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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -637.597551 |
Energy at 298.15K | -637.602572 |
HF Energy | -636.986938 |
Nuclear repulsion energy | 166.388853 |
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 | 3273 | 3058 | 7.43 | |||
2 | A | 3259 | 3045 | 8.00 | |||
3 | A | 3208 | 2998 | 20.81 | |||
4 | A | 3155 | 2948 | 4.03 | |||
5 | A | 1549 | 1447 | 2.20 | |||
6 | A | 1544 | 1443 | 3.75 | |||
7 | A | 1475 | 1378 | 23.74 | |||
8 | A | 1418 | 1325 | 12.48 | |||
9 | A | 1381 | 1290 | 55.79 | |||
10 | A | 1181 | 1103 | 69.77 | |||
11 | A | 1177 | 1100 | 48.73 | |||
12 | A | 1078 | 1007 | 22.28 | |||
13 | A | 951 | 888 | 51.43 | |||
14 | A | 730 | 682 | 55.35 | |||
15 | A | 486 | 454 | 8.58 | |||
16 | A | 388 | 363 | 2.47 | |||
17 | A | 334 | 312 | 1.15 | |||
18 | A | 278 | 260 | 0.09 |
A | B | C |
---|---|---|
0.30307 | 0.15521 | 0.11120 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.398 | 0.096 | 0.391 |
C2 | 1.245 | -1.038 | -0.113 |
H3 | 0.423 | 0.202 | 1.472 |
F4 | 0.847 | 1.275 | -0.163 |
Cl5 | -1.310 | -0.124 | -0.056 |
H6 | 1.168 | -1.094 | -1.194 |
H7 | 2.279 | -0.850 | 0.164 |
H8 | 0.922 | -1.979 | 0.320 |
C1 | C2 | H3 | F4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5016 | 1.0864 | 1.3782 | 1.7795 | 2.1258 | 2.1175 | 2.1412 | C2 | 1.5016 | 2.1732 | 2.3469 | 2.7141 | 1.0853 | 1.0868 | 1.0853 | H3 | 1.0864 | 2.1732 | 2.0012 | 2.3333 | 3.0562 | 2.5028 | 2.5166 | F4 | 1.3782 | 2.3469 | 2.0012 | 2.5735 | 2.6032 | 2.5829 | 3.2907 | Cl5 | 1.7795 | 2.7141 | 2.3333 | 2.5735 | 2.8943 | 3.6686 | 2.9274 | H6 | 2.1258 | 1.0853 | 3.0562 | 2.6032 | 2.8943 | 1.7710 | 1.7709 | H7 | 2.1175 | 1.0868 | 2.5028 | 2.5829 | 3.6686 | 1.7710 | 1.7720 | H8 | 2.1412 | 1.0853 | 2.5166 | 3.2907 | 2.9274 | 1.7709 | 1.7720 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.474 | C1 | C2 | H7 | 108.726 | |
C1 | C2 | H8 | 110.703 | C2 | C1 | H3 | 113.250 | |
C2 | C1 | F4 | 109.094 | C2 | C1 | Cl5 | 111.348 | |
H3 | C1 | F4 | 107.992 | H3 | C1 | Cl5 | 106.490 | |
F4 | C1 | Cl5 | 108.504 | H6 | C2 | H7 | 109.238 | |
H6 | C2 | H8 | 109.344 | H7 | C2 | H8 | 109.333 |