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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -152.886225 |
Energy at 298.15K | |
HF Energy | -152.615650 |
Nuclear repulsion energy | 72.468443 |
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' | 3174 | 3030 | 18.29 | |||
2 | A' | 3099 | 2959 | 9.25 | |||
3 | A' | 3058 | 2919 | 19.25 | |||
4 | A' | 1602 | 1530 | 6.57 | |||
5 | A' | 1546 | 1476 | 5.14 | |||
6 | A' | 1495 | 1427 | 8.01 | |||
7 | A' | 1418 | 1354 | 4.37 | |||
8 | A' | 1140 | 1089 | 5.56 | |||
9 | A' | 1018 | 972 | 14.94 | |||
10 | A' | 864 | 825 | 0.26 | |||
11 | A' | 394 | 377 | 5.50 | |||
12 | A" | 3182 | 3038 | 19.88 | |||
13 | A" | 3093 | 2953 | 6.28 | |||
14 | A" | 1593 | 1521 | 2.98 | |||
15 | A" | 1330 | 1270 | 1.38 | |||
16 | A" | 932 | 890 | 0.03 | |||
17 | A" | 272 | 260 | 7.59 | |||
18 | A" | 376i | 359i | 39.14 |
A | B | C |
---|---|---|
1.22579 | 0.30841 | 0.27153 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.094 | -0.531 | 0.000 |
C2 | 0.000 | 0.551 | 0.000 |
O3 | -1.348 | -0.015 | 0.000 |
H4 | 2.087 | -0.071 | 0.000 |
H5 | 0.994 | -1.162 | 0.888 |
H6 | 0.994 | -1.162 | -0.888 |
H7 | 0.074 | 1.198 | 0.884 |
H8 | 0.074 | 1.198 | -0.884 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5386 | 2.4960 | 1.0944 | 1.0934 | 1.0934 | 2.1941 | 2.1941 | C2 | 1.5386 | 1.4621 | 2.1778 | 2.1700 | 2.1700 | 1.0985 | 1.0985 | O3 | 2.4960 | 1.4621 | 3.4356 | 2.7548 | 2.7548 | 2.0677 | 2.0677 | H4 | 1.0944 | 2.1778 | 3.4356 | 1.7808 | 1.7808 | 2.5392 | 2.5392 | H5 | 1.0934 | 2.1700 | 2.7548 | 1.7808 | 1.7754 | 2.5331 | 3.0914 | H6 | 1.0934 | 2.1700 | 2.7548 | 1.7808 | 1.7754 | 3.0914 | 2.5331 | H7 | 2.1941 | 1.0985 | 2.0677 | 2.5392 | 2.5331 | 3.0914 | 1.7686 | H8 | 2.1941 | 1.0985 | 2.0677 | 2.5392 | 3.0914 | 2.5331 | 1.7686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 112.545 | C1 | C2 | H7 | 111.522 | |
C1 | C2 | H8 | 111.522 | C2 | C1 | H4 | 110.465 | |
C2 | C1 | H5 | 109.914 | C2 | C1 | H6 | 109.914 | |
O3 | C2 | H7 | 106.850 | O3 | C2 | H8 | 106.850 | |
H4 | C1 | H5 | 108.973 | H4 | C1 | H6 | 108.973 | |
H5 | C1 | H6 | 108.563 | H7 | C2 | H8 | 107.232 |