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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -153.366772 |
Energy at 298.15K | -153.370696 |
HF Energy | -152.914253 |
Nuclear repulsion energy | 69.477806 |
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' | 3200 | 3028 | 8.11 | |||
2 | A' | 3079 | 2914 | 2.81 | |||
3 | A' | 2982 | 2822 | 106.64 | |||
4 | A' | 1873 | 1773 | 114.56 | |||
5 | A' | 1520 | 1439 | 15.50 | |||
6 | A' | 1473 | 1394 | 14.44 | |||
7 | A' | 1439 | 1362 | 14.77 | |||
8 | A' | 1166 | 1104 | 22.37 | |||
9 | A' | 928 | 879 | 4.69 | |||
10 | A' | 519 | 491 | 14.73 | |||
11 | A" | 3150 | 2981 | 8.96 | |||
12 | A" | 1524 | 1443 | 10.21 | |||
13 | A" | 1171 | 1109 | 0.49 | |||
14 | A" | 800 | 758 | 0.82 | |||
15 | A" | 146 | 138 | 0.86 |
A | B | C |
---|---|---|
1.88440 | 0.33718 | 0.30215 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.465 | 0.000 |
C2 | -0.938 | -0.718 | 0.000 |
O3 | 1.209 | 0.383 | 0.000 |
H4 | -0.500 | 1.459 | 0.000 |
H5 | -0.363 | -1.648 | 0.000 |
H6 | -1.588 | -0.680 | 0.884 |
H7 | -1.588 | -0.680 | -0.884 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5102 | 1.2115 | 1.1125 | 2.1440 | 2.1486 | 2.1486 | C2 | 1.5102 | 2.4129 | 2.2207 | 1.0933 | 1.0979 | 1.0979 | O3 | 1.2115 | 2.4129 | 2.0196 | 2.5678 | 3.1201 | 3.1201 | H4 | 1.1125 | 2.2207 | 2.0196 | 3.1098 | 2.5577 | 2.5577 | H5 | 2.1440 | 1.0933 | 2.5678 | 3.1098 | 1.7941 | 1.7941 | H6 | 2.1486 | 1.0979 | 3.1201 | 2.5577 | 1.7941 | 1.7680 | H7 | 2.1486 | 1.0979 | 3.1201 | 2.5577 | 1.7941 | 1.7680 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.839 | C1 | C2 | H6 | 109.930 | |
C1 | C2 | H7 | 109.930 | C2 | C1 | O3 | 124.510 | |
C2 | C1 | H4 | 114.868 | O3 | C1 | H4 | 120.623 | |
H5 | C2 | H6 | 109.925 | H5 | C2 | H7 | 109.925 | |
H6 | C2 | H7 | 107.256 |
Electronic state