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 | -203.743473 |
Energy at 298.15K | -203.747963 |
HF Energy | -203.570273 |
Nuclear repulsion energy | 105.542711 |
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' | 3211 | 3211 | 8.15 | |||
2 | A' | 3066 | 3066 | 40.57 | |||
3 | A' | 2061 | 2061 | 305.28 | |||
4 | A' | 1553 | 1553 | 16.52 | |||
5 | A' | 1500 | 1500 | 15.39 | |||
6 | A' | 1279 | 1279 | 88.72 | |||
7 | A' | 1164 | 1164 | 13.31 | |||
8 | A' | 848 | 848 | 7.37 | |||
9 | A' | 601 | 601 | 18.63 | |||
10 | A' | 244 | 244 | 9.96 | |||
11 | A" | 3140 | 3140 | 28.59 | |||
12 | A" | 1552 | 1552 | 9.70 | |||
13 | A" | 1136 | 1136 | 0.04 | |||
14 | A" | 448 | 448 | 5.40 | |||
15 | A" | 132 | 132 | 1.76 |
A | B | C |
---|---|---|
1.70741 | 0.16304 | 0.15318 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.491 | -0.683 | 0.000 |
N2 | 0.000 | -0.716 | 0.000 |
N3 | 0.639 | 0.366 | 0.000 |
N4 | 1.434 | 1.234 | 0.000 |
H5 | -1.808 | -1.723 | 0.000 |
H6 | -1.881 | -0.186 | 0.894 |
H7 | -1.881 | -0.186 | -0.894 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4911 | 2.3743 | 3.4970 | 1.0880 | 1.0948 | 1.0948 | N2 | 1.4911 | 1.2568 | 2.4208 | 2.0698 | 2.1491 | 2.1491 | N3 | 2.3743 | 1.2568 | 1.1771 | 3.2180 | 2.7306 | 2.7306 | N4 | 3.4970 | 2.4208 | 1.1771 | 4.3886 | 3.7155 | 3.7155 | H5 | 1.0880 | 2.0698 | 3.2180 | 4.3886 | 1.7802 | 1.7802 | H6 | 1.0948 | 2.1491 | 2.7306 | 3.7155 | 1.7802 | 1.7877 | H7 | 1.0948 | 2.1491 | 2.7306 | 3.7155 | 1.7802 | 1.7877 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 119.306 | N2 | C1 | H5 | 105.681 | |
N2 | C1 | H6 | 111.506 | N2 | C1 | H7 | 111.506 | |
N2 | N3 | N4 | 168.126 | H5 | C1 | H6 | 109.289 | |
H5 | C1 | H7 | 109.289 | H6 | C1 | H7 | 109.473 |