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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -1656.651820 |
Energy at 298.15K | -1656.654489 |
HF Energy | -1655.383008 |
Nuclear repulsion energy | 639.634947 |
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' | 1339 | 1267 | 0.00 | |||
2 | A1' | 1026 | 972 | 0.00 | |||
3 | A1' | 415 | 392 | 0.00 | |||
4 | A2' | 1150 | 1088 | 0.00 | |||
5 | A2' | 512 | 484 | 0.00 | |||
6 | A2" | 822 | 778 | 19.64 | |||
7 | A2" | 145 | 137 | 0.11 | |||
8 | E' | 1631 | 1544 | 541.42 | |||
8 | E' | 1631 | 1544 | 541.42 | |||
9 | E' | 1366 | 1293 | 289.21 | |||
9 | E' | 1366 | 1293 | 289.21 | |||
10 | E' | 893 | 846 | 146.23 | |||
10 | E' | 893 | 846 | 146.23 | |||
11 | E' | 480 | 454 | 0.28 | |||
11 | E' | 480 | 454 | 0.28 | |||
12 | E' | 213 | 202 | 0.09 | |||
12 | E' | 213 | 202 | 0.09 | |||
13 | E" | 663 | 627 | 0.00 | |||
13 | E" | 663 | 627 | 0.00 | |||
14 | E" | 177 | 168 | 0.00 | |||
14 | E" | 177 | 168 | 0.00 |
A | B | C |
---|---|---|
0.03111 | 0.03111 | 0.01556 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.283 | 0.000 |
C2 | 1.111 | -0.642 | 0.000 |
C3 | -1.111 | -0.642 | 0.000 |
N4 | 0.000 | -1.372 | 0.000 |
N5 | -1.189 | 0.686 | 0.000 |
N6 | 1.189 | 0.686 | 0.000 |
Cl7 | 0.000 | 3.002 | 0.000 |
Cl8 | 2.600 | -1.501 | 0.000 |
Cl9 | -2.600 | -1.501 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | Cl7 | Cl8 | Cl9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.2228 | 2.2228 | 2.6557 | 1.3301 | 1.3301 | 1.7185 | 3.8092 | 3.8092 | C2 | 2.2228 | 2.2228 | 1.3301 | 2.6557 | 1.3301 | 3.8092 | 1.7185 | 3.8092 | C3 | 2.2228 | 2.2228 | 1.3301 | 1.3301 | 2.6557 | 3.8092 | 3.8092 | 1.7185 | N4 | 2.6557 | 1.3301 | 1.3301 | 2.3771 | 2.3771 | 4.3742 | 2.6029 | 2.6029 | N5 | 1.3301 | 2.6557 | 1.3301 | 2.3771 | 2.3771 | 2.6029 | 4.3742 | 2.6029 | N6 | 1.3301 | 1.3301 | 2.6557 | 2.3771 | 2.3771 | 2.6029 | 2.6029 | 4.3742 | Cl7 | 1.7185 | 3.8092 | 3.8092 | 4.3742 | 2.6029 | 2.6029 | 5.1994 | 5.1994 | Cl8 | 3.8092 | 1.7185 | 3.8092 | 2.6029 | 4.3742 | 2.6029 | 5.1994 | 5.1994 | Cl9 | 3.8092 | 3.8092 | 1.7185 | 2.6029 | 2.6029 | 4.3742 | 5.1994 | 5.1994 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N5 | C3 | 113.351 | C1 | N6 | C2 | 113.351 | |
C2 | N4 | C3 | 113.351 | N4 | C2 | N5 | 63.325 | |
N4 | C2 | N6 | 126.649 | N4 | C2 | Cl8 | 116.675 | |
N4 | C3 | Cl9 | 116.675 | N5 | C1 | N6 | 126.649 | |
N5 | C1 | Cl7 | 116.675 | N5 | C3 | Cl9 | 116.676 | |
N6 | C1 | Cl7 | 116.675 | N6 | C2 | Cl8 | 116.676 |