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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | no |
hartrees | |
---|---|
Energy at 0K | -55.871353 |
Energy at 298.15K | -55.876731 |
HF Energy | -55.871353 |
Nuclear repulsion energy | 11.840024 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3582 | 3419 | 0.05 | |||
2 | A' | 3538 | 3377 | 32.08 | |||
3 | A' | 3432 | 3276 | 0.92 | |||
4 | A' | 3386 | 3232 | 88.77 | |||
5 | A' | 1804 | 1722 | 8.94 | |||
6 | A' | 1796 | 1714 | 16.62 | |||
7 | A' | 1041 | 993 | 271.73 | |||
8 | A' | 1019 | 973 | 274.67 | |||
9 | A' | 421 | 402 | 75.80 | |||
10 | A' | 152 | 145 | 87.36 | |||
11 | A' | 131 | 125 | 8.38 | |||
12 | A" | 3583 | 3420 | 0.21 | |||
13 | A" | 3573 | 3411 | 6.25 | |||
14 | A" | 1837 | 1753 | 22.11 | |||
15 | A" | 1798 | 1716 | 14.65 | |||
16 | A" | 319 | 304 | 74.97 | |||
17 | A" | 152 | 145 | 47.88 | |||
18 | A" | 9 | 9 | 23.85 |
A | B | C |
---|---|---|
3.77102 | 0.17205 | 0.17010 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.026 | 0.683 | 0.000 |
N2 | -0.034 | 1.707 | 0.000 |
N3 | -0.034 | -1.584 | 0.000 |
H4 | 0.419 | 2.087 | 0.832 |
H5 | 0.419 | 2.087 | -0.832 |
H6 | -1.053 | -1.630 | 0.000 |
H7 | 0.331 | -2.044 | -0.834 |
H8 | 0.331 | -2.044 | 0.834 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0254 | 2.2679 | 1.6786 | 1.6786 | 2.5527 | 2.8685 | 2.8685 | N2 | 1.0254 | 3.2908 | 1.0204 | 1.0204 | 3.4891 | 3.8601 | 3.8601 | N3 | 2.2679 | 3.2908 | 3.7915 | 3.7915 | 1.0207 | 1.0205 | 1.0205 | H4 | 1.6786 | 1.0204 | 3.7915 | 1.6633 | 4.0838 | 4.4557 | 4.1326 | H5 | 1.6786 | 1.0204 | 3.7915 | 1.6633 | 4.0838 | 4.1326 | 4.4557 | H6 | 2.5527 | 3.4891 | 1.0207 | 4.0838 | 4.0838 | 1.6691 | 1.6691 | H7 | 2.8685 | 3.8601 | 1.0205 | 4.4557 | 4.1326 | 1.6691 | 1.6687 | H8 | 2.8685 | 3.8601 | 1.0205 | 4.1326 | 4.4557 | 1.6691 | 1.6687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 110.266 | H1 | N2 | H5 | 110.266 | |
H1 | H3 | N6 | 94.097 | H1 | H3 | H7 | 116.195 | |
H1 | H3 | H8 | 116.195 | N2 | H1 | H3 | 175.132 | |
H4 | N2 | H5 | 109.171 | N6 | H3 | H7 | 109.708 | |
N6 | H3 | H8 | 109.708 | H7 | H3 | H8 | 109.689 |