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 | -258.191438 |
Energy at 298.15K | -258.197066 |
HF Energy | -257.843766 |
Nuclear repulsion energy | 167.041991 |
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' | 3664 | 3516 | 99.04 | |||
2 | A' | 3305 | 3171 | 2.28 | |||
3 | A' | 1496 | 1435 | 17.17 | |||
4 | A' | 1456 | 1397 | 10.13 | |||
5 | A' | 1264 | 1213 | 0.71 | |||
6 | A' | 1252 | 1201 | 12.18 | |||
7 | A' | 1146 | 1100 | 15.36 | |||
8 | A' | 1062 | 1019 | 28.75 | |||
9 | A' | 1040 | 998 | 13.61 | |||
10 | A' | 1010 | 969 | 0.09 | |||
11 | A' | 959 | 920 | 4.95 | |||
12 | A" | 875 | 840 | 16.78 | |||
13 | A" | 742 | 711 | 8.80 | |||
14 | A" | 695 | 667 | 7.26 | |||
15 | A" | 602 | 577 | 78.52 |
A | B | C |
---|---|---|
0.35230 | 0.34666 | 0.17473 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.065 | 0.236 | 0.000 |
N2 | 0.000 | 1.052 | 0.000 |
N3 | -1.118 | 0.302 | 0.000 |
N4 | -0.722 | -0.926 | 0.000 |
N5 | 0.638 | -1.004 | 0.000 |
H6 | 2.087 | 0.562 | 0.000 |
H7 | -0.061 | 2.055 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3410 | 2.1837 | 2.1311 | 1.3120 | 1.0728 | 2.1387 | N2 | 1.3410 | 1.3461 | 2.1055 | 2.1527 | 2.1434 | 1.0049 | N3 | 2.1837 | 1.3461 | 1.2908 | 2.1886 | 3.2153 | 2.0468 | N4 | 2.1311 | 2.1055 | 1.2908 | 1.3615 | 3.1782 | 3.0534 | N5 | 1.3120 | 2.1527 | 2.1886 | 1.3615 | 2.1338 | 3.1379 | H6 | 1.0728 | 2.1434 | 3.2153 | 3.1782 | 2.1338 | 2.6155 | H7 | 2.1387 | 1.0049 | 2.0468 | 3.0534 | 3.1379 | 2.6155 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.707 | C1 | N2 | H7 | 130.935 | |
C1 | N5 | N4 | 105.700 | N2 | C1 | N5 | 108.466 | |
N2 | C1 | H6 | 124.868 | N2 | N3 | N4 | 105.948 | |
N3 | N2 | H7 | 120.358 | N3 | N4 | N5 | 111.178 | |
N5 | C1 | H6 | 126.666 |