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 | -306.512580 |
Energy at 298.15K | -306.519050 |
HF Energy | -305.548225 |
Nuclear repulsion energy | 268.448103 |
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 | 3282 | 3074 | 0.06 | |||
2 | A1 | 3246 | 3040 | 4.73 | |||
3 | A1 | 3089 | 2893 | 8.20 | |||
4 | A1 | 1758 | 1647 | 123.87 | |||
5 | A1 | 1699 | 1591 | 17.12 | |||
6 | A1 | 1492 | 1398 | 12.05 | |||
7 | A1 | 1443 | 1352 | 1.83 | |||
8 | A1 | 1214 | 1137 | 3.95 | |||
9 | A1 | 973 | 911 | 3.58 | |||
10 | A1 | 909 | 851 | 7.95 | |||
11 | A1 | 789 | 739 | 1.88 | |||
12 | A1 | 503 | 471 | 1.58 | |||
13 | A2 | 1225 | 1148 | 0.00 | |||
14 | A2 | 984 | 921 | 0.00 | |||
15 | A2 | 748 | 700 | 0.00 | |||
16 | A2 | 342 | 320 | 0.00 | |||
17 | B1 | 3123 | 2925 | 7.08 | |||
18 | B1 | 1004 | 941 | 8.13 | |||
19 | B1 | 967 | 905 | 8.54 | |||
20 | B1 | 801 | 750 | 48.08 | |||
21 | B1 | 561 | 526 | 12.72 | |||
22 | B1 | 258 | 241 | 2.66 | |||
23 | B1 | 113 | 106 | 1.05 | |||
24 | B2 | 3281 | 3073 | 13.88 | |||
25 | B2 | 3246 | 3040 | 14.29 | |||
26 | B2 | 1688 | 1580 | 3.69 | |||
27 | B2 | 1462 | 1369 | 40.64 | |||
28 | B2 | 1418 | 1328 | 1.39 | |||
29 | B2 | 1307 | 1224 | 24.33 | |||
30 | B2 | 1165 | 1091 | 7.19 | |||
31 | B2 | 1021 | 956 | 4.92 | |||
32 | B2 | 580 | 543 | 0.59 | |||
33 | B2 | 450 | 421 | 14.89 |
A | B | C |
---|---|---|
0.17511 | 0.08857 | 0.05945 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.109 |
C2 | 0.000 | 0.000 | -1.826 |
C3 | 0.000 | 1.254 | 0.333 |
C4 | 0.000 | -1.254 | 0.333 |
C5 | 0.000 | 1.254 | -1.014 |
C6 | 0.000 | -1.254 | -1.014 |
O7 | 0.000 | 0.000 | 2.347 |
H8 | 0.000 | 2.174 | 0.904 |
H9 | 0.000 | -2.174 | 0.904 |
H10 | 0.000 | 2.194 | -1.556 |
H11 | 0.000 | -2.194 | -1.556 |
H12 | 0.867 | 0.000 | -2.497 |
H13 | -0.867 | 0.000 | -2.497 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.9346 | 1.4752 | 1.4752 | 2.4655 | 2.4655 | 1.2376 | 2.1834 | 2.1834 | 3.4512 | 3.4512 | 3.7085 | 3.7085 | C2 | 2.9346 | 2.4963 | 2.4963 | 1.4943 | 1.4943 | 4.1722 | 3.4892 | 3.4892 | 2.2102 | 2.2102 | 1.0966 | 1.0966 | C3 | 1.4752 | 2.4963 | 2.5088 | 1.3462 | 2.8472 | 2.3727 | 1.0823 | 3.4754 | 2.1087 | 3.9311 | 3.2141 | 3.2141 | C4 | 1.4752 | 2.4963 | 2.5088 | 2.8472 | 1.3462 | 2.3727 | 3.4754 | 1.0823 | 3.9311 | 2.1087 | 3.2141 | 3.2141 | C5 | 2.4655 | 1.4943 | 1.3462 | 2.8472 | 2.5088 | 3.5867 | 2.1264 | 3.9279 | 1.0843 | 3.4903 | 2.1273 | 2.1273 | C6 | 2.4655 | 1.4943 | 2.8472 | 1.3462 | 2.5088 | 3.5867 | 3.9279 | 2.1264 | 3.4903 | 1.0843 | 2.1273 | 2.1273 | O7 | 1.2376 | 4.1722 | 2.3727 | 2.3727 | 3.5867 | 3.5867 | 2.6090 | 2.6090 | 4.4764 | 4.4764 | 4.9203 | 4.9203 | H8 | 2.1834 | 3.4892 | 1.0823 | 3.4754 | 2.1264 | 3.9279 | 2.6090 | 4.3475 | 2.4593 | 5.0121 | 4.1280 | 4.1280 | H9 | 2.1834 | 3.4892 | 3.4754 | 1.0823 | 3.9279 | 2.1264 | 2.6090 | 4.3475 | 5.0121 | 2.4593 | 4.1280 | 4.1280 | H10 | 3.4512 | 2.2102 | 2.1087 | 3.9311 | 1.0843 | 3.4903 | 4.4764 | 2.4593 | 5.0121 | 4.3872 | 2.5397 | 2.5397 | H11 | 3.4512 | 2.2102 | 3.9311 | 2.1087 | 3.4903 | 1.0843 | 4.4764 | 5.0121 | 2.4593 | 4.3872 | 2.5397 | 2.5397 | H12 | 3.7085 | 1.0966 | 3.2141 | 3.2141 | 2.1273 | 2.1273 | 4.9203 | 4.1280 | 4.1280 | 2.5397 | 2.5397 | 1.7346 | H13 | 3.7085 | 1.0966 | 3.2141 | 3.2141 | 2.1273 | 2.1273 | 4.9203 | 4.1280 | 4.1280 | 2.5397 | 2.5397 | 1.7346 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C5 | 121.754 | C1 | C3 | H8 | 116.391 | |
C1 | C4 | C6 | 121.754 | C1 | C4 | H9 | 116.391 | |
C2 | C5 | C3 | 122.917 | C2 | C5 | H10 | 117.101 | |
C2 | C6 | C4 | 122.917 | C2 | C6 | H11 | 117.101 | |
C3 | C1 | C4 | 116.491 | C3 | C1 | O7 | 121.755 | |
C3 | C5 | H10 | 119.982 | C4 | C1 | O7 | 121.755 | |
C4 | C6 | H11 | 119.982 | C5 | C2 | C6 | 114.166 | |
C5 | C2 | H12 | 109.424 | C5 | C2 | H13 | 109.424 | |
C5 | C3 | H8 | 121.854 | C6 | C2 | H12 | 109.424 | |
C6 | C2 | H13 | 109.424 | C6 | C4 | H9 | 121.854 | |
H12 | C2 | H13 | 104.538 |