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 | -257.629040 |
Energy at 298.15K | -257.634644 |
HF Energy | -256.787338 |
Nuclear repulsion energy | 165.132116 |
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' | 3654 | 3541 | 109.89 | |||
2 | A' | 3332 | 3230 | 3.34 | |||
3 | A' | 1479 | 1433 | 14.31 | |||
4 | A' | 1464 | 1419 | 16.72 | |||
5 | A' | 1248 | 1210 | 1.15 | |||
6 | A' | 1173 | 1137 | 1.21 | |||
7 | A' | 1129 | 1094 | 10.15 | |||
8 | A' | 1103 | 1069 | 12.04 | |||
9 | A' | 1072 | 1039 | 31.92 | |||
10 | A' | 997 | 966 | 2.57 | |||
11 | A' | 950 | 921 | 2.51 | |||
12 | A" | 809 | 784 | 26.21 | |||
13 | A" | 726 | 703 | 13.90 | |||
14 | A" | 692 | 670 | 13.54 | |||
15 | A" | 613 | 594 | 59.45 |
A | B | C |
---|---|---|
0.34534 | 0.33795 | 0.17080 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.077 | 0.239 | 0.000 |
N2 | 0.000 | 1.059 | 0.000 |
N3 | -1.129 | 0.322 | 0.000 |
N4 | -0.725 | -0.943 | 0.000 |
N5 | 0.638 | -1.021 | 0.000 |
H6 | 2.110 | 0.570 | 0.000 |
H7 | -0.056 | 2.072 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3535 | 2.2076 | 2.1552 | 1.3339 | 1.0847 | 2.1546 | N2 | 1.3535 | 1.3482 | 2.1293 | 2.1751 | 2.1658 | 1.0144 | N3 | 2.2076 | 1.3482 | 1.3282 | 2.2193 | 3.2484 | 2.0524 | N4 | 2.1552 | 2.1293 | 1.3282 | 1.3653 | 3.2135 | 3.0882 | N5 | 1.3339 | 2.1751 | 2.2193 | 1.3653 | 2.1671 | 3.1692 | H6 | 1.0847 | 2.1658 | 3.2484 | 3.2135 | 2.1671 | 2.6357 | H7 | 2.1546 | 1.0144 | 2.0524 | 3.0882 | 3.1692 | 2.6357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 109.592 | C1 | N2 | H7 | 130.455 | |
C1 | N5 | N4 | 105.961 | N2 | C1 | N5 | 108.070 | |
N2 | C1 | H6 | 124.955 | N2 | N3 | N4 | 105.417 | |
N3 | N2 | H7 | 119.953 | N3 | N4 | N5 | 110.960 | |
N5 | C1 | H6 | 126.975 |