Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -610.320801 |
Energy at 298.15K | -610.326628 |
HF Energy | -609.938225 |
Nuclear repulsion energy | 154.187873 |
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' | 3485 | 3378 | 0.12 | |||
2 | A' | 3137 | 3040 | 6.25 | |||
3 | A' | 3020 | 2927 | 22.01 | |||
4 | A' | 1608 | 1559 | 1.22 | |||
5 | A' | 1550 | 1503 | 5.74 | |||
6 | A' | 1486 | 1440 | 1.94 | |||
7 | A' | 1312 | 1272 | 1.13 | |||
8 | A' | 1251 | 1213 | 61.22 | |||
9 | A' | 1013 | 982 | 4.67 | |||
10 | A' | 995 | 964 | 48.30 | |||
11 | A' | 688 | 667 | 74.30 | |||
12 | A' | 358 | 347 | 2.04 | |||
13 | A' | 237 | 230 | 13.72 | |||
14 | A" | 3209 | 3111 | 4.05 | |||
15 | A" | 3056 | 2962 | 40.45 | |||
16 | A" | 1347 | 1306 | 0.42 | |||
17 | A" | 1211 | 1174 | 1.01 | |||
18 | A" | 1044 | 1012 | 1.80 | |||
19 | A" | 829 | 804 | 0.11 | |||
20 | A" | 249 | 242 | 153.86 | |||
21 | A" | 121 | 117 | 15.79 |
A | B | C |
---|---|---|
0.93012 | 0.07655 | 0.07272 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.036 | -0.493 | 0.000 |
C2 | 0.000 | 0.636 | 0.000 |
Cl3 | -1.751 | -0.147 | 0.000 |
O4 | 2.320 | 0.230 | 0.000 |
H5 | 0.902 | -1.119 | 0.895 |
H6 | 0.902 | -1.119 | -0.895 |
H7 | 0.064 | 1.244 | 0.902 |
H8 | 0.064 | 1.244 | -0.902 |
H9 | 3.050 | -0.444 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5316 | 2.8079 | 1.4736 | 1.1003 | 1.1003 | 2.1847 | 2.1847 | 2.0150 | C2 | 1.5316 | 1.9177 | 2.3554 | 2.1661 | 2.1661 | 1.0900 | 1.0900 | 3.2357 | Cl3 | 2.8079 | 1.9177 | 4.0883 | 2.9634 | 2.9634 | 2.4582 | 2.4582 | 4.8101 | O4 | 1.4736 | 2.3554 | 4.0883 | 2.1518 | 2.1518 | 2.6327 | 2.6327 | 0.9935 | H5 | 1.1003 | 2.1661 | 2.9634 | 2.1518 | 1.7896 | 2.5067 | 3.0843 | 2.4229 | H6 | 1.1003 | 2.1661 | 2.9634 | 2.1518 | 1.7896 | 3.0843 | 2.5067 | 2.4229 | H7 | 2.1847 | 1.0900 | 2.4582 | 2.6327 | 2.5067 | 3.0843 | 1.8045 | 3.5466 | H8 | 2.1847 | 1.0900 | 2.4582 | 2.6327 | 3.0843 | 2.5067 | 1.8045 | 3.5466 | H9 | 2.0150 | 3.2357 | 4.8101 | 0.9935 | 2.4229 | 2.4229 | 3.5466 | 3.5466 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 108.467 | C1 | C2 | H7 | 111.784 | |
C1 | C2 | H8 | 111.784 | C1 | O4 | H9 | 107.936 | |
C2 | C1 | O4 | 103.198 | C2 | C1 | H5 | 109.692 | |
C2 | C1 | H6 | 109.692 | Cl3 | C2 | H7 | 106.353 | |
Cl3 | C2 | H8 | 106.353 | O4 | C1 | H5 | 112.642 | |
O4 | C1 | H6 | 112.642 | H5 | C1 | H6 | 108.827 | |
H7 | C2 | H8 | 111.743 |