Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -537.939123 |
Energy at 298.15K | -537.942748 |
HF Energy | -537.530868 |
Nuclear repulsion energy | 94.588570 |
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 | 3267 | 3105 | 8.31 | |||
2 | A | 3201 | 3043 | 6.87 | |||
3 | A | 3156 | 2999 | 10.64 | |||
4 | A | 3062 | 2910 | 15.23 | |||
5 | A | 1483 | 1410 | 2.50 | |||
6 | A | 1468 | 1395 | 8.74 | |||
7 | A | 1410 | 1340 | 7.64 | |||
8 | A | 1316 | 1251 | 40.00 | |||
9 | A | 1144 | 1087 | 4.44 | |||
10 | A | 1051 | 999 | 19.38 | |||
11 | A | 1008 | 958 | 0.50 | |||
12 | A | 762 | 724 | 25.43 | |||
13 | A | 476 | 452 | 28.11 | |||
14 | A | 339 | 323 | 2.43 | |||
15 | A | 183 | 174 | 0.29 |
A | B | C |
---|---|---|
1.37913 | 0.18449 | 0.16835 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.446 | 0.610 | -0.090 |
C2 | 1.645 | -0.269 | 0.012 |
Cl3 | -1.111 | -0.129 | 0.007 |
H4 | 0.462 | 1.655 | 0.226 |
H5 | 1.574 | -1.114 | -0.691 |
H6 | 2.554 | 0.308 | -0.219 |
H7 | 1.757 | -0.693 | 1.028 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4908 | 1.7266 | 1.0920 | 2.1463 | 2.1337 | 2.1604 | C2 | 1.4908 | 2.7605 | 2.2692 | 1.1013 | 1.1008 | 1.1067 | Cl3 | 1.7266 | 2.7605 | 2.3889 | 2.9446 | 3.6985 | 3.0967 | H4 | 1.0920 | 2.2692 | 2.3889 | 3.1219 | 2.5278 | 2.7985 | H5 | 2.1463 | 1.1013 | 2.9446 | 3.1219 | 1.7904 | 1.7796 | H6 | 2.1337 | 1.1008 | 3.6985 | 2.5278 | 1.7904 | 1.7860 | H7 | 2.1604 | 1.1067 | 3.0967 | 2.7985 | 1.7796 | 1.7860 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.893 | C1 | C2 | H6 | 109.926 | |
C1 | C2 | H7 | 111.702 | C2 | C1 | Cl3 | 117.998 | |
C2 | C1 | H4 | 122.184 | H5 | C2 | H6 | 108.789 | |
H5 | C2 | H7 | 107.413 | H6 | C2 | H7 | 108.009 |