Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -151.663475 |
Energy at 298.15K | -151.668486 |
HF Energy | -151.542568 |
Nuclear repulsion energy | 71.736374 |
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' | 3559 | 3103 | 1.87 | |||
2 | A' | 3378 | 2945 | 1.37 | |||
3 | A' | 3359 | 2929 | 4.52 | |||
4 | A' | 1734 | 1512 | 1.58 | |||
5 | A' | 1663 | 1450 | 1.33 | |||
6 | A' | 1612 | 1406 | 0.51 | |||
7 | A' | 1547 | 1349 | 12.69 | |||
8 | A' | 1213 | 1058 | 1.25 | |||
9 | A' | 1185 | 1033 | 5.57 | |||
10 | A' | 996 | 868 | 1.58 | |||
11 | A' | 420 | 367 | 1.78 | |||
12 | A" | 3562 | 3106 | 2.65 | |||
13 | A" | 3466 | 3022 | 7.99 | |||
14 | A" | 1724 | 1504 | 0.75 | |||
15 | A" | 1393 | 1214 | 1.54 | |||
16 | A" | 944 | 823 | 0.07 | |||
17 | A" | 376 | 328 | 25.16 | |||
18 | A" | 187 | 163 | 0.89 |
A | B | C |
---|---|---|
1.22406 | 0.29877 | 0.26451 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.097 | -0.570 | 0.000 |
C2 | 0.000 | 0.548 | 0.000 |
O3 | -1.366 | 0.033 | 0.000 |
H4 | 2.102 | -0.115 | 0.000 |
H5 | 1.000 | -1.207 | 0.895 |
H6 | 1.000 | -1.207 | -0.895 |
H7 | 0.121 | 1.197 | 0.896 |
H8 | 0.121 | 1.197 | -0.896 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5663 | 2.5358 | 1.1032 | 1.1029 | 1.1029 | 2.2086 | 2.2086 | C2 | 1.5663 | 1.4597 | 2.2042 | 2.2093 | 2.2093 | 1.1132 | 1.1132 | O3 | 2.5358 | 1.4597 | 3.4712 | 2.8169 | 2.8169 | 2.0905 | 2.0905 | H4 | 1.1032 | 2.2042 | 3.4712 | 1.7915 | 1.7915 | 2.5394 | 2.5394 | H5 | 1.1029 | 2.2093 | 2.8169 | 1.7915 | 1.7894 | 2.5600 | 3.1242 | H6 | 1.1029 | 2.2093 | 2.8169 | 1.7915 | 1.7894 | 3.1242 | 2.5600 | H7 | 2.2086 | 1.1132 | 2.0905 | 2.5394 | 2.5600 | 3.1242 | 1.7923 | H8 | 2.2086 | 1.1132 | 2.0905 | 2.5394 | 3.1242 | 2.5600 | 1.7923 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 113.808 | C1 | C2 | H7 | 109.870 | |
C1 | C2 | H8 | 109.870 | C2 | C1 | H4 | 110.105 | |
C2 | C1 | H5 | 110.521 | C2 | C1 | H6 | 110.521 | |
O3 | C2 | H7 | 107.923 | O3 | C2 | H8 | 107.923 | |
H4 | C1 | H5 | 108.597 | H4 | C1 | H6 | 108.597 | |
H5 | C1 | H6 | 108.439 | H7 | C2 | H8 | 107.215 |