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 | -1656.724312 |
Energy at 298.15K | -1656.726912 |
HF Energy | -1655.466344 |
Nuclear repulsion energy | 636.790439 |
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' | 1298 | 1237 | 0.00 | |||
2 | A1' | 991 | 944 | 0.00 | |||
3 | A1' | 407 | 387 | 0.00 | |||
4 | A2' | 1281 | 1220 | 0.00 | |||
5 | A2' | 498 | 474 | 0.00 | |||
6 | A2" | 799 | 761 | 10.31 | |||
7 | A2" | 142 | 135 | 0.07 | |||
8 | E' | 1568 | 1493 | 463.15 | |||
8 | E' | 1568 | 1493 | 463.15 | |||
9 | E' | 1313 | 1251 | 297.11 | |||
9 | E' | 1313 | 1251 | 297.11 | |||
10 | E' | 867 | 826 | 164.72 | |||
10 | E' | 867 | 826 | 164.72 | |||
11 | E' | 469 | 447 | 0.83 | |||
11 | E' | 469 | 447 | 0.83 | |||
12 | E' | 209 | 200 | 0.05 | |||
12 | E' | 209 | 200 | 0.05 | |||
13 | E" | 648 | 618 | 0.00 | |||
13 | E" | 648 | 618 | 0.00 | |||
14 | E" | 168 | 160 | 0.00 | |||
14 | E" | 168 | 160 | 0.00 |
A | B | C |
---|---|---|
0.03088 | 0.03088 | 0.01544 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.287 | 0.000 |
C2 | 1.115 | -0.644 | 0.000 |
C3 | -1.115 | -0.644 | 0.000 |
N4 | 0.000 | -1.386 | 0.000 |
N5 | -1.201 | 0.693 | 0.000 |
N6 | 1.201 | 0.693 | 0.000 |
Cl7 | 0.000 | 3.012 | 0.000 |
Cl8 | 2.608 | -1.506 | 0.000 |
Cl9 | -2.608 | -1.506 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | Cl7 | Cl8 | Cl9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 2.2292 | 2.2292 | 2.6733 | 1.3394 | 1.3394 | 1.7247 | 3.8214 | 3.8214 | C2 | 2.2292 | 2.2292 | 1.3394 | 2.6733 | 1.3394 | 3.8214 | 1.7247 | 3.8214 | C3 | 2.2292 | 2.2292 | 1.3394 | 1.3394 | 2.6733 | 3.8214 | 3.8214 | 1.7247 | N4 | 2.6733 | 1.3394 | 1.3394 | 2.4011 | 2.4011 | 4.3980 | 2.6110 | 2.6110 | N5 | 1.3394 | 2.6733 | 1.3394 | 2.4011 | 2.4011 | 2.6110 | 4.3980 | 2.6110 | N6 | 1.3394 | 1.3394 | 2.6733 | 2.4011 | 2.4011 | 2.6110 | 2.6110 | 4.3980 | Cl7 | 1.7247 | 3.8214 | 3.8214 | 4.3980 | 2.6110 | 2.6110 | 5.2164 | 5.2164 | Cl8 | 3.8214 | 1.7247 | 3.8214 | 2.6110 | 4.3980 | 2.6110 | 5.2164 | 5.2164 | Cl9 | 3.8214 | 3.8214 | 1.7247 | 2.6110 | 2.6110 | 4.3980 | 5.2164 | 5.2164 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N5 | C3 | 112.641 | C1 | N6 | C2 | 112.641 | |
C2 | N4 | C3 | 112.641 | N4 | C2 | N5 | 63.679 | |
N4 | C2 | N6 | 127.359 | N4 | C2 | Cl8 | 116.321 | |
N4 | C3 | Cl9 | 116.321 | N5 | C1 | N6 | 127.359 | |
N5 | C1 | Cl7 | 116.321 | N5 | C3 | Cl9 | 116.321 | |
N6 | C1 | Cl7 | 116.321 | N6 | C2 | Cl8 | 116.321 |