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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -316.618241 |
Energy at 298.15K | |
HF Energy | -315.446989 |
Nuclear repulsion energy | 212.256213 |
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 | 3089 | 2939 | 12.51 | 81.84 | 0.11 | 0.20 |
2 | A1 | 2195 | 2088 | 1.48 | 77.64 | 0.04 | 0.08 |
3 | A1 | 840 | 799 | 6.36 | 7.02 | 0.08 | 0.14 |
4 | A1 | 567 | 539 | 0.11 | 3.80 | 0.00 | 0.00 |
5 | A1 | 160 | 152 | 22.15 | 2.10 | 0.70 | 0.83 |
6 | A2 | 344 | 327 | 0.00 | 0.00 | 0.75 | 0.86 |
7 | E | 2201 | 2095 | 14.77 | 18.36 | 0.75 | 0.86 |
7 | E | 2201 | 2095 | 14.77 | 18.36 | 0.75 | 0.86 |
8 | E | 1296 | 1234 | 2.50 | 2.37 | 0.75 | 0.86 |
8 | E | 1296 | 1234 | 2.50 | 2.37 | 0.75 | 0.86 |
9 | E | 1038 | 988 | 13.34 | 1.38 | 0.75 | 0.86 |
9 | E | 1038 | 988 | 13.34 | 1.38 | 0.75 | 0.86 |
10 | E | 565 | 538 | 0.00 | 1.54 | 0.75 | 0.86 |
10 | E | 565 | 538 | 0.00 | 1.54 | 0.75 | 0.86 |
11 | E | 338 | 321 | 0.22 | 2.14 | 0.75 | 0.86 |
11 | E | 338 | 321 | 0.22 | 2.14 | 0.75 | 0.86 |
12 | E | 128 | 122 | 7.16 | 3.97 | 0.75 | 0.86 |
12 | E | 128 | 122 | 7.16 | 3.97 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.09507 | 0.09507 | 0.05015 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.519 |
H2 | 0.000 | 0.000 | 1.612 |
C3 | 0.000 | 1.397 | 0.063 |
C4 | 1.210 | -0.699 | 0.063 |
C5 | -1.210 | -0.699 | 0.063 |
N6 | 0.000 | 2.516 | -0.279 |
N7 | 2.179 | -1.258 | -0.279 |
N8 | -2.179 | -1.258 | -0.279 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0939 | 1.4696 | 1.4696 | 1.4696 | 2.6392 | 2.6392 | 2.6392 | H2 | 1.0939 | 2.0864 | 2.0864 | 2.0864 | 3.1475 | 3.1475 | 3.1475 | C3 | 1.4696 | 2.0864 | 2.4200 | 2.4200 | 1.1697 | 3.4516 | 3.4516 | C4 | 1.4696 | 2.0864 | 2.4200 | 2.4200 | 3.4516 | 1.1697 | 3.4516 | C5 | 1.4696 | 2.0864 | 2.4200 | 2.4200 | 3.4516 | 3.4516 | 1.1697 | N6 | 2.6392 | 3.1475 | 1.1697 | 3.4516 | 3.4516 | 4.3575 | 4.3575 | N7 | 2.6392 | 3.1475 | 3.4516 | 1.1697 | 3.4516 | 4.3575 | 4.3575 | N8 | 2.6392 | 3.1475 | 3.4516 | 3.4516 | 1.1697 | 4.3575 | 4.3575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.940 | C1 | C4 | N7 | 178.940 | |
C1 | C5 | N8 | 178.940 | H2 | C1 | C3 | 108.057 | |
H2 | C1 | C4 | 108.057 | H2 | C1 | C5 | 108.057 | |
C3 | C1 | C4 | 110.847 | C3 | C1 | C5 | 110.847 | |
C4 | C1 | C5 | 110.847 |