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 | -153.682212 |
Energy at 298.15K | -153.687100 |
HF Energy | -153.366147 |
Nuclear repulsion energy | 75.367448 |
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 | 3274 | 3141 | 22.26 | |||
2 | A | 3153 | 3025 | 20.97 | |||
3 | A | 3113 | 2987 | 21.68 | |||
4 | A | 3085 | 2960 | 49.56 | |||
5 | A | 3014 | 2891 | 35.12 | |||
6 | A | 1554 | 1491 | 7.65 | |||
7 | A | 1541 | 1478 | 6.32 | |||
8 | A | 1518 | 1457 | 2.83 | |||
9 | A | 1484 | 1424 | 7.53 | |||
10 | A | 1249 | 1198 | 22.07 | |||
11 | A | 1221 | 1172 | 123.20 | |||
12 | A | 1168 | 1120 | 2.35 | |||
13 | A | 1114 | 1068 | 18.47 | |||
14 | A | 906 | 870 | 19.03 | |||
15 | A | 681 | 653 | 32.62 | |||
16 | A | 417 | 400 | 5.58 | |||
17 | A | 273 | 262 | 13.30 | |||
18 | A | 159 | 152 | 2.70 |
A | B | C |
---|---|---|
1.52212 | 0.33408 | 0.29113 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.091 | -0.552 | -0.052 |
C2 | -1.179 | 0.177 | 0.020 |
C3 | 1.244 | 0.235 | 0.077 |
H4 | -1.959 | -0.569 | -0.173 |
H5 | -1.315 | 0.621 | 1.019 |
H6 | -1.216 | 0.969 | -0.748 |
H7 | 2.160 | -0.347 | 0.017 |
H8 | 1.208 | 1.269 | -0.281 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4668 | 1.4020 | 2.0536 | 2.1213 | 2.1231 | 2.0801 | 2.1485 | C2 | 1.4668 | 2.4247 | 1.0958 | 1.1014 | 1.1036 | 3.3804 | 2.6423 | C3 | 1.4020 | 2.4247 | 3.3115 | 2.7542 | 2.6961 | 1.0873 | 1.0942 | H4 | 2.0536 | 1.0958 | 3.3115 | 1.8024 | 1.8020 | 4.1291 | 3.6628 | H5 | 2.1213 | 1.1014 | 2.7542 | 1.8024 | 1.8033 | 3.7440 | 2.9112 | H6 | 2.1231 | 1.1036 | 2.6961 | 1.8020 | 1.8033 | 3.7034 | 2.4864 | H7 | 2.0801 | 3.3804 | 1.0873 | 4.1291 | 3.7440 | 3.7034 | 1.8994 | H8 | 2.1485 | 2.6423 | 1.0942 | 3.6628 | 2.9112 | 2.4864 | 1.8994 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 105.612 | O1 | C2 | H5 | 110.569 | |
O1 | C2 | H6 | 110.584 | O1 | C3 | H7 | 112.751 | |
O1 | C3 | H8 | 118.270 | C2 | O1 | C3 | 115.368 | |
H4 | C2 | H5 | 110.233 | H4 | C2 | H6 | 110.039 | |
H5 | C2 | H6 | 109.739 | H7 | C3 | H8 | 121.073 |