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 | -200.553368 |
Energy at 298.15K | -200.557738 |
HF Energy | -200.238739 |
Nuclear repulsion energy | 102.001268 |
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' | 3546 | 3152 | 0.51 | |||
2 | A' | 3338 | 2967 | 5.51 | |||
3 | A' | 2880 | 2560 | 12.11 | |||
4 | A' | 1704 | 1515 | 6.86 | |||
5 | A' | 1589 | 1412 | 25.27 | |||
6 | A' | 1222 | 1086 | 12.47 | |||
7 | A' | 1158 | 1029 | 47.20 | |||
8 | A' | 912 | 810 | 2.89 | |||
9 | A' | 661 | 587 | 0.24 | |||
10 | A' | 218 | 193 | 5.09 | |||
11 | A" | 3505 | 3116 | 3.86 | |||
12 | A" | 1698 | 1509 | 3.09 | |||
13 | A" | 1166 | 1036 | 1.54 | |||
14 | A" | 416 | 370 | 3.00 | |||
15 | A" | 194 | 173 | 0.60 |
A | B | C |
---|---|---|
1.26344 | 0.16308 | 0.14863 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.202 | -1.601 | 0.000 |
N2 | 0.768 | -0.407 | 0.000 |
N3 | 0.000 | 0.727 | 0.000 |
N4 | -0.416 | 1.873 | 0.000 |
H5 | 0.441 | -2.500 | 0.000 |
H6 | -0.847 | -1.623 | 0.903 |
H7 | -0.847 | -1.623 | -0.903 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5386 | 2.3368 | 3.4803 | 1.1056 | 1.1099 | 1.1099 | N2 | 1.5386 | 1.3699 | 2.5690 | 2.1183 | 2.2142 | 2.2142 | N3 | 2.3368 | 1.3699 | 1.2188 | 3.2571 | 2.6562 | 2.6562 | N4 | 3.4803 | 2.5690 | 1.2188 | 4.4559 | 3.6362 | 3.6362 | H5 | 1.1056 | 2.1183 | 3.2571 | 4.4559 | 1.8012 | 1.8012 | H6 | 1.1099 | 2.2142 | 2.6562 | 3.6362 | 1.8012 | 1.8070 | H7 | 1.1099 | 2.2142 | 2.6562 | 3.6362 | 1.8012 | 1.8070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 106.776 | N2 | C1 | H5 | 105.294 | |
N2 | C1 | H6 | 112.429 | N2 | C1 | H7 | 112.429 | |
N2 | N3 | N4 | 165.831 | H5 | C1 | H6 | 108.775 | |
H5 | C1 | H7 | 108.775 | H6 | C1 | H7 | 108.976 |