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 | -634.182882 |
Energy at 298.15K | -634.187716 |
HF Energy | -633.824382 |
Nuclear repulsion energy | 160.532950 |
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 | 3218 | 3073 | 12.57 | |||
2 | A | 3203 | 3058 | 8.83 | |||
3 | A | 3185 | 3041 | 1.21 | |||
4 | A | 3109 | 2968 | 2.54 | |||
5 | A | 1589 | 1517 | 4.90 | |||
6 | A | 1581 | 1510 | 4.90 | |||
7 | A | 1507 | 1439 | 18.49 | |||
8 | A | 1443 | 1377 | 17.13 | |||
9 | A | 1342 | 1281 | 66.61 | |||
10 | A | 1203 | 1149 | 81.76 | |||
11 | A | 1156 | 1103 | 23.83 | |||
12 | A | 1076 | 1027 | 19.36 | |||
13 | A | 934 | 892 | 46.19 | |||
14 | A | 619 | 591 | 69.61 | |||
15 | A | 439 | 420 | 16.07 | |||
16 | A | 334 | 319 | 2.28 | |||
17 | A | 309 | 295 | 1.94 | |||
18 | A | 266 | 254 | 0.17 |
A | B | C |
---|---|---|
0.29000 | 0.14074 | 0.10239 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.477 | 0.098 | 0.408 |
C2 | 1.240 | -1.098 | -0.120 |
H3 | 0.462 | 0.184 | 1.490 |
F4 | 0.943 | 1.283 | -0.172 |
Cl5 | -1.385 | -0.093 | -0.054 |
H6 | 1.141 | -1.143 | -1.206 |
H7 | 2.297 | -0.984 | 0.139 |
H8 | 0.851 | -2.017 | 0.320 |
C1 | C2 | H3 | F4 | Cl5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5131 | 1.0861 | 1.3993 | 1.9275 | 2.1415 | 2.1349 | 2.1493 | C2 | 1.5131 | 2.2003 | 2.3993 | 2.8109 | 1.0918 | 1.0949 | 1.0907 | H3 | 1.0861 | 2.2003 | 2.0498 | 2.4236 | 3.0814 | 2.5613 | 2.5231 | F4 | 1.3993 | 2.3993 | 2.0498 | 2.7067 | 2.6444 | 2.6591 | 3.3374 | Cl5 | 1.9275 | 2.8109 | 2.4236 | 2.7067 | 2.9680 | 3.7934 | 2.9735 | H6 | 2.1415 | 1.0918 | 3.0814 | 2.6444 | 2.9680 | 1.7813 | 1.7828 | H7 | 2.1349 | 1.0949 | 2.5613 | 2.6591 | 3.7934 | 1.7813 | 1.7859 | H8 | 2.1493 | 1.0907 | 2.5231 | 3.3374 | 2.9735 | 1.7828 | 1.7859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.535 | C1 | C2 | H7 | 108.836 | |
C1 | C2 | H8 | 110.213 | C2 | C1 | H3 | 114.679 | |
C2 | C1 | F4 | 110.875 | C2 | C1 | Cl5 | 108.972 | |
H3 | C1 | F4 | 110.489 | H3 | C1 | Cl5 | 103.519 | |
F4 | C1 | Cl5 | 107.846 | H6 | C2 | H7 | 109.101 | |
H6 | C2 | H8 | 109.541 | H7 | C2 | H8 | 109.594 |