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 | -228.710894 |
Energy at 298.15K | -228.715719 |
HF Energy | -227.912180 |
Nuclear repulsion energy | 121.252188 |
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' | 3776 | 3593 | 75.73 | |||
2 | A' | 3232 | 3075 | 2.26 | |||
3 | A' | 3106 | 2956 | 1.10 | |||
4 | A' | 1823 | 1735 | 272.17 | |||
5 | A' | 1487 | 1415 | 14.33 | |||
6 | A' | 1424 | 1354 | 69.46 | |||
7 | A' | 1349 | 1283 | 34.01 | |||
8 | A' | 1208 | 1150 | 205.44 | |||
9 | A' | 1004 | 955 | 63.82 | |||
10 | A' | 877 | 834 | 4.82 | |||
11 | A' | 584 | 556 | 39.15 | |||
12 | A' | 423 | 402 | 3.71 | |||
13 | A" | 3190 | 3035 | 1.58 | |||
14 | A" | 1496 | 1423 | 8.97 | |||
15 | A" | 1072 | 1020 | 5.51 | |||
16 | A" | 666 | 634 | 92.33 | |||
17 | A" | 551 | 525 | 25.08 | |||
18 | A" | 76 | 72 | 0.31 |
A | B | C |
---|---|---|
0.37740 | 0.31813 | 0.17829 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.992 | -0.978 | 0.000 |
C2 | 0.000 | 0.143 | 0.000 |
O3 | 0.292 | 1.322 | 0.000 |
H4 | 1.977 | -0.533 | 0.000 |
H5 | 0.860 | -1.605 | 0.880 |
H6 | 0.860 | -1.605 | -0.880 |
O7 | -1.274 | -0.293 | 0.000 |
H8 | -1.795 | 0.519 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4968 | 2.4045 | 1.0808 | 1.0883 | 1.0883 | 2.3671 | 3.1642 | C2 | 1.4968 | 1.2151 | 2.0896 | 2.1373 | 2.1373 | 1.3461 | 1.8344 | O3 | 2.4045 | 1.2151 | 2.5066 | 3.1090 | 3.1090 | 2.2495 | 2.2363 | H4 | 1.0808 | 2.0896 | 2.5066 | 1.7807 | 1.7807 | 3.2597 | 3.9166 | H5 | 1.0883 | 2.1373 | 3.1090 | 1.7807 | 1.7590 | 2.6546 | 3.5124 | H6 | 1.0883 | 2.1373 | 3.1090 | 1.7807 | 1.7590 | 2.6546 | 3.5124 | O7 | 2.3671 | 1.3461 | 2.2495 | 3.2597 | 2.6546 | 2.6546 | 0.9654 | H8 | 3.1642 | 1.8344 | 2.2363 | 3.9166 | 3.5124 | 3.5124 | 0.9654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 124.585 | C1 | C2 | O7 | 112.630 | |
C2 | C1 | H4 | 107.218 | C2 | C1 | H5 | 110.544 | |
C2 | C1 | H6 | 110.544 | C2 | O7 | H8 | 103.822 | |
O3 | C2 | O7 | 122.785 | H4 | C1 | H5 | 110.359 | |
H4 | C1 | H6 | 110.359 | H5 | C1 | H6 | 107.836 |