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 | -257.560430 |
Energy at 298.15K | -257.566043 |
HF Energy | -256.754645 |
Nuclear repulsion energy | 166.326352 |
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' | 3761 | 3540 | 107.10 | |||
2 | A' | 3368 | 3170 | 0.62 | |||
3 | A' | 1557 | 1466 | 21.00 | |||
4 | A' | 1512 | 1424 | 14.58 | |||
5 | A' | 1346 | 1267 | 18.06 | |||
6 | A' | 1304 | 1228 | 0.50 | |||
7 | A' | 1175 | 1106 | 14.54 | |||
8 | A' | 1088 | 1025 | 28.56 | |||
9 | A' | 1072 | 1009 | 17.37 | |||
10 | A' | 1020 | 960 | 0.39 | |||
11 | A' | 981 | 923 | 2.28 | |||
12 | A" | 877 | 826 | 17.24 | |||
13 | A" | 737 | 694 | 10.54 | |||
14 | A" | 692 | 652 | 10.42 | |||
15 | A" | 564 | 531 | 96.71 |
A | B | C |
---|---|---|
0.34977 | 0.34304 | 0.17319 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.068 | 0.236 | 0.000 |
N2 | 0.000 | 1.057 | 0.000 |
N3 | -1.124 | 0.301 | 0.000 |
N4 | -0.726 | -0.927 | 0.000 |
N5 | 0.644 | -1.009 | 0.000 |
H6 | 2.092 | 0.564 | 0.000 |
H7 | -0.059 | 2.061 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3477 | 2.1933 | 2.1388 | 1.3152 | 1.0750 | 2.1454 | N2 | 1.3477 | 1.3546 | 2.1137 | 2.1643 | 2.1494 | 1.0055 | N3 | 2.1933 | 1.3546 | 1.2916 | 2.2005 | 3.2268 | 2.0569 | N4 | 2.1388 | 2.1137 | 1.2916 | 1.3727 | 3.1888 | 3.0623 | N5 | 1.3152 | 2.1643 | 2.2005 | 1.3727 | 2.1381 | 3.1495 | H6 | 1.0750 | 2.1494 | 3.2268 | 3.1888 | 2.1381 | 2.6208 | H7 | 2.1454 | 1.0055 | 2.0569 | 3.0623 | 3.1495 | 2.6208 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.514 | C1 | N2 | H7 | 130.924 | |
C1 | N5 | N4 | 105.432 | N2 | C1 | N5 | 108.728 | |
N2 | C1 | H6 | 124.665 | N2 | N3 | N4 | 105.999 | |
N3 | N2 | H7 | 120.562 | N3 | N4 | N5 | 111.327 | |
N5 | C1 | H6 | 126.607 |