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 | -228.877507 |
Energy at 298.15K | -228.883511 |
HF Energy | -228.239954 |
Nuclear repulsion energy | 123.195730 |
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' | 3161 | 3011 | 17.27 | |||
2 | A' | 3103 | 2955 | 13.02 | |||
3 | A' | 3082 | 2935 | 10.65 | |||
4 | A' | 1559 | 1485 | 3.12 | |||
5 | A' | 1547 | 1473 | 2.56 | |||
6 | A' | 1472 | 1402 | 18.47 | |||
7 | A' | 1412 | 1345 | 14.08 | |||
8 | A' | 1176 | 1120 | 8.56 | |||
9 | A' | 1126 | 1072 | 17.66 | |||
10 | A' | 1066 | 1015 | 12.67 | |||
11 | A' | 881 | 839 | 3.67 | |||
12 | A' | 509 | 485 | 9.14 | |||
13 | A' | 312 | 297 | 1.26 | |||
14 | A" | 3174 | 3022 | 33.95 | |||
15 | A" | 3153 | 3003 | 2.24 | |||
16 | A" | 1535 | 1462 | 6.16 | |||
17 | A" | 1304 | 1242 | 0.02 | |||
18 | A" | 1190 | 1133 | 4.65 | |||
19 | A" | 827 | 788 | 0.74 | |||
20 | A" | 239 | 228 | 0.47 | |||
21 | A" | 92 | 87 | 0.12 |
A | B | C |
---|---|---|
1.09810 | 0.14680 | 0.13619 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.496 | 0.914 | 0.000 |
C2 | 0.000 | 0.674 | 0.000 |
O3 | -0.194 | -0.771 | 0.000 |
O4 | -1.507 | -1.056 | 0.000 |
H5 | 1.699 | 1.992 | 0.000 |
H6 | 1.959 | 0.474 | 0.890 |
H7 | 1.959 | 0.474 | -0.890 |
H8 | -0.494 | 1.072 | -0.893 |
H9 | -0.494 | 1.072 | 0.893 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5154 | 2.3870 | 3.5919 | 1.0963 | 1.0954 | 1.0954 | 2.1874 | 2.1874 | C2 | 1.5154 | 1.4589 | 2.2945 | 2.1496 | 2.1610 | 2.1610 | 1.0951 | 1.0951 | O3 | 2.3870 | 1.4589 | 1.3439 | 3.3491 | 2.6415 | 2.6415 | 2.0699 | 2.0699 | O4 | 3.5919 | 2.2945 | 1.3439 | 4.4231 | 3.8919 | 3.8919 | 2.5194 | 2.5194 | H5 | 1.0963 | 2.1496 | 3.3491 | 4.4231 | 1.7786 | 1.7786 | 2.5404 | 2.5404 | H6 | 1.0954 | 2.1610 | 2.6415 | 3.8919 | 1.7786 | 1.7797 | 3.0910 | 2.5252 | H7 | 1.0954 | 2.1610 | 2.6415 | 3.8919 | 1.7786 | 1.7797 | 2.5252 | 3.0910 | H8 | 2.1874 | 1.0951 | 2.0699 | 2.5194 | 2.5404 | 3.0910 | 2.5252 | 1.7857 | H9 | 2.1874 | 1.0951 | 2.0699 | 2.5194 | 2.5404 | 2.5252 | 3.0910 | 1.7857 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 106.736 | C1 | C2 | H8 | 112.853 | |
C1 | C2 | H9 | 112.853 | C2 | C1 | H5 | 109.745 | |
C2 | C1 | H6 | 110.703 | C2 | C1 | H7 | 110.703 | |
C2 | O3 | O4 | 109.830 | O3 | C2 | H8 | 107.425 | |
O3 | C2 | H9 | 107.425 | H5 | C1 | H6 | 108.486 | |
H5 | C1 | H7 | 108.486 | H6 | C1 | H7 | 108.656 | |
H8 | C2 | H9 | 109.234 |