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 | -152.904233 |
Energy at 298.15K | -152.909208 |
HF Energy | -152.599039 |
Nuclear repulsion energy | 73.789154 |
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 | 3582 | 3582 | 5.09 | |||
2 | A | 3154 | 3154 | 37.62 | |||
3 | A | 3133 | 3133 | 22.56 | |||
4 | A | 3112 | 3112 | 17.15 | |||
5 | A | 3039 | 3039 | 21.27 | |||
6 | A | 1591 | 1591 | 2.83 | |||
7 | A | 1569 | 1569 | 6.38 | |||
8 | A | 1494 | 1494 | 17.32 | |||
9 | A | 1479 | 1479 | 1.14 | |||
10 | A | 1317 | 1317 | 95.46 | |||
11 | A | 1192 | 1192 | 32.44 | |||
12 | A | 1113 | 1113 | 3.84 | |||
13 | A | 1065 | 1065 | 64.11 | |||
14 | A | 922 | 922 | 4.75 | |||
15 | A | 671 | 671 | 14.05 | |||
16 | A | 399 | 399 | 17.52 | |||
17 | A | 352 | 352 | 166.15 | |||
18 | A | 173 | 173 | 2.94 |
A | B | C |
---|---|---|
1.46825 | 0.30733 | 0.26876 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.082 | 0.531 | -0.107 |
C2 | 1.242 | -0.177 | 0.011 |
O3 | -1.185 | -0.344 | 0.030 |
H4 | -0.187 | 1.542 | 0.291 |
H5 | 1.241 | -1.058 | -0.642 |
H6 | 2.055 | 0.492 | -0.292 |
H7 | 1.435 | -0.519 | 1.039 |
H8 | -2.024 | 0.169 | -0.055 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5065 | 1.4151 | 1.0912 | 2.1352 | 2.1451 | 2.1722 | 1.9768 | C2 | 1.5065 | 2.4335 | 2.2532 | 1.0955 | 1.0953 | 1.1009 | 3.2857 | O3 | 1.4151 | 2.4335 | 2.1497 | 2.6165 | 3.3617 | 2.8138 | 0.9868 | H4 | 1.0912 | 2.2532 | 2.1497 | 3.1088 | 2.5434 | 2.7272 | 2.3198 | H5 | 2.1352 | 1.0955 | 2.6165 | 3.1088 | 1.7846 | 1.7760 | 3.5367 | H6 | 2.1451 | 1.0953 | 3.3617 | 2.5434 | 1.7846 | 1.7828 | 4.0989 | H7 | 2.1722 | 1.1009 | 2.8138 | 2.7272 | 1.7760 | 1.7828 | 3.6931 | H8 | 1.9768 | 3.2857 | 0.9868 | 2.3198 | 3.5367 | 4.0989 | 3.6931 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.270 | C1 | C2 | H6 | 110.065 | |
C1 | C2 | H7 | 111.899 | C1 | O3 | H8 | 109.482 | |
C2 | C1 | O3 | 112.764 | C2 | C1 | H4 | 119.457 | |
O3 | C1 | H4 | 117.539 | H5 | C2 | H6 | 109.093 | |
H5 | C2 | H7 | 107.913 | H6 | C2 | H7 | 108.539 |