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 | -997.653098 |
Energy at 298.15K | -997.657898 |
HF Energy | -997.074612 |
Nuclear repulsion energy | 208.378433 |
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' | 3223 | 3063 | 5.20 | |||
2 | A' | 3180 | 3022 | 3.64 | |||
3 | A' | 3103 | 2949 | 6.17 | |||
4 | A' | 1483 | 1409 | 7.34 | |||
5 | A' | 1409 | 1339 | 8.50 | |||
6 | A' | 1318 | 1253 | 13.88 | |||
7 | A' | 1128 | 1072 | 5.90 | |||
8 | A' | 1007 | 957 | 10.97 | |||
9 | A' | 672 | 639 | 11.00 | |||
10 | A' | 412 | 392 | 4.00 | |||
11 | A' | 284 | 270 | 1.13 | |||
12 | A" | 3212 | 3053 | 5.84 | |||
13 | A" | 1486 | 1413 | 1.59 | |||
14 | A" | 1272 | 1209 | 36.52 | |||
15 | A" | 1081 | 1028 | 37.18 | |||
16 | A" | 747 | 710 | 90.75 | |||
17 | A" | 328 | 312 | 0.43 | |||
18 | A" | 290 | 276 | 0.10 |
A | B | C |
---|---|---|
0.21473 | 0.10553 | 0.07506 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.543 | 0.000 |
C2 | -1.464 | 0.934 | 0.000 |
H3 | 0.665 | 1.417 | 0.000 |
Cl4 | 0.400 | -0.393 | 1.471 |
Cl5 | 0.400 | -0.393 | -1.471 |
H6 | -2.095 | 0.033 | 0.000 |
H7 | -1.687 | 1.530 | 0.898 |
H8 | -1.687 | 1.530 | -0.898 |
C1 | C2 | H3 | Cl4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5157 | 1.0980 | 1.7890 | 1.7890 | 2.1559 | 2.1505 | 2.1505 | C2 | 1.5157 | 2.1833 | 2.7205 | 2.7205 | 1.0995 | 1.1004 | 1.1004 | H3 | 1.0980 | 2.1833 | 2.3478 | 2.3478 | 3.0870 | 2.5195 | 2.5195 | Cl4 | 1.7890 | 2.7205 | 2.3478 | 2.9416 | 2.9270 | 2.8951 | 3.6965 | Cl5 | 1.7890 | 2.7205 | 2.3478 | 2.9416 | 2.9270 | 3.6965 | 2.8951 | H6 | 2.1559 | 1.0995 | 3.0870 | 2.9270 | 2.9270 | 1.7927 | 1.7927 | H7 | 2.1505 | 1.1004 | 2.5195 | 2.8951 | 3.6965 | 1.7927 | 1.7958 | H8 | 2.1505 | 1.1004 | 2.5195 | 3.6965 | 2.8951 | 1.7927 | 1.7958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.025 | C1 | C2 | H7 | 109.556 | |
C1 | C2 | H8 | 109.556 | C2 | C1 | H3 | 112.314 | |
C2 | C1 | Cl4 | 110.542 | C2 | C1 | Cl5 | 110.542 | |
H3 | C1 | Cl4 | 106.352 | H3 | C1 | Cl5 | 106.352 | |
Cl4 | C1 | Cl5 | 110.593 | H6 | C2 | H7 | 109.155 | |
H6 | C2 | H8 | 109.155 | H7 | C2 | H8 | 109.376 |
Electronic state