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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -153.913549 |
Energy at 298.15K | -153.918577 |
HF Energy | -153.450311 |
Nuclear repulsion energy | 74.611754 |
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 | 3745 | 3603 | ||||
2 | A | 3142 | 3023 | ||||
3 | A | 3125 | 3006 | ||||
4 | A | 3093 | 2975 | ||||
5 | A | 3007 | 2894 | ||||
6 | A | 1537 | 1479 | ||||
7 | A | 1514 | 1456 | ||||
8 | A | 1490 | 1433 | ||||
9 | A | 1431 | 1377 | ||||
10 | A | 1319 | 1269 | ||||
11 | A | 1224 | 1178 | ||||
12 | A | 1089 | 1048 | ||||
13 | A | 1065 | 1025 | ||||
14 | A | 948 | 912 | ||||
15 | A | 669 | 644 | ||||
16 | A | 413 | 398 | ||||
17 | A | 373 | 359 | ||||
18 | A | 191 | 184 |
A | B | C |
---|---|---|
1.49859 | 0.31490 | 0.27564 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.091 | 0.518 | -0.113 |
C2 | 1.228 | -0.168 | 0.013 |
O3 | -1.166 | -0.345 | 0.026 |
H4 | -0.224 | 1.527 | 0.290 |
H5 | 1.279 | -1.018 | -0.680 |
H6 | 2.043 | 0.528 | -0.225 |
H7 | 1.395 | -0.560 | 1.031 |
H8 | -1.985 | 0.179 | -0.020 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4915 | 1.3863 | 1.0944 | 2.1350 | 2.1365 | 2.1632 | 1.9264 | C2 | 1.4915 | 2.4010 | 2.2487 | 1.0983 | 1.0972 | 1.1041 | 3.2314 | O3 | 1.3863 | 2.4010 | 2.1121 | 2.6332 | 3.3353 | 2.7602 | 0.9729 | H4 | 1.0944 | 2.2487 | 2.1121 | 3.1111 | 2.5306 | 2.7434 | 2.2385 | H5 | 2.1350 | 1.0983 | 2.6332 | 3.1111 | 1.7831 | 1.7757 | 3.5388 | H6 | 2.1365 | 1.0972 | 3.3353 | 2.5306 | 1.7831 | 1.7830 | 4.0478 | H7 | 2.1632 | 1.1041 | 2.7602 | 2.7434 | 1.7757 | 1.7830 | 3.6161 | H8 | 1.9264 | 3.2314 | 0.9729 | 2.2385 | 3.5388 | 4.0478 | 3.6161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.127 | C1 | C2 | H6 | 110.311 | |
C1 | C2 | H7 | 112.035 | C1 | O3 | H8 | 108.198 | |
C2 | C1 | O3 | 113.032 | C2 | C1 | H4 | 120.037 | |
O3 | C1 | H4 | 116.237 | H5 | C2 | H6 | 108.612 | |
H5 | C2 | H7 | 107.461 | H6 | C2 | H7 | 108.184 |