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 | -1495.248681 |
Energy at 298.15K | -1495.254428 |
HF Energy | -1494.830782 |
Nuclear repulsion energy | 408.535041 |
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' | 3209 | 3097 | 10.17 | |||
2 | A' | 3161 | 3051 | 2.44 | |||
3 | A' | 3113 | 3005 | 18.78 | |||
4 | A' | 1519 | 1466 | 9.39 | |||
5 | A' | 1378 | 1330 | 15.56 | |||
6 | A' | 1296 | 1251 | 0.87 | |||
7 | A' | 1228 | 1185 | 16.24 | |||
8 | A' | 1056 | 1019 | 1.94 | |||
9 | A' | 878 | 848 | 6.24 | |||
10 | A' | 762 | 736 | 0.74 | |||
11 | A' | 655 | 632 | 69.01 | |||
12 | A' | 396 | 383 | 0.31 | |||
13 | A' | 311 | 300 | 0.62 | |||
14 | A' | 159 | 153 | 7.45 | |||
15 | A' | 108 | 104 | 2.85 | |||
16 | A" | 3205 | 3094 | 3.15 | |||
17 | A" | 3114 | 3006 | 3.33 | |||
18 | A" | 1500 | 1448 | 8.18 | |||
19 | A" | 1417 | 1368 | 0.02 | |||
20 | A" | 1344 | 1297 | 1.41 | |||
21 | A" | 1170 | 1130 | 0.05 | |||
22 | A" | 1137 | 1097 | 0.67 | |||
23 | A" | 897 | 865 | 3.41 | |||
24 | A" | 688 | 664 | 8.81 | |||
25 | A" | 244 | 235 | 12.81 | |||
26 | A" | 233 | 225 | 0.79 | |||
27 | A" | 17 | 17 | 1.26 |
A | B | C |
---|---|---|
0.05920 | 0.03940 | 0.02444 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.438 | 0.579 | 0.000 |
C2 | -0.313 | 0.305 | 1.321 |
C3 | -0.313 | 0.305 | -1.321 |
Cl4 | 0.747 | 2.489 | 0.000 |
Cl5 | -0.313 | -1.541 | -1.769 |
Cl6 | -0.313 | -1.541 | 1.769 |
H7 | 1.444 | 0.134 | 0.000 |
H8 | 0.193 | 0.797 | -2.160 |
H9 | 0.193 | 0.797 | 2.160 |
H10 | -1.366 | 0.616 | -1.260 |
H11 | -1.366 | 0.616 | 1.260 |
C1 | C2 | C3 | Cl4 | Cl5 | Cl6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5439 | 1.5439 | 1.9346 | 2.8615 | 2.8615 | 1.0997 | 2.1852 | 2.1852 | 2.2012 | 2.2012 | C2 | 1.5439 | 2.6412 | 2.7633 | 3.5990 | 1.8999 | 2.2047 | 3.5518 | 1.0971 | 2.8046 | 1.0995 | C3 | 1.5439 | 2.6412 | 2.7633 | 1.8999 | 3.5990 | 2.2047 | 1.0971 | 3.5518 | 1.0995 | 2.8046 | Cl4 | 1.9346 | 2.7633 | 2.7633 | 4.5269 | 4.5269 | 2.4560 | 2.7992 | 2.7992 | 3.0916 | 3.0916 | Cl5 | 2.8615 | 3.5990 | 1.8999 | 4.5269 | 3.5376 | 3.0036 | 2.4242 | 4.6002 | 2.4539 | 3.8650 | Cl6 | 2.8615 | 1.8999 | 3.5990 | 4.5269 | 3.5376 | 3.0036 | 4.6002 | 2.4242 | 3.8650 | 2.4539 | H7 | 1.0997 | 2.2047 | 2.2047 | 2.4560 | 3.0036 | 3.0036 | 2.5829 | 2.5829 | 3.1171 | 3.1171 | H8 | 2.1852 | 3.5518 | 1.0971 | 2.7992 | 2.4242 | 4.6002 | 2.5829 | 4.3208 | 1.8094 | 3.7636 | H9 | 2.1852 | 1.0971 | 3.5518 | 2.7992 | 4.6002 | 2.4242 | 2.5829 | 4.3208 | 3.7636 | 1.8094 | H10 | 2.2012 | 2.8046 | 1.0995 | 3.0916 | 2.4539 | 3.8650 | 3.1171 | 1.8094 | 3.7636 | 2.5205 | H11 | 2.2012 | 1.0995 | 2.8046 | 3.0916 | 3.8650 | 2.4539 | 3.1171 | 3.7636 | 1.8094 | 2.5205 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 111.970 | C1 | C2 | H9 | 110.520 | |
C1 | C2 | H11 | 111.652 | C1 | C3 | Cl5 | 111.970 | |
C1 | C3 | H8 | 110.520 | C1 | C3 | H10 | 111.652 | |
C2 | C1 | C3 | 117.595 | C2 | C1 | Cl4 | 104.635 | |
C2 | C1 | H7 | 111.923 | C3 | C1 | Cl4 | 104.635 | |
C3 | C1 | H7 | 111.923 | Cl4 | C1 | H7 | 104.699 | |
Cl5 | C3 | H8 | 104.781 | Cl5 | C3 | H10 | 106.739 | |
Cl6 | C2 | H9 | 104.781 | Cl6 | C2 | H11 | 106.739 | |
H8 | C3 | H10 | 110.920 | H9 | C2 | H11 | 110.920 |
Electronic state