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 | -688.548198 |
Energy at 298.15K | -688.551856 |
HF Energy | -687.567348 |
Nuclear repulsion energy | 262.322858 |
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' | 3300 | 3218 | ||||
2 | A' | 3283 | 3201 | ||||
3 | A' | 3260 | 3179 | ||||
4 | A' | 1575 | 1536 | ||||
5 | A' | 1501 | 1464 | ||||
6 | A' | 1380 | 1346 | ||||
7 | A' | 1221 | 1191 | ||||
8 | A' | 1184 | 1154 | ||||
9 | A' | 1125 | 1097 | ||||
10 | A' | 1058 | 1032 | ||||
11 | A' | 1010 | 985 | ||||
12 | A' | 904 | 882 | ||||
13 | A' | 870 | 849 | ||||
14 | A' | 487 | 475 | ||||
15 | A' | 304 | 296 | ||||
16 | A" | 801 | 782 | ||||
17 | A" | 766 | 747 | ||||
18 | A" | 697 | 679 | ||||
19 | A" | 593 | 578 | ||||
20 | A" | 582 | 567 | ||||
21 | A" | 213 | 208 |
A | B | C |
---|---|---|
0.30073 | 0.07008 | 0.05684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.274 | 0.000 |
C2 | 1.329 | -0.086 | 0.000 |
C3 | 1.330 | -1.535 | 0.000 |
C4 | 0.011 | -1.929 | 0.000 |
O5 | -0.826 | -0.821 | 0.000 |
Cl6 | -0.782 | 1.807 | 0.000 |
H7 | 2.180 | 0.593 | 0.000 |
H8 | 2.199 | -2.194 | 0.000 |
H9 | -0.495 | -2.892 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3767 | 2.2456 | 2.2030 | 1.3714 | 1.7213 | 2.2030 | 3.3053 | 3.2045 | C2 | 1.3767 | 1.4491 | 2.2658 | 2.2763 | 2.8357 | 1.0887 | 2.2802 | 3.3467 | C3 | 2.2456 | 1.4491 | 1.3772 | 2.2710 | 3.9541 | 2.2914 | 1.0901 | 2.2745 | C4 | 2.2030 | 2.2658 | 1.3772 | 1.3880 | 3.8194 | 3.3265 | 2.2044 | 1.0878 | O5 | 1.3714 | 2.2763 | 2.2710 | 1.3880 | 2.6287 | 3.3214 | 3.3214 | 2.0971 | Cl6 | 1.7213 | 2.8357 | 3.9541 | 3.8194 | 2.6287 | 3.2013 | 4.9895 | 4.7081 | H7 | 2.2030 | 1.0887 | 2.2914 | 3.3265 | 3.3214 | 3.2013 | 2.7867 | 4.3932 | H8 | 3.3053 | 2.2802 | 1.0901 | 2.2044 | 3.3214 | 4.9895 | 2.7867 | 2.7831 | H9 | 3.2045 | 3.3467 | 2.2745 | 1.0878 | 2.0971 | 4.7081 | 4.3932 | 2.7831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.219 | C1 | C2 | H7 | 126.254 | |
C1 | O5 | C4 | 105.945 | C2 | C1 | O5 | 111.851 | |
C2 | C1 | Cl6 | 132.190 | C2 | C3 | C4 | 106.556 | |
C2 | C3 | H8 | 127.223 | C3 | C2 | H7 | 128.527 | |
C3 | C4 | O5 | 110.429 | C3 | C4 | H9 | 134.319 | |
C4 | C3 | H8 | 126.221 | O5 | C1 | Cl6 | 115.960 | |
O5 | C4 | H9 | 115.253 |