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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -306.702417 |
Energy at 298.15K | -306.711830 |
HF Energy | -305.802029 |
Nuclear repulsion energy | 248.933582 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3281 | 3080 | 0.99 | |||
2 | A1 | 3225 | 3027 | 21.83 | |||
3 | A1 | 3093 | 2903 | 6.09 | |||
4 | A1 | 1778 | 1668 | 218.65 | |||
5 | A1 | 1573 | 1476 | 3.57 | |||
6 | A1 | 1537 | 1442 | 7.79 | |||
7 | A1 | 1477 | 1386 | 8.44 | |||
8 | A1 | 1264 | 1187 | 5.15 | |||
9 | A1 | 1222 | 1147 | 0.41 | |||
10 | A1 | 917 | 861 | 49.20 | |||
11 | A1 | 512 | 480 | 0.32 | |||
12 | A1 | 279 | 262 | 4.80 | |||
13 | A2 | 3165 | 2971 | 0.00 | |||
14 | A2 | 1551 | 1456 | 0.00 | |||
15 | A2 | 1211 | 1136 | 0.00 | |||
16 | A2 | 692 | 650 | 0.00 | |||
17 | A2 | 256 | 241 | 0.00 | |||
18 | A2 | 119 | 112 | 0.00 | |||
19 | B1 | 3166 | 2971 | 67.39 | |||
20 | B1 | 1551 | 1456 | 12.61 | |||
21 | B1 | 1215 | 1140 | 2.39 | |||
22 | B1 | 703 | 660 | 73.30 | |||
23 | B1 | 666 | 625 | 24.75 | |||
24 | B1 | 275 | 258 | 0.04 | |||
25 | B1 | 93 | 87 | 10.41 | |||
26 | B2 | 3363 | 3156 | 4.33 | |||
27 | B2 | 3225 | 3027 | 15.22 | |||
28 | B2 | 3093 | 2903 | 48.07 | |||
29 | B2 | 1569 | 1473 | 14.76 | |||
30 | B2 | 1542 | 1447 | 49.53 | |||
31 | B2 | 1413 | 1326 | 478.11 | |||
32 | B2 | 1253 | 1176 | 13.41 | |||
33 | B2 | 1114 | 1045 | 87.38 | |||
34 | B2 | 975 | 915 | 0.62 | |||
35 | B2 | 572 | 537 | 0.12 | |||
36 | B2 | 396 | 372 | 7.25 |
A | B | C |
---|---|---|
0.30301 | 0.07699 | 0.06287 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.416 |
C2 | 0.000 | 0.000 | 0.075 |
H3 | 0.000 | 0.920 | 1.980 |
H4 | 0.000 | -0.920 | 1.980 |
O5 | 0.000 | 1.081 | -0.740 |
O6 | 0.000 | -1.081 | -0.740 |
C7 | 0.000 | 2.351 | -0.107 |
C8 | 0.000 | -2.351 | -0.107 |
H9 | 0.000 | 3.081 | -0.915 |
H10 | 0.000 | -3.081 | -0.915 |
H11 | -0.894 | 2.482 | 0.512 |
H12 | 0.894 | 2.482 | 0.512 |
H13 | 0.894 | -2.482 | 0.512 |
H14 | -0.894 | -2.482 | 0.512 |
C1 | C2 | H3 | H4 | O5 | O6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3413 | 1.0792 | 1.0792 | 2.4125 | 2.4125 | 2.8014 | 2.8014 | 3.8642 | 3.8642 | 2.7893 | 2.7893 | 2.7893 | 2.7893 | C2 | 1.3413 | 2.1157 | 2.1157 | 1.3540 | 1.3540 | 2.3582 | 2.3582 | 3.2367 | 3.2367 | 2.6745 | 2.6745 | 2.6745 | 2.6745 | H3 | 1.0792 | 2.1157 | 1.8406 | 2.7254 | 3.3773 | 2.5303 | 3.8804 | 3.6131 | 4.9394 | 2.3228 | 2.3228 | 3.8123 | 3.8123 | H4 | 1.0792 | 2.1157 | 1.8406 | 3.3773 | 2.7254 | 3.8804 | 2.5303 | 4.9394 | 3.6131 | 3.8123 | 3.8123 | 2.3228 | 2.3228 | O5 | 2.4125 | 1.3540 | 2.7254 | 3.3773 | 2.1615 | 1.4198 | 3.4901 | 2.0083 | 4.1659 | 2.0816 | 2.0816 | 3.8813 | 3.8813 | O6 | 2.4125 | 1.3540 | 3.3773 | 2.7254 | 2.1615 | 3.4901 | 1.4198 | 4.1659 | 2.0083 | 3.8813 | 3.8813 | 2.0816 | 2.0816 | C7 | 2.8014 | 2.3582 | 2.5303 | 3.8804 | 1.4198 | 3.4901 | 4.7025 | 1.0897 | 5.4925 | 1.0953 | 1.0953 | 4.9544 | 4.9544 | C8 | 2.8014 | 2.3582 | 3.8804 | 2.5303 | 3.4901 | 1.4198 | 4.7025 | 5.4925 | 1.0897 | 4.9544 | 4.9544 | 1.0953 | 1.0953 | H9 | 3.8642 | 3.2367 | 3.6131 | 4.9394 | 2.0083 | 4.1659 | 1.0897 | 5.4925 | 6.1628 | 1.7878 | 1.7878 | 5.8132 | 5.8132 | H10 | 3.8642 | 3.2367 | 4.9394 | 3.6131 | 4.1659 | 2.0083 | 5.4925 | 1.0897 | 6.1628 | 5.8132 | 5.8132 | 1.7878 | 1.7878 | H11 | 2.7893 | 2.6745 | 2.3228 | 3.8123 | 2.0816 | 3.8813 | 1.0953 | 4.9544 | 1.7878 | 5.8132 | 1.7888 | 5.2772 | 4.9647 | H12 | 2.7893 | 2.6745 | 2.3228 | 3.8123 | 2.0816 | 3.8813 | 1.0953 | 4.9544 | 1.7878 | 5.8132 | 1.7888 | 4.9647 | 5.2772 | H13 | 2.7893 | 2.6745 | 3.8123 | 2.3228 | 3.8813 | 2.0816 | 4.9544 | 1.0953 | 5.8132 | 1.7878 | 5.2772 | 4.9647 | 1.7888 | H14 | 2.7893 | 2.6745 | 3.8123 | 2.3228 | 3.8813 | 2.0816 | 4.9544 | 1.0953 | 5.8132 | 1.7878 | 4.9647 | 5.2772 | 1.7888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 127.039 | C1 | C2 | O6 | 127.039 | |
C2 | C1 | H3 | 121.492 | C2 | C1 | H4 | 121.492 | |
C2 | O5 | C7 | 116.444 | C2 | O6 | C8 | 116.444 | |
H3 | C1 | H4 | 117.015 | O5 | C2 | O6 | 105.922 | |
O5 | C7 | H9 | 105.559 | O5 | C7 | H11 | 111.055 | |
O5 | C7 | H12 | 111.055 | O6 | C8 | H10 | 105.559 | |
O6 | C8 | H13 | 111.055 | O6 | C8 | H14 | 111.055 | |
H9 | C7 | H11 | 109.813 | H9 | C7 | H12 | 109.813 | |
H10 | C8 | H13 | 109.813 | H10 | C8 | H14 | 109.813 | |
H11 | C7 | H12 | 109.480 | H13 | C8 | H14 | 109.480 |