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 | -257.554429 |
Energy at 298.15K | -257.560036 |
HF Energy | -256.744981 |
Nuclear repulsion energy | 165.791563 |
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' | 3662 | 3450 | 114.60 | |||
2 | A' | 3351 | 3158 | 2.50 | |||
3 | A' | 1507 | 1420 | 8.01 | |||
4 | A' | 1495 | 1409 | 28.47 | |||
5 | A' | 1280 | 1206 | 2.19 | |||
6 | A' | 1207 | 1138 | 1.69 | |||
7 | A' | 1160 | 1093 | 16.82 | |||
8 | A' | 1121 | 1056 | 10.51 | |||
9 | A' | 1097 | 1034 | 31.19 | |||
10 | A' | 1014 | 956 | 3.64 | |||
11 | A' | 972 | 916 | 2.83 | |||
12 | A" | 816 | 769 | 30.76 | |||
13 | A" | 738 | 695 | 16.03 | |||
14 | A" | 700 | 660 | 17.51 | |||
15 | A" | 613 | 577 | 73.11 |
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 | 109.500 | C1 | N2 | H7 | 130.750 | |
C1 | N5 | N4 | 105.995 | N2 | C1 | N5 | 108.221 | |
N2 | C1 | H6 | 124.977 | N2 | N3 | N4 | 105.339 | |
N3 | N2 | H7 | 119.750 | N3 | N4 | N5 | 110.945 | |
N5 | C1 | H6 | 126.802 |
Electronic state