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 | -153.881187 |
Energy at 298.15K | -153.886224 |
HF Energy | -153.435837 |
Nuclear repulsion energy | 77.150633 |
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 | 3300 | 3123 | 21.74 | |||
2 | A | 3193 | 3022 | 22.31 | |||
3 | A | 3151 | 2982 | 24.61 | |||
4 | A | 3132 | 2964 | 46.46 | |||
5 | A | 3059 | 2896 | 40.93 | |||
6 | A | 1556 | 1473 | 10.05 | |||
7 | A | 1545 | 1463 | 7.10 | |||
8 | A | 1542 | 1459 | 2.67 | |||
9 | A | 1502 | 1422 | 8.33 | |||
10 | A | 1320 | 1250 | 164.53 | |||
11 | A | 1288 | 1219 | 22.99 | |||
12 | A | 1203 | 1138 | 1.88 | |||
13 | A | 1164 | 1102 | 6.78 | |||
14 | A | 1004 | 951 | 27.54 | |||
15 | A | 753 | 713 | 30.00 | |||
16 | A | 444 | 420 | 4.26 | |||
17 | A | 297 | 281 | 11.75 | |||
18 | A | 179 | 169 | 1.82 |
A | B | C |
---|---|---|
1.54616 | 0.35703 | 0.30936 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.089 | -0.549 | -0.052 |
C2 | -1.134 | 0.172 | 0.019 |
C3 | 1.198 | 0.233 | 0.084 |
H4 | -1.935 | -0.551 | -0.150 |
H5 | -1.258 | 0.637 | 1.006 |
H6 | -1.175 | 0.951 | -0.756 |
H7 | 2.122 | -0.329 | -0.003 |
H8 | 1.147 | 1.254 | -0.296 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4224 | 1.3640 | 2.0263 | 2.0836 | 2.0842 | 2.0449 | 2.1050 | C2 | 1.4224 | 2.3344 | 1.0922 | 1.0972 | 1.0991 | 3.2946 | 2.5445 | C3 | 1.3640 | 2.3344 | 3.2381 | 2.6548 | 2.6179 | 1.0846 | 1.0906 | H4 | 2.0263 | 1.0922 | 3.2381 | 1.7900 | 1.7888 | 4.0651 | 3.5747 | H5 | 2.0836 | 1.0972 | 2.6548 | 1.7900 | 1.7913 | 3.6570 | 2.8038 | H6 | 2.0842 | 1.0991 | 2.6179 | 1.7888 | 1.7913 | 3.6159 | 2.3868 | H7 | 2.0449 | 3.2946 | 1.0846 | 4.0651 | 3.6570 | 3.6159 | 1.8823 | H8 | 2.1050 | 2.5445 | 1.0906 | 3.5747 | 2.8038 | 2.3868 | 1.8823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 106.639 | O1 | C2 | H5 | 110.911 | |
O1 | C2 | H6 | 110.841 | O1 | C3 | H7 | 112.765 | |
O1 | C3 | H8 | 117.660 | C2 | O1 | C3 | 113.793 | |
H4 | C2 | H5 | 109.687 | H4 | C2 | H6 | 109.432 | |
H5 | C2 | H6 | 109.288 | H7 | C3 | H8 | 119.854 |