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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -257.875523 |
Energy at 298.15K | -257.871093 |
HF Energy | -256.754076 |
Nuclear repulsion energy | 169.830849 |
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' | 3925 | 3698 | 139.19 | |||
2 | A' | 3496 | 3294 | 0.29 | |||
3 | A' | 1722 | 1622 | 25.51 | |||
4 | A' | 1629 | 1535 | 11.45 | |||
5 | A' | 1549 | 1459 | 37.84 | |||
6 | A' | 1429 | 1347 | 1.11 | |||
7 | A' | 1262 | 1189 | 18.66 | |||
8 | A' | 1203 | 1134 | 35.67 | |||
9 | A' | 1182 | 1114 | 23.96 | |||
10 | A' | 1115 | 1050 | 1.66 | |||
11 | A' | 1093 | 1030 | 1.96 | |||
12 | A" | 1011 | 952 | 9.29 | |||
13 | A" | 815 | 768 | 8.77 | |||
14 | A" | 753 | 709 | 6.98 | |||
15 | A" | 623 | 587 | 131.33 |
A | B | C |
---|---|---|
0.34790 | 0.34094 | 0.17219 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.071 | 0.239 | 0.000 |
N2 | 0.000 | 1.055 | 0.000 |
N3 | -1.127 | 0.317 | 0.000 |
N4 | -0.721 | -0.940 | 0.000 |
N5 | 0.639 | -1.013 | 0.000 |
H6 | 2.099 | 0.568 | 0.000 |
H7 | -0.061 | 2.067 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3466 | 2.1996 | 2.1458 | 1.3250 | 1.0792 | 2.1505 | N2 | 1.3466 | 1.3468 | 2.1215 | 2.1644 | 2.1550 | 1.0141 | N3 | 2.1996 | 1.3468 | 1.3212 | 2.2105 | 3.2358 | 2.0489 | N4 | 2.1458 | 2.1215 | 1.3212 | 1.3618 | 3.1984 | 3.0790 | N5 | 1.3250 | 2.1644 | 2.2105 | 1.3618 | 2.1526 | 3.1589 | H6 | 1.0792 | 2.1550 | 3.2358 | 3.1984 | 2.1526 | 2.6297 | H7 | 2.1505 | 1.0141 | 2.0489 | 3.0790 | 3.1589 | 2.6297 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.008 | C1 | N2 | H7 | 131.229 | |
C1 | N5 | N4 | 105.759 | N2 | C1 | N5 | 108.177 | |
N2 | C1 | H6 | 125.025 | N2 | N3 | N4 | 106.684 | |
N3 | N2 | H7 | 120.763 | N3 | N4 | N5 | 111.372 | |
N5 | C1 | H6 | 126.798 |