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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -1656.966009 |
Energy at 298.15K | -1656.968742 |
HF Energy | -1655.424998 |
Nuclear repulsion energy | 641.899624 |
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' | 1337 | 1266 | 0.00 | |||
2 | A1' | 1025 | 971 | 0.00 | |||
3 | A1' | 415 | 393 | 0.00 | |||
4 | A2' | 1152 | 1091 | 0.00 | |||
5 | A2' | 508 | 481 | 0.00 | |||
6 | A2" | 845 | 801 | 17.56 | |||
7 | A2" | 146 | 139 | 0.14 | |||
8 | E' | 1623 | 1537 | 537.59 | |||
8 | E' | 1623 | 1537 | 537.59 | |||
9 | E' | 1354 | 1282 | 320.83 | |||
9 | E' | 1354 | 1282 | 320.83 | |||
10 | E' | 891 | 844 | 155.27 | |||
10 | E' | 891 | 844 | 155.27 | |||
11 | E' | 480 | 455 | 0.37 | |||
11 | E' | 480 | 455 | 0.37 | |||
12 | E' | 212 | 201 | 0.11 | |||
12 | E' | 212 | 201 | 0.11 | |||
13 | E" | 682 | 646 | 0.00 | |||
13 | E" | 682 | 646 | 0.00 | |||
14 | E" | 180 | 170 | 0.00 | |||
14 | E" | 180 | 170 | 0.00 |
A | B | C |
---|---|---|
0.03134 | 0.03134 | 0.01567 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.275 | 0.000 |
C2 | 1.104 | -0.638 | 0.000 |
C3 | -1.104 | -0.638 | 0.000 |
N4 | 0.000 | -1.369 | 0.000 |
N5 | -1.186 | 0.685 | 0.000 |
N6 | 1.186 | 0.685 | 0.000 |
Cl7 | 0.000 | 2.991 | 0.000 |
Cl8 | 2.590 | -1.495 | 0.000 |
Cl9 | -2.590 | -1.495 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | Cl7 | Cl8 | Cl9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.2090 | 2.2090 | 2.6447 | 1.3248 | 1.3248 | 1.7156 | 3.7929 | 3.7929 | C2 | 2.2090 | 2.2090 | 1.3248 | 2.6447 | 1.3248 | 3.7929 | 1.7156 | 3.7929 | C3 | 2.2090 | 2.2090 | 1.3248 | 1.3248 | 2.6447 | 3.7929 | 3.7929 | 1.7156 | N4 | 2.6447 | 1.3248 | 1.3248 | 2.3717 | 2.3717 | 4.3602 | 2.5933 | 2.5933 | N5 | 1.3248 | 2.6447 | 1.3248 | 2.3717 | 2.3717 | 2.5933 | 4.3602 | 2.5933 | N6 | 1.3248 | 1.3248 | 2.6447 | 2.3717 | 2.3717 | 2.5933 | 2.5933 | 4.3602 | Cl7 | 1.7156 | 3.7929 | 3.7929 | 4.3602 | 2.5933 | 2.5933 | 5.1804 | 5.1804 | Cl8 | 3.7929 | 1.7156 | 3.7929 | 2.5933 | 4.3602 | 2.5933 | 5.1804 | 5.1804 | Cl9 | 3.7929 | 3.7929 | 1.7156 | 2.5933 | 2.5933 | 4.3602 | 5.1804 | 5.1804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N5 | C3 | 112.957 | C1 | N6 | C2 | 112.957 | |
C2 | N4 | C3 | 112.957 | N4 | C2 | N5 | 63.522 | |
N4 | C2 | N6 | 127.043 | N4 | C2 | Cl8 | 116.478 | |
N4 | C3 | Cl9 | 116.478 | N5 | C1 | N6 | 127.043 | |
N5 | C1 | Cl7 | 116.478 | N5 | C3 | Cl9 | 116.478 | |
N6 | C1 | Cl7 | 116.478 | N6 | C2 | Cl8 | 116.478 |