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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1149.994741 |
Energy at 298.15K | -1149.999051 |
HF Energy | -1148.648931 |
Nuclear repulsion energy | 453.691043 |
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 | 3260 | 3044 | 0.88 | |||
2 | A1 | 3255 | 3039 | 1.42 | |||
3 | A1 | 3225 | 3012 | 3.73 | |||
4 | A1 | 1662 | 1552 | 21.94 | |||
5 | A1 | 1469 | 1372 | 14.01 | |||
6 | A1 | 1174 | 1097 | 20.50 | |||
7 | A1 | 1116 | 1042 | 9.77 | |||
8 | A1 | 1028 | 960 | 3.22 | |||
9 | A1 | 684 | 638 | 1.46 | |||
10 | A1 | 410 | 382 | 2.22 | |||
11 | A1 | 198 | 185 | 0.40 | |||
12 | A2 | 931 | 869 | 0.00 | |||
13 | A2 | 553 | 516 | 0.00 | |||
14 | A2 | 208 | 195 | 0.00 | |||
15 | B1 | 999 | 932 | 0.02 | |||
16 | B1 | 907 | 847 | 12.17 | |||
17 | B1 | 808 | 754 | 45.22 | |||
18 | B1 | 692 | 646 | 12.23 | |||
19 | B1 | 449 | 419 | 3.75 | |||
20 | B1 | 172 | 160 | 0.08 | |||
21 | B2 | 3250 | 3034 | 0.37 | |||
22 | B2 | 1666 | 1556 | 66.65 | |||
23 | B2 | 1526 | 1425 | 58.89 | |||
24 | B2 | 1335 | 1246 | 1.97 | |||
25 | B2 | 1277 | 1192 | 1.12 | |||
26 | B2 | 1193 | 1114 | 0.63 | |||
27 | B2 | 1126 | 1051 | 18.99 | |||
28 | B2 | 815 | 761 | 65.98 | |||
29 | B2 | 438 | 409 | 2.37 | |||
30 | B2 | 370 | 346 | 0.19 |
A | B | C |
---|---|---|
0.09479 | 0.02876 | 0.02206 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 2.070 |
C2 | 0.000 | 1.209 | 1.384 |
C3 | 0.000 | -1.209 | 1.384 |
C4 | 0.000 | 1.193 | -0.004 |
C5 | 0.000 | -1.193 | -0.004 |
C6 | 0.000 | 0.000 | -0.715 |
Cl7 | 0.000 | 2.694 | -0.879 |
Cl8 | 0.000 | -2.694 | -0.879 |
H9 | 0.000 | 0.000 | 3.150 |
H10 | 0.000 | 2.149 | 1.913 |
H11 | 0.000 | -2.149 | 1.913 |
H12 | 0.000 | 0.000 | -1.793 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3899 | 1.3899 | 2.3924 | 2.3924 | 2.7850 | 3.9942 | 3.9942 | 1.0802 | 2.1552 | 2.1552 | 3.8630 | C2 | 1.3899 | 2.4180 | 1.3884 | 2.7739 | 2.4225 | 2.7068 | 4.5117 | 2.1401 | 1.0787 | 3.3997 | 3.3995 | C3 | 1.3899 | 2.4180 | 2.7739 | 1.3884 | 2.4225 | 4.5117 | 2.7068 | 2.1401 | 3.3997 | 1.0787 | 3.3995 | C4 | 2.3924 | 1.3884 | 2.7739 | 2.3852 | 1.3885 | 1.7378 | 3.9840 | 3.3721 | 2.1422 | 3.8526 | 2.1500 | C5 | 2.3924 | 2.7739 | 1.3884 | 2.3852 | 1.3885 | 3.9840 | 1.7378 | 3.3721 | 3.8526 | 2.1422 | 2.1500 | C6 | 2.7850 | 2.4225 | 2.4225 | 1.3885 | 1.3885 | 2.6991 | 2.6991 | 3.8652 | 3.3948 | 3.3948 | 1.0779 | Cl7 | 3.9942 | 2.7068 | 4.5117 | 1.7378 | 3.9840 | 2.6991 | 5.3883 | 4.8467 | 2.8440 | 5.5903 | 2.8451 | Cl8 | 3.9942 | 4.5117 | 2.7068 | 3.9840 | 1.7378 | 2.6991 | 5.3883 | 4.8467 | 5.5903 | 2.8440 | 2.8451 | H9 | 1.0802 | 2.1401 | 2.1401 | 3.3721 | 3.3721 | 3.8652 | 4.8467 | 4.8467 | 2.4802 | 2.4802 | 4.9432 | H10 | 2.1552 | 1.0787 | 3.3997 | 2.1422 | 3.8526 | 3.3948 | 2.8440 | 5.5903 | 2.4802 | 4.2988 | 4.2838 | H11 | 2.1552 | 3.3997 | 1.0787 | 3.8526 | 2.1422 | 3.3948 | 5.5903 | 2.8440 | 2.4802 | 4.2988 | 4.2838 | H12 | 3.8630 | 3.3995 | 3.3995 | 2.1500 | 2.1500 | 1.0779 | 2.8451 | 2.8451 | 4.9432 | 4.2838 | 4.2838 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 118.885 | C1 | C2 | H10 | 121.110 | |
C1 | C3 | C5 | 118.885 | C1 | C3 | H11 | 121.110 | |
C2 | C1 | C3 | 120.877 | C2 | C1 | H9 | 119.562 | |
C2 | C4 | C6 | 121.481 | C2 | C4 | Cl7 | 119.545 | |
C3 | C1 | H9 | 119.562 | C3 | C5 | C6 | 121.481 | |
C3 | C5 | Cl8 | 119.545 | C4 | C2 | H10 | 120.005 | |
C4 | C6 | C5 | 118.392 | C4 | C6 | H12 | 120.804 | |
C5 | C3 | H11 | 120.005 | C5 | C6 | H12 | 120.804 | |
C6 | C4 | Cl7 | 118.974 | C6 | C5 | Cl8 | 118.974 |