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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1149.691578 |
Energy at 298.15K | -1149.695378 |
HF Energy | -1148.594753 |
Nuclear repulsion energy | 452.286698 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3246 | 3084 | 2.21 | |||
2 | A1 | 3245 | 3084 | 0.43 | |||
3 | A1 | 3219 | 3059 | 3.57 | |||
4 | A1 | 1621 | 1540 | 23.78 | |||
5 | A1 | 1443 | 1372 | 14.44 | |||
6 | A1 | 1162 | 1104 | 23.08 | |||
7 | A1 | 1102 | 1047 | 10.25 | |||
8 | A1 | 1002 | 952 | 5.31 | |||
9 | A1 | 675 | 641 | 1.36 | |||
10 | A1 | 408 | 388 | 1.84 | |||
11 | A1 | 197 | 188 | 0.17 | |||
12 | A2 | 844 | 802 | 0.00 | |||
13 | A2 | 489 | 465 | 0.00 | |||
14 | A2 | 197 | 187 | 0.00 | |||
15 | B1 | 900 | 856 | 0.11 | |||
16 | B1 | 811 | 771 | 2.46 | |||
17 | B1 | 741 | 704 | 72.44 | |||
18 | B1 | 417 | 396 | 5.04 | |||
19 | B1 | 323 | 307 | 0.21 | |||
20 | B1 | 164 | 156 | 0.31 | |||
21 | B2 | 3241 | 3079 | 0.40 | |||
22 | B2 | 1624 | 1543 | 75.91 | |||
23 | B2 | 1495 | 1420 | 63.25 | |||
24 | B2 | 1449 | 1377 | 2.54 | |||
25 | B2 | 1297 | 1232 | 2.79 | |||
26 | B2 | 1190 | 1130 | 0.82 | |||
27 | B2 | 1118 | 1063 | 26.71 | |||
28 | B2 | 812 | 771 | 71.57 | |||
29 | B2 | 434 | 413 | 1.85 | |||
30 | B2 | 367 | 349 | 0.46 |
A | B | C |
---|---|---|
0.09404 | 0.02864 | 0.02195 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 2.079 |
C2 | 0.000 | 1.216 | 1.390 |
C3 | 0.000 | -1.216 | 1.390 |
C4 | 0.000 | 1.200 | -0.007 |
C5 | 0.000 | -1.200 | -0.007 |
C6 | 0.000 | 0.000 | -0.720 |
Cl7 | 0.000 | 2.698 | -0.881 |
Cl8 | 0.000 | -2.698 | -0.881 |
H9 | 0.000 | 0.000 | 3.165 |
H10 | 0.000 | 2.162 | 1.921 |
H11 | 0.000 | -2.162 | 1.921 |
H12 | 0.000 | 0.000 | -1.805 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3974 | 1.3974 | 2.4059 | 2.4059 | 2.7992 | 4.0050 | 4.0050 | 1.0861 | 2.1675 | 2.1675 | 3.8833 | C2 | 1.3974 | 2.4323 | 1.3970 | 2.7910 | 2.4361 | 2.7121 | 4.5256 | 2.1512 | 1.0845 | 3.4195 | 3.4186 | C3 | 1.3974 | 2.4323 | 2.7910 | 1.3970 | 2.4361 | 4.5256 | 2.7121 | 2.1512 | 3.4195 | 1.0845 | 3.4186 | C4 | 2.4059 | 1.3970 | 2.7910 | 2.4002 | 1.3964 | 1.7346 | 3.9951 | 3.3908 | 2.1545 | 3.8755 | 2.1618 | C5 | 2.4059 | 2.7910 | 1.3970 | 2.4002 | 1.3964 | 3.9951 | 1.7346 | 3.3908 | 3.8755 | 2.1545 | 2.1618 | C6 | 2.7992 | 2.4361 | 2.4361 | 1.3964 | 1.3964 | 2.7029 | 2.7029 | 3.8852 | 3.4136 | 3.4136 | 1.0841 | Cl7 | 4.0050 | 2.7121 | 4.5256 | 1.7346 | 3.9951 | 2.7029 | 5.3962 | 4.8630 | 2.8533 | 5.6100 | 2.8518 | Cl8 | 4.0050 | 4.5256 | 2.7121 | 3.9951 | 1.7346 | 2.7029 | 5.3962 | 4.8630 | 5.6100 | 2.8533 | 2.8518 | H9 | 1.0861 | 2.1512 | 2.1512 | 3.3908 | 3.3908 | 3.8852 | 4.8630 | 4.8630 | 2.4939 | 2.4939 | 4.9694 | H10 | 2.1675 | 1.0845 | 3.4195 | 2.1545 | 3.8755 | 3.4136 | 2.8533 | 5.6100 | 2.4939 | 4.3236 | 4.3077 | H11 | 2.1675 | 3.4195 | 1.0845 | 3.8755 | 2.1545 | 3.4136 | 5.6100 | 2.8533 | 2.4939 | 4.3236 | 4.3077 | H12 | 3.8833 | 3.4186 | 3.4186 | 2.1618 | 2.1618 | 1.0841 | 2.8518 | 2.8518 | 4.9694 | 4.3077 | 4.3077 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 118.851 | C1 | C2 | H10 | 121.176 | |
C1 | C3 | C5 | 118.851 | C1 | C3 | H11 | 121.176 | |
C2 | C1 | C3 | 120.982 | C2 | C1 | H9 | 119.509 | |
C2 | C4 | C6 | 121.406 | C2 | C4 | Cl7 | 119.619 | |
C3 | C1 | H9 | 119.509 | C3 | C5 | C6 | 121.406 | |
C3 | C5 | Cl8 | 119.619 | C4 | C2 | H10 | 119.973 | |
C4 | C6 | C5 | 118.504 | C4 | C6 | H12 | 120.748 | |
C5 | C3 | H11 | 119.973 | C5 | C6 | H12 | 120.748 | |
C6 | C4 | Cl7 | 118.975 | C6 | C5 | Cl8 | 118.975 |