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 | -304.485841 |
Energy at 298.15K | -304.492445 |
HF Energy | -303.822771 |
Nuclear repulsion energy | 265.733026 |
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 | 3218 | 3051 | 0.14 | |||
2 | A1 | 3183 | 3017 | 5.43 | |||
3 | A1 | 3054 | 2895 | 4.45 | |||
4 | A1 | 1691 | 1603 | 24.33 | |||
5 | A1 | 1609 | 1525 | 29.77 | |||
6 | A1 | 1547 | 1466 | 10.05 | |||
7 | A1 | 1452 | 1376 | 1.57 | |||
8 | A1 | 1254 | 1189 | 3.26 | |||
9 | A1 | 979 | 928 | 2.34 | |||
10 | A1 | 860 | 816 | 5.37 | |||
11 | A1 | 745 | 706 | 2.45 | |||
12 | A1 | 514 | 487 | 0.92 | |||
13 | A2 | 1274 | 1208 | 0.00 | |||
14 | A2 | 1025 | 972 | 0.00 | |||
15 | A2 | 768 | 728 | 0.00 | |||
16 | A2 | 369 | 350 | 0.00 | |||
17 | B1 | 3078 | 2918 | 6.50 | |||
18 | B1 | 1037 | 983 | 2.44 | |||
19 | B1 | 999 | 947 | 15.41 | |||
20 | B1 | 869 | 824 | 51.77 | |||
21 | B1 | 593 | 562 | 33.75 | |||
22 | B1 | 305 | 289 | 1.56 | |||
23 | B1 | 118 | 112 | 0.45 | |||
24 | B2 | 3216 | 3049 | 19.76 | |||
25 | B2 | 3181 | 3016 | 11.02 | |||
26 | B2 | 1646 | 1560 | 3.68 | |||
27 | B2 | 1440 | 1365 | 11.41 | |||
28 | B2 | 1385 | 1313 | 5.45 | |||
29 | B2 | 1291 | 1224 | 23.26 | |||
30 | B2 | 1170 | 1109 | 29.00 | |||
31 | B2 | 982 | 931 | 10.63 | |||
32 | B2 | 586 | 556 | 2.02 | |||
33 | B2 | 438 | 415 | 10.43 |
A | B | C |
---|---|---|
0.17285 | 0.08611 | 0.05810 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.126 |
C2 | 0.000 | 0.000 | -1.857 |
C3 | 0.000 | 1.259 | 0.327 |
C4 | 0.000 | -1.259 | 0.327 |
C5 | 0.000 | 1.266 | -1.021 |
C6 | 0.000 | -1.266 | -1.021 |
O7 | 0.000 | 0.000 | 2.386 |
H8 | 0.000 | 2.184 | 0.897 |
H9 | 0.000 | -2.184 | 0.897 |
H10 | 0.000 | 2.209 | -1.565 |
H11 | 0.000 | -2.209 | -1.565 |
H12 | 0.880 | 0.000 | -2.519 |
H13 | -0.880 | 0.000 | -2.519 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.9826 | 1.4906 | 1.4906 | 2.4927 | 2.4927 | 1.2606 | 2.1957 | 2.1957 | 3.4816 | 3.4816 | 3.7491 | 3.7491 | C2 | 2.9826 | 2.5209 | 2.5209 | 1.5173 | 1.5173 | 4.2433 | 3.5145 | 3.5145 | 2.2281 | 2.2281 | 1.1012 | 1.1012 | C3 | 1.4906 | 2.5209 | 2.5175 | 1.3486 | 2.8627 | 2.4134 | 1.0863 | 3.4893 | 2.1178 | 3.9505 | 3.2339 | 3.2339 | C4 | 1.4906 | 2.5209 | 2.5175 | 2.8627 | 1.3486 | 2.4134 | 3.4893 | 1.0863 | 3.9505 | 2.1178 | 3.2339 | 3.2339 | C5 | 2.4927 | 1.5173 | 1.3486 | 2.8627 | 2.5328 | 3.6354 | 2.1262 | 3.9475 | 1.0883 | 3.5177 | 2.1496 | 2.1496 | C6 | 2.4927 | 1.5173 | 2.8627 | 1.3486 | 2.5328 | 3.6354 | 3.9475 | 2.1262 | 3.5177 | 1.0883 | 2.1496 | 2.1496 | O7 | 1.2606 | 4.2433 | 2.4134 | 2.4134 | 3.6354 | 3.6354 | 2.6434 | 2.6434 | 4.5272 | 4.5272 | 4.9833 | 4.9833 | H8 | 2.1957 | 3.5145 | 1.0863 | 3.4893 | 2.1262 | 3.9475 | 2.6434 | 4.3674 | 2.4623 | 5.0357 | 4.1483 | 4.1483 | H9 | 2.1957 | 3.5145 | 3.4893 | 1.0863 | 3.9475 | 2.1262 | 2.6434 | 4.3674 | 5.0357 | 2.4623 | 4.1483 | 4.1483 | H10 | 3.4816 | 2.2281 | 2.1178 | 3.9505 | 1.0883 | 3.5177 | 4.5272 | 2.4623 | 5.0357 | 4.4179 | 2.5618 | 2.5618 | H11 | 3.4816 | 2.2281 | 3.9505 | 2.1178 | 3.5177 | 1.0883 | 4.5272 | 5.0357 | 2.4623 | 4.4179 | 2.5618 | 2.5618 | H12 | 3.7491 | 1.1012 | 3.2339 | 3.2339 | 2.1496 | 2.1496 | 4.9833 | 4.1483 | 4.1483 | 2.5618 | 2.5618 | 1.7606 | H13 | 3.7491 | 1.1012 | 3.2339 | 3.2339 | 2.1496 | 2.1496 | 4.9833 | 4.1483 | 4.1483 | 2.5618 | 2.5618 | 1.7606 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C5 | 122.716 | C1 | C3 | H8 | 115.987 | |
C1 | C4 | C6 | 122.716 | C1 | C4 | H9 | 115.987 | |
C2 | C5 | C3 | 123.091 | C2 | C5 | H10 | 116.587 | |
C2 | C6 | C4 | 123.091 | C2 | C6 | H11 | 116.587 | |
C3 | C1 | C4 | 115.223 | C3 | C1 | O7 | 122.389 | |
C3 | C5 | H10 | 120.322 | C4 | C1 | O7 | 122.389 | |
C4 | C6 | H11 | 120.322 | C5 | C2 | C6 | 113.165 | |
C5 | C2 | H12 | 109.324 | C5 | C2 | H13 | 109.324 | |
C5 | C3 | H8 | 121.297 | C6 | C2 | H12 | 109.324 | |
C6 | C2 | H13 | 109.324 | C6 | C4 | H9 | 121.297 | |
H12 | C2 | H13 | 106.140 |