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 | -268.730157 |
Energy at 298.15K | -268.739871 |
Nuclear repulsion energy | 199.017698 |
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 | 3213 | 3015 | 2.98 | |||
2 | A | 3158 | 2964 | 61.36 | |||
3 | A | 3083 | 2894 | 34.79 | |||
4 | A | 3076 | 2887 | 31.72 | |||
5 | A | 1580 | 1483 | 2.97 | |||
6 | A | 1569 | 1473 | 1.08 | |||
7 | A | 1548 | 1453 | 4.22 | |||
8 | A | 1521 | 1427 | 0.88 | |||
9 | A | 1374 | 1290 | 1.23 | |||
10 | A | 1255 | 1178 | 59.84 | |||
11 | A | 1215 | 1141 | 22.55 | |||
12 | A | 1191 | 1118 | 51.94 | |||
13 | A | 976 | 916 | 3.40 | |||
14 | A | 630 | 591 | 6.28 | |||
15 | A | 329 | 309 | 6.39 | |||
16 | A | 165 | 155 | 0.93 | |||
17 | A | 95 | 89 | 1.80 | |||
18 | B | 3212 | 3015 | 46.72 | |||
19 | B | 3158 | 2964 | 9.11 | |||
20 | B | 3137 | 2944 | 47.29 | |||
21 | B | 3078 | 2889 | 77.57 | |||
22 | B | 1569 | 1473 | 5.74 | |||
23 | B | 1549 | 1453 | 1.10 | |||
24 | B | 1537 | 1443 | 8.30 | |||
25 | B | 1466 | 1376 | 21.14 | |||
26 | B | 1297 | 1217 | 17.81 | |||
27 | B | 1229 | 1153 | 224.67 | |||
28 | B | 1210 | 1136 | 18.10 | |||
29 | B | 1128 | 1059 | 70.65 | |||
30 | B | 1000 | 938 | 56.58 | |||
31 | B | 472 | 443 | 6.05 | |||
32 | B | 245 | 230 | 21.82 | |||
33 | B | 125 | 117 | 2.41 |
A | B | C |
---|---|---|
0.33240 | 0.11230 | 0.10438 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.950 |
H2 | -0.710 | 0.556 | 1.576 |
H3 | 0.710 | -0.556 | 1.576 |
O4 | 0.785 | 0.869 | 0.181 |
O5 | -0.785 | -0.869 | 0.181 |
C6 | 0.000 | 1.774 | -0.586 |
C7 | 0.000 | -1.774 | -0.586 |
H8 | 0.700 | 2.441 | -1.092 |
H9 | -0.700 | -2.441 | -1.092 |
H10 | -0.610 | 1.248 | -1.326 |
H11 | -0.660 | 2.365 | 0.063 |
H12 | 0.610 | -1.248 | -1.326 |
H13 | 0.660 | -2.365 | 0.063 |
C1 | H2 | H3 | O4 | O5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0976 | 1.0976 | 1.4011 | 1.4011 | 2.3468 | 2.3468 | 3.2581 | 3.2581 | 2.6668 | 2.6109 | 2.6668 | 2.6109 | H2 | 1.0976 | 1.8028 | 2.0683 | 1.9962 | 2.5813 | 3.2572 | 3.5577 | 4.0122 | 2.9857 | 2.3591 | 3.6636 | 3.5635 | H3 | 1.0976 | 1.8028 | 1.9962 | 2.0683 | 3.2572 | 2.5813 | 4.0122 | 3.5577 | 3.6636 | 3.5635 | 2.9857 | 2.3591 | O4 | 1.4011 | 2.0683 | 1.9962 | 2.3422 | 1.4221 | 2.8624 | 2.0236 | 3.8446 | 2.0882 | 2.0828 | 2.6050 | 3.2395 | O5 | 1.4011 | 1.9962 | 2.0683 | 2.3422 | 2.8624 | 1.4221 | 3.8446 | 2.0236 | 2.6050 | 3.2395 | 2.0882 | 2.0828 | C6 | 2.3468 | 2.5813 | 3.2572 | 1.4221 | 2.8624 | 3.5487 | 1.0909 | 4.3026 | 1.0943 | 1.0985 | 3.1711 | 4.2421 | C7 | 2.3468 | 3.2572 | 2.5813 | 2.8624 | 1.4221 | 3.5487 | 4.3026 | 1.0909 | 3.1711 | 4.2421 | 1.0943 | 1.0985 | H8 | 3.2581 | 3.5577 | 4.0122 | 2.0236 | 3.8446 | 1.0909 | 4.3026 | 5.0783 | 1.7874 | 1.7860 | 3.6973 | 4.9432 | H9 | 3.2581 | 4.0122 | 3.5577 | 3.8446 | 2.0236 | 4.3026 | 1.0909 | 5.0783 | 3.6973 | 4.9432 | 1.7874 | 1.7860 | H10 | 2.6668 | 2.9857 | 3.6636 | 2.0882 | 2.6050 | 1.0943 | 3.1711 | 1.7874 | 3.6973 | 1.7840 | 2.7786 | 4.0746 | H11 | 2.6109 | 2.3591 | 3.5635 | 2.0828 | 3.2395 | 1.0985 | 4.2421 | 1.7860 | 4.9432 | 1.7840 | 4.0746 | 4.9115 | H12 | 2.6668 | 3.6636 | 2.9857 | 2.6050 | 2.0882 | 3.1711 | 1.0943 | 3.6973 | 1.7874 | 2.7786 | 4.0746 | 1.7840 | H13 | 2.6109 | 3.5635 | 2.3591 | 3.2395 | 2.0828 | 4.2421 | 1.0985 | 4.9432 | 1.7860 | 4.0746 | 4.9115 | 1.7840 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | C6 | 112.457 | C1 | O5 | C7 | 112.457 | |
H2 | C1 | H3 | 110.420 | H2 | C1 | O4 | 111.152 | |
H2 | C1 | O5 | 105.404 | H3 | C1 | O4 | 105.404 | |
H3 | C1 | O5 | 111.152 | O4 | C1 | O5 | 113.406 | |
O4 | C6 | H8 | 106.527 | O4 | C6 | H10 | 111.498 | |
O4 | C6 | H11 | 110.791 | O5 | C7 | H9 | 106.527 | |
O5 | C7 | H12 | 111.498 | O5 | C7 | H13 | 110.791 | |
H8 | C6 | H10 | 109.767 | H8 | C6 | H11 | 109.326 | |
H9 | C7 | H12 | 109.767 | H9 | C7 | H13 | 109.326 | |
H10 | C6 | H11 | 108.893 | H12 | C7 | H13 | 108.893 |