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 | -316.673798 |
Energy at 298.15K | |
HF Energy | -315.440738 |
Nuclear repulsion energy | 212.077729 |
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 | 3064 | 2907 | ||||
2 | A1 | 2296 | 2178 | ||||
3 | A1 | 832 | 789 | ||||
4 | A1 | 563 | 534 | ||||
5 | A1 | 160 | 152 | ||||
6 | A2 | 335 | 318 | ||||
7 | E | 2295 | 2177 | ||||
7 | E | 2295 | 2177 | ||||
8 | E | 1296 | 1229 | ||||
8 | E | 1296 | 1229 | ||||
9 | E | 1027 | 974 | ||||
9 | E | 1027 | 974 | ||||
10 | E | 563 | 534 | ||||
10 | E | 562 | 533 | ||||
11 | E | 334 | 317 | ||||
11 | E | 334 | 317 | ||||
12 | E | 127 | 121 | ||||
12 | E | 127 | 121 |
A | B | C |
---|---|---|
0.09469 | 0.09469 | 0.04988 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.514 |
H2 | 0.000 | 0.000 | 1.609 |
C3 | 0.000 | 1.407 | 0.060 |
C4 | 1.218 | -0.703 | 0.060 |
C5 | -1.218 | -0.703 | 0.060 |
N6 | 0.000 | 2.520 | -0.274 |
N7 | 2.182 | -1.260 | -0.274 |
N8 | -2.182 | -1.260 | -0.274 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0948 | 1.4785 | 1.4785 | 1.4785 | 2.6402 | 2.6402 | 2.6402 | H2 | 1.0948 | 2.0926 | 2.0926 | 2.0926 | 3.1456 | 3.1456 | 3.1456 | C3 | 1.4785 | 2.0926 | 2.4370 | 2.4370 | 1.1618 | 3.4620 | 3.4620 | C4 | 1.4785 | 2.0926 | 2.4370 | 2.4370 | 3.4620 | 1.1618 | 3.4620 | C5 | 1.4785 | 2.0926 | 2.4370 | 2.4370 | 3.4620 | 3.4620 | 1.1618 | N6 | 2.6402 | 3.1456 | 1.1618 | 3.4620 | 3.4620 | 4.3643 | 4.3643 | N7 | 2.6402 | 3.1456 | 3.4620 | 1.1618 | 3.4620 | 4.3643 | 4.3643 | N8 | 2.6402 | 3.1456 | 3.4620 | 3.4620 | 1.1618 | 4.3643 | 4.3643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.817 | C1 | C4 | N7 | 178.817 | |
C1 | C5 | N8 | 178.817 | H2 | C1 | C3 | 107.893 | |
H2 | C1 | C4 | 107.893 | H2 | C1 | C5 | 107.893 | |
C3 | C1 | C4 | 111.002 | C3 | C1 | C5 | 111.002 | |
C4 | C1 | C5 | 111.002 |