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 | -316.402309 |
Energy at 298.15K | |
HF Energy | -315.363813 |
Nuclear repulsion energy | 210.134580 |
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 | 3079 | 2984 | 9.91 | 84.73 | 0.10 | 0.18 |
2 | A1 | 2157 | 2091 | 1.78 | 92.58 | 0.03 | 0.06 |
3 | A1 | 833 | 807 | 6.85 | 8.92 | 0.05 | 0.10 |
4 | A1 | 562 | 544 | 0.05 | 5.10 | 0.00 | 0.00 |
5 | A1 | 157 | 153 | 21.69 | 1.80 | 0.67 | 0.80 |
6 | A2 | 333 | 323 | 0.00 | 0.00 | 0.75 | 0.86 |
7 | E | 2166 | 2099 | 16.83 | 17.63 | 0.75 | 0.86 |
7 | E | 2166 | 2099 | 16.83 | 17.63 | 0.75 | 0.86 |
8 | E | 1270 | 1231 | 3.57 | 2.38 | 0.75 | 0.86 |
8 | E | 1270 | 1231 | 3.57 | 2.38 | 0.75 | 0.86 |
9 | E | 1032 | 1000 | 13.25 | 1.40 | 0.75 | 0.86 |
9 | E | 1032 | 1000 | 13.25 | 1.40 | 0.75 | 0.86 |
10 | E | 557 | 540 | 0.03 | 1.06 | 0.75 | 0.86 |
10 | E | 557 | 540 | 0.03 | 1.06 | 0.75 | 0.86 |
11 | E | 330 | 320 | 0.20 | 1.73 | 0.75 | 0.86 |
11 | E | 330 | 320 | 0.20 | 1.73 | 0.75 | 0.86 |
12 | E | 126 | 122 | 7.02 | 3.57 | 0.75 | 0.86 |
12 | E | 126 | 122 | 7.02 | 3.57 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.09328 | 0.09328 | 0.04922 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.525 |
H2 | 0.000 | 0.000 | 1.630 |
C3 | 0.000 | 1.407 | 0.065 |
C4 | 1.219 | -0.704 | 0.065 |
C5 | -1.219 | -0.704 | 0.065 |
N6 | 0.000 | 2.541 | -0.283 |
N7 | 2.200 | -1.270 | -0.283 |
N8 | -2.200 | -1.270 | -0.283 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1049 | 1.4806 | 1.4806 | 1.4806 | 2.6663 | 2.6663 | 2.6663 | H2 | 1.1049 | 2.1048 | 2.1048 | 2.1048 | 3.1806 | 3.1806 | 3.1806 | C3 | 1.4806 | 2.1048 | 2.4373 | 2.4373 | 1.1859 | 3.4832 | 3.4832 | C4 | 1.4806 | 2.1048 | 2.4373 | 2.4373 | 3.4832 | 1.1859 | 3.4832 | C5 | 1.4806 | 2.1048 | 2.4373 | 2.4373 | 3.4832 | 3.4832 | 1.1859 | N6 | 2.6663 | 3.1806 | 1.1859 | 3.4832 | 3.4832 | 4.4010 | 4.4010 | N7 | 2.6663 | 3.1806 | 3.4832 | 1.1859 | 3.4832 | 4.4010 | 4.4010 | N8 | 2.6663 | 3.1806 | 3.4832 | 3.4832 | 1.1859 | 4.4010 | 4.4010 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.937 | C1 | C4 | N7 | 178.937 | |
C1 | C5 | N8 | 178.937 | H2 | C1 | C3 | 108.117 | |
H2 | C1 | C4 | 108.117 | H2 | C1 | C5 | 108.117 | |
C3 | C1 | C4 | 110.791 | C3 | C1 | C5 | 110.791 | |
C4 | C1 | C5 | 110.791 |