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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -186.421839 |
Energy at 298.15K | |
HF Energy | -185.806526 |
Nuclear repulsion energy | 92.311130 |
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' | 3253 | 3104 | 6.23 | |||
2 | A' | 3131 | 2988 | 13.67 | |||
3 | A' | 2332 | 2226 | 21.23 | |||
4 | A' | 1719 | 1640 | 21.63 | |||
5 | A' | 1539 | 1468 | 14.06 | |||
6 | A' | 1267 | 1209 | 7.22 | |||
7 | A' | 942 | 899 | 5.68 | |||
8 | A' | 637 | 608 | 1.98 | |||
9 | A' | 257 | 245 | 6.12 | |||
10 | A" | 1107 | 1057 | 16.84 | |||
11 | A" | 778 | 742 | 0.64 | |||
12 | A" | 362 | 346 | 10.13 |
A | B | C |
---|---|---|
2.04851 | 0.18299 | 0.16798 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.082 | -1.535 | 0.000 |
N2 | -0.647 | -0.487 | 0.000 |
C3 | 0.000 | 0.709 | 0.000 |
N4 | 0.469 | 1.769 | 0.000 |
H5 | -0.417 | -2.497 | 0.000 |
H6 | 1.171 | -1.518 | 0.000 |
C1 | N2 | C3 | N4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2771 | 2.2459 | 3.3270 | 1.0834 | 1.0890 | N2 | 1.2771 | 1.3600 | 2.5172 | 2.0228 | 2.0904 | C3 | 2.2459 | 1.3600 | 1.1592 | 3.2328 | 2.5163 | N4 | 3.3270 | 2.5172 | 1.1592 | 4.3569 | 3.3614 | H5 | 1.0834 | 2.0228 | 3.2328 | 4.3569 | 1.8656 | H6 | 1.0890 | 2.0904 | 2.5163 | 3.3614 | 1.8656 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 116.749 | N2 | C1 | H5 | 117.715 | |
N2 | C1 | H6 | 123.927 | N2 | C3 | N4 | 175.451 | |
H5 | C1 | H6 | 118.358 |