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 | -576.552551 |
Energy at 298.15K | -576.557397 |
HF Energy | -575.981127 |
Nuclear repulsion energy | 141.854293 |
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' | 3299 | 3083 | 10.14 | |||
2 | A' | 3267 | 3052 | 7.05 | |||
3 | A' | 3230 | 3018 | 13.71 | |||
4 | A' | 3126 | 2921 | 21.36 | |||
5 | A' | 1733 | 1619 | 20.53 | |||
6 | A' | 1553 | 1451 | 8.06 | |||
7 | A' | 1470 | 1373 | 1.84 | |||
8 | A' | 1357 | 1268 | 5.63 | |||
9 | A' | 1319 | 1233 | 14.46 | |||
10 | A' | 1155 | 1079 | 0.91 | |||
11 | A' | 1002 | 936 | 29.07 | |||
12 | A' | 847 | 792 | 28.86 | |||
13 | A' | 434 | 406 | 3.48 | |||
14 | A' | 265 | 248 | 0.72 | |||
15 | A" | 3210 | 2999 | 15.79 | |||
16 | A" | 1539 | 1438 | 5.79 | |||
17 | A" | 1095 | 1023 | 0.34 | |||
18 | A" | 989 | 924 | 44.82 | |||
19 | A" | 772 | 721 | 0.24 | |||
20 | A" | 241 | 226 | 0.14 | |||
21 | A" | 199 | 186 | 0.73 |
A | B | C |
---|---|---|
1.39686 | 0.08165 | 0.07825 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.448 | 0.000 |
C2 | 0.916 | -0.521 | 0.000 |
C3 | 2.386 | -0.242 | 0.000 |
Cl4 | -1.704 | 0.145 | 0.000 |
H5 | 0.250 | 1.498 | 0.000 |
H6 | 0.593 | -1.553 | 0.000 |
H7 | 2.584 | 0.828 | 0.000 |
H8 | 2.863 | -0.676 | 0.877 |
H9 | 2.863 | -0.676 | -0.877 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3333 | 2.4832 | 1.7305 | 1.0796 | 2.0873 | 2.6114 | 3.1985 | 3.1985 | C2 | 1.3333 | 1.4953 | 2.7034 | 2.1261 | 1.0825 | 2.1441 | 2.1409 | 2.1409 | C3 | 2.4832 | 1.4953 | 4.1076 | 2.7549 | 2.2214 | 1.0877 | 1.0893 | 1.0893 | Cl4 | 1.7305 | 2.7034 | 4.1076 | 2.3763 | 2.8563 | 4.3414 | 4.7223 | 4.7223 | H5 | 1.0796 | 2.1261 | 2.7549 | 2.3763 | 3.0709 | 2.4284 | 3.5111 | 3.5111 | H6 | 2.0873 | 1.0825 | 2.2214 | 2.8563 | 3.0709 | 3.1038 | 2.5874 | 2.5874 | H7 | 2.6114 | 2.1441 | 1.0877 | 4.3414 | 2.4284 | 3.1038 | 1.7633 | 1.7633 | H8 | 3.1985 | 2.1409 | 1.0893 | 4.7223 | 3.5111 | 2.5874 | 1.7633 | 1.7548 | H9 | 3.1985 | 2.1409 | 1.0893 | 4.7223 | 3.5111 | 2.5874 | 1.7633 | 1.7548 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 122.673 | C1 | C2 | H6 | 119.178 | |
C2 | C1 | Cl4 | 123.337 | C2 | C1 | H5 | 123.212 | |
C2 | C3 | H7 | 111.239 | C2 | C3 | H8 | 110.880 | |
C2 | C3 | H9 | 110.880 | C3 | C2 | H6 | 118.148 | |
Cl4 | C1 | H5 | 113.451 | H7 | C3 | H8 | 108.191 | |
H7 | C3 | H9 | 108.191 | H8 | C3 | H9 | 107.316 |