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 | -613.731442 |
Energy at 298.15K | -613.737367 |
HF Energy | -613.049981 |
Nuclear repulsion energy | 159.230202 |
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' | 3926 | 3746 | 34.74 | |||
2 | A' | 3126 | 2982 | 18.64 | |||
3 | A' | 3038 | 2899 | 36.37 | |||
4 | A' | 1551 | 1480 | 1.37 | |||
5 | A' | 1522 | 1452 | 4.80 | |||
6 | A' | 1496 | 1427 | 1.01 | |||
7 | A' | 1354 | 1292 | 0.26 | |||
8 | A' | 1274 | 1215 | 69.62 | |||
9 | A' | 1115 | 1064 | 81.48 | |||
10 | A' | 1056 | 1008 | 7.21 | |||
11 | A' | 809 | 772 | 64.97 | |||
12 | A' | 400 | 381 | 2.68 | |||
13 | A' | 256 | 244 | 9.22 | |||
14 | A" | 3190 | 3043 | 11.40 | |||
15 | A" | 3080 | 2938 | 39.74 | |||
16 | A" | 1335 | 1274 | 0.13 | |||
17 | A" | 1242 | 1185 | 0.70 | |||
18 | A" | 1100 | 1050 | 5.12 | |||
19 | A" | 825 | 787 | 0.03 | |||
20 | A" | 194 | 185 | 100.80 | |||
21 | A" | 131 | 125 | 35.67 |
A | B | C |
---|---|---|
0.98108 | 0.08178 | 0.07772 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.966 | -0.562 | 0.000 |
C2 | 0.000 | 0.612 | 0.000 |
Cl3 | -1.688 | 0.018 | 0.000 |
O4 | 2.267 | 0.003 | 0.000 |
H5 | 0.789 | -1.180 | 0.891 |
H6 | 0.789 | -1.180 | -0.891 |
H7 | 0.144 | 1.222 | 0.892 |
H8 | 0.144 | 1.222 | -0.892 |
H9 | 2.891 | -0.723 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5199 | 2.7166 | 1.4186 | 1.0989 | 1.0989 | 2.1574 | 2.1574 | 1.9320 | C2 | 1.5199 | 1.7891 | 2.3477 | 2.1507 | 2.1507 | 1.0907 | 1.0907 | 3.1846 | Cl3 | 2.7166 | 1.7891 | 3.9554 | 2.8917 | 2.8917 | 2.3669 | 2.3669 | 4.6388 | O4 | 1.4186 | 2.3477 | 3.9554 | 2.0930 | 2.0930 | 2.6059 | 2.6059 | 0.9574 | H5 | 1.0989 | 2.1507 | 2.8917 | 2.0930 | 1.7818 | 2.4873 | 3.0603 | 2.3290 | H6 | 1.0989 | 2.1507 | 2.8917 | 2.0930 | 1.7818 | 3.0603 | 2.4873 | 2.3290 | H7 | 2.1574 | 1.0907 | 2.3669 | 2.6059 | 2.4873 | 3.0603 | 1.7841 | 3.4825 | H8 | 2.1574 | 1.0907 | 2.3669 | 2.6059 | 3.0603 | 2.4873 | 1.7841 | 3.4825 | H9 | 1.9320 | 3.1846 | 4.6388 | 0.9574 | 2.3290 | 2.3290 | 3.4825 | 3.4825 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.097 | C1 | C2 | H7 | 110.379 | |
C1 | C2 | H8 | 110.379 | C1 | O4 | H9 | 107.203 | |
C2 | C1 | O4 | 106.008 | C2 | C1 | H5 | 109.367 | |
C2 | C1 | H6 | 109.367 | Cl3 | C2 | H7 | 108.088 | |
Cl3 | C2 | H8 | 108.088 | O4 | C1 | H5 | 111.857 | |
O4 | C1 | H6 | 111.857 | H5 | C1 | H6 | 108.333 | |
H7 | C2 | H8 | 109.749 |