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 | -257.661712 |
Energy at 298.15K | -257.667241 |
HF Energy | -256.787929 |
Nuclear repulsion energy | 164.782128 |
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' | 3653 | 3572 | ||||
2 | A' | 3290 | 3217 | ||||
3 | A' | 1482 | 1449 | ||||
4 | A' | 1452 | 1420 | ||||
5 | A' | 1254 | 1226 | ||||
6 | A' | 1240 | 1213 | ||||
7 | A' | 1127 | 1102 | ||||
8 | A' | 1043 | 1019 | ||||
9 | A' | 1022 | 999 | ||||
10 | A' | 986 | 965 | ||||
11 | A' | 932 | 912 | ||||
12 | A" | 831 | 813 | ||||
13 | A" | 710 | 695 | ||||
14 | A" | 672 | 657 | ||||
15 | A" | 535 | 523 |
A | B | C |
---|---|---|
0.34342 | 0.33667 | 0.17001 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.078 | 0.239 | 0.000 |
N2 | 0.000 | 1.066 | 0.000 |
N3 | -1.134 | 0.307 | 0.000 |
N4 | -0.732 | -0.937 | 0.000 |
N5 | 0.649 | -1.020 | 0.000 |
H6 | 2.114 | 0.572 | 0.000 |
H7 | -0.060 | 2.078 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3582 | 2.2127 | 2.1584 | 1.3304 | 1.0883 | 2.1626 | N2 | 1.3582 | 1.3641 | 2.1322 | 2.1847 | 2.1710 | 1.0142 | N3 | 2.2127 | 1.3641 | 1.3074 | 2.2230 | 3.2586 | 2.0709 | N4 | 2.1584 | 2.1322 | 1.3074 | 1.3838 | 3.2212 | 3.0889 | N5 | 1.3304 | 2.1847 | 2.2230 | 1.3838 | 2.1634 | 3.1786 | H6 | 1.0883 | 2.1710 | 3.2586 | 3.2212 | 2.1634 | 2.6451 | H7 | 2.1626 | 1.0142 | 2.0709 | 3.0889 | 3.1786 | 2.6451 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.736 | C1 | N2 | H7 | 130.887 | |
C1 | N5 | N4 | 105.334 | N2 | C1 | N5 | 108.692 | |
N2 | C1 | H6 | 124.722 | N2 | N3 | N4 | 105.883 | |
N3 | N2 | H7 | 120.377 | N3 | N4 | N5 | 111.355 | |
N5 | C1 | H6 | 126.586 |