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 | -303.110472 |
Energy at 298.15K | |
HF Energy | -302.569553 |
Nuclear repulsion energy | 173.773228 |
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' | 3627 | 3501 | 31.39 | |||
2 | A' | 3614 | 3488 | 58.83 | |||
3 | A' | 3080 | 2974 | 25.37 | |||
4 | A' | 1662 | 1605 | 178.11 | |||
5 | A' | 1536 | 1482 | 19.52 | |||
6 | A' | 1448 | 1398 | 8.59 | |||
7 | A' | 1314 | 1268 | 80.83 | |||
8 | A' | 1289 | 1244 | 47.02 | |||
9 | A' | 1096 | 1058 | 179.58 | |||
10 | A' | 1001 | 966 | 240.63 | |||
11 | A' | 834 | 805 | 21.87 | |||
12 | A' | 604 | 583 | 14.66 | |||
13 | A' | 441 | 425 | 32.68 | |||
14 | A' | 258 | 249 | 8.42 | |||
15 | A" | 3146 | 3036 | 17.70 | |||
16 | A" | 1224 | 1181 | 1.13 | |||
17 | A" | 1069 | 1032 | 0.36 | |||
18 | A" | 628 | 606 | 216.08 | |||
19 | A" | 501 | 483 | 11.82 | |||
20 | A" | 216 | 208 | 98.14 | |||
21 | A" | 84i | 81i | 70.88 |
A | B | C |
---|---|---|
0.33026 | 0.12667 | 0.09320 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.604 | -0.881 | 0.000 |
C2 | 0.000 | 0.531 | 0.000 |
O3 | -1.004 | 1.510 | 0.000 |
O4 | 1.229 | 0.796 | 0.000 |
O5 | 0.447 | -1.910 | 0.000 |
H6 | -1.230 | -1.004 | 0.898 |
H7 | -1.230 | -1.004 | -0.898 |
H8 | 1.340 | -1.488 | 0.000 |
H9 | -0.626 | 2.424 | 0.000 |
C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5360 | 2.4236 | 2.4843 | 1.4711 | 1.1012 | 1.1012 | 2.0372 | 3.3048 | C2 | 1.5360 | 1.4021 | 1.2570 | 2.4817 | 2.1624 | 2.1624 | 2.4238 | 1.9936 | O3 | 2.4236 | 1.4021 | 2.3447 | 3.7147 | 2.6787 | 2.6787 | 3.8059 | 0.9895 | O4 | 2.4843 | 1.2570 | 2.3447 | 2.8163 | 3.1766 | 3.1766 | 2.2869 | 2.4684 | O5 | 1.4711 | 2.4817 | 3.7147 | 2.8163 | 2.1066 | 2.1066 | 0.9876 | 4.4647 | H6 | 1.1012 | 2.1624 | 2.6787 | 3.1766 | 2.1066 | 1.7959 | 2.7649 | 3.5947 | H7 | 1.1012 | 2.1624 | 2.6787 | 3.1766 | 2.1066 | 1.7959 | 2.7649 | 3.5947 | H8 | 2.0372 | 2.4238 | 3.8059 | 2.2869 | 0.9876 | 2.7649 | 2.7649 | 4.3787 | H9 | 3.3048 | 1.9936 | 0.9895 | 2.4684 | 4.4647 | 3.5947 | 3.5947 | 4.3787 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 111.074 | C1 | C2 | O4 | 125.316 | |
C1 | O5 | H8 | 110.355 | C2 | C1 | O5 | 111.216 | |
C2 | C1 | H6 | 109.049 | C2 | C1 | H7 | 109.049 | |
C2 | O3 | H9 | 111.775 | O3 | C2 | O4 | 123.610 | |
O5 | C1 | H6 | 109.121 | O5 | C1 | H7 | 109.121 | |
H6 | C1 | H7 | 109.260 |