114.715 | |
O4 | C1 | O5 | 108.040 | O4 | C1 | H6 | 107.828 | |
O4 | C1 | H7 | 111.440 | O4 | C2 | H8 | 111.074 | |
O4 | C2 | H11 | 108.171 | O5 | C1 | H6 | 111.440 | |
O5 | C1 | H7 | 107.828 | O5 | C3 | H9 | 111.074 | |
O5 | C3 | H10 | 108.171 | H6 | C1 | H7 | 110.269 | |
H8 | C2 | H11 | 109.739 | H9 | C3 | H10 | 109.739 |