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 | -228.486364 |
Energy at 298.15K | -228.491178 |
HF Energy | -227.825810 |
Nuclear repulsion energy | 120.666928 |
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' | 3797 | 3566 | 72.60 | |||
2 | A' | 3281 | 3082 | 2.74 | |||
3 | A' | 3148 | 2956 | 1.91 | |||
4 | A' | 1821 | 1710 | 294.72 | |||
5 | A' | 1524 | 1431 | 15.52 | |||
6 | A' | 1455 | 1366 | 54.82 | |||
7 | A' | 1357 | 1275 | 72.97 | |||
8 | A' | 1217 | 1143 | 185.95 | |||
9 | A' | 1029 | 966 | 79.90 | |||
10 | A' | 881 | 828 | 6.08 | |||
11 | A' | 581 | 545 | 40.59 | |||
12 | A' | 428 | 402 | 4.21 | |||
13 | A" | 3241 | 3044 | 2.17 | |||
14 | A" | 1524 | 1431 | 10.07 | |||
15 | A" | 1089 | 1023 | 4.36 | |||
16 | A" | 659 | 619 | 109.31 | |||
17 | A" | 549 | 516 | 30.66 | |||
18 | A" | 68 | 64 | 0.40 |
A | B | C |
---|---|---|
0.37258 | 0.31621 | 0.17662 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.081 | -0.886 | 0.000 |
C2 | 0.000 | 0.153 | 0.000 |
O3 | 0.160 | 1.362 | 0.000 |
H4 | 2.048 | -0.398 | 0.000 |
H5 | 0.977 | -1.518 | 0.879 |
H6 | 0.977 | -1.518 | -0.879 |
O7 | -1.236 | -0.421 | 0.000 |
H8 | -1.878 | 0.308 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4989 | 2.4294 | 1.0835 | 1.0875 | 1.0875 | 2.3625 | 3.1904 | C2 | 1.4989 | 1.2199 | 2.1209 | 2.1260 | 2.1260 | 1.3628 | 1.8844 | O3 | 2.4294 | 1.2199 | 2.5817 | 3.1205 | 3.1205 | 2.2649 | 2.2942 | H4 | 1.0835 | 2.1209 | 2.5817 | 1.7813 | 1.7813 | 3.2840 | 3.9891 | H5 | 1.0875 | 2.1260 | 3.1205 | 1.7813 | 1.7576 | 2.6216 | 3.5015 | H6 | 1.0875 | 2.1260 | 3.1205 | 1.7813 | 1.7576 | 2.6216 | 3.5015 | O7 | 2.3625 | 1.3628 | 2.2649 | 3.2840 | 2.6216 | 2.6216 | 0.9720 | H8 | 3.1904 | 1.8844 | 2.2942 | 3.9891 | 3.5015 | 3.5015 | 0.9720 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.343 | C1 | C2 | O7 | 111.203 | |
C2 | C1 | H4 | 109.380 | C2 | C1 | H5 | 109.542 | |
C2 | C1 | H6 | 109.542 | C2 | O7 | H8 | 106.422 | |
O3 | C2 | O7 | 122.454 | H4 | C1 | H5 | 110.268 | |
H4 | C1 | H6 | 110.268 | H5 | C1 | H6 | 107.819 |
Electronic state