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 | 1A |
hartrees | |
---|---|
Energy at 0K | -651.705605 |
Energy at 298.15K | -651.711834 |
HF Energy | -650.833897 |
Nuclear repulsion energy | 216.189317 |
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 | 3275 | 3093 | 10.25 | |||
2 | A | 3226 | 3047 | 2.40 | |||
3 | A | 3200 | 3022 | 5.78 | |||
4 | A | 3170 | 2994 | 10.94 | |||
5 | A | 3150 | 2975 | 6.51 | |||
6 | A | 1547 | 1461 | 1.74 | |||
7 | A | 1511 | 1427 | 6.98 | |||
8 | A | 1459 | 1378 | 3.32 | |||
9 | A | 1318 | 1245 | 21.58 | |||
10 | A | 1289 | 1217 | 4.47 | |||
11 | A | 1225 | 1157 | 4.15 | |||
12 | A | 1183 | 1118 | 0.82 | |||
13 | A | 1166 | 1101 | 1.33 | |||
14 | A | 1129 | 1066 | 3.53 | |||
15 | A | 1086 | 1026 | 0.50 | |||
16 | A | 1003 | 947 | 24.39 | |||
17 | A | 899 | 849 | 12.58 | |||
18 | A | 894 | 844 | 9.69 | |||
19 | A | 838 | 792 | 9.43 | |||
20 | A | 797 | 753 | 48.54 | |||
21 | A | 419 | 396 | 0.37 | |||
22 | A | 375 | 354 | 3.54 | |||
23 | A | 212 | 200 | 10.79 | |||
24 | A | 92 | 87 | 6.39 |
A | B | C |
---|---|---|
0.43864 | 0.06824 | 0.06345 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.392 | -0.729 | -0.263 |
Cl2 | -1.870 | 0.229 | 0.032 |
C3 | 0.762 | -0.119 | 0.475 |
C4 | 1.626 | 0.853 | -0.191 |
O5 | 2.044 | -0.510 | -0.021 |
H6 | -0.196 | -0.733 | -1.334 |
H7 | -0.592 | -1.745 | 0.074 |
H8 | 0.677 | -0.091 | 1.558 |
H9 | 1.404 | 1.142 | -1.213 |
H10 | 2.173 | 1.577 | 0.403 |
C1 | Cl2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7864 | 1.4990 | 2.5648 | 2.4569 | 1.0888 | 1.0892 | 2.2055 | 2.7615 | 3.5122 | Cl2 | 1.7864 | 2.6919 | 3.5584 | 3.9835 | 2.3656 | 2.3520 | 2.9863 | 3.6198 | 4.2777 | C3 | 1.4990 | 2.6919 | 1.4615 | 1.4289 | 2.1369 | 2.1534 | 1.0867 | 2.2032 | 2.2074 | C4 | 2.5648 | 3.5584 | 1.4615 | 1.4364 | 2.6720 | 3.4264 | 2.2028 | 1.0854 | 1.0844 | O5 | 2.4569 | 3.9835 | 1.4289 | 1.4364 | 2.6052 | 2.9120 | 2.1302 | 2.1360 | 2.1343 | H6 | 1.0888 | 2.3656 | 2.1369 | 2.6720 | 2.6052 | 1.7788 | 3.0882 | 2.4671 | 3.7365 | H7 | 1.0892 | 2.3520 | 2.1534 | 3.4264 | 2.9120 | 1.7788 | 2.5588 | 3.7383 | 4.3344 | H8 | 2.2055 | 2.9863 | 1.0867 | 2.2028 | 2.1302 | 3.0882 | 2.5588 | 3.1194 | 2.5207 | H9 | 2.7615 | 3.6198 | 2.2032 | 1.0854 | 2.1360 | 2.4671 | 3.7383 | 3.1194 | 1.8424 | H10 | 3.5122 | 4.2777 | 2.2074 | 1.0844 | 2.1343 | 3.7365 | 4.3344 | 2.5207 | 1.8424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 120.068 | C1 | C3 | O5 | 114.078 | |
C1 | C3 | H8 | 116.159 | Cl2 | C1 | C3 | 109.735 | |
Cl2 | C1 | H6 | 108.269 | Cl2 | C1 | H7 | 107.263 | |
C3 | C1 | H6 | 110.324 | C3 | C1 | H7 | 111.633 | |
C3 | C4 | O5 | 59.077 | C3 | C4 | H9 | 119.031 | |
C3 | C4 | H10 | 119.493 | C3 | O5 | C4 | 61.337 | |
C4 | C3 | O5 | 59.586 | C4 | C3 | H8 | 118.905 | |
O5 | C3 | H8 | 115.056 | O5 | C4 | H9 | 115.063 | |
O5 | C4 | H10 | 114.984 | H6 | C1 | H7 | 109.511 | |
H9 | C4 | H10 | 116.227 |