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 | -203.580241 |
Energy at 298.15K | -203.584814 |
HF Energy | -202.878855 |
Nuclear repulsion energy | 107.116799 |
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' | 3180 | 3063 | ||||
2 | A' | 3035 | 2924 | ||||
3 | A' | 2185 | 2104 | ||||
4 | A' | 1486 | 1431 | ||||
5 | A' | 1439 | 1386 | ||||
6 | A' | 1313 | 1264 | ||||
7 | A' | 1144 | 1102 | ||||
8 | A' | 941 | 907 | ||||
9 | A' | 655 | 631 | ||||
10 | A' | 241 | 232 | ||||
11 | A" | 3112 | 2997 | ||||
12 | A" | 1486 | 1431 | ||||
13 | A" | 1099 | 1058 | ||||
14 | A" | 551 | 531 | ||||
15 | A" | 105 | 101 |
A | B | C |
---|---|---|
1.43595 | 0.17701 | 0.16257 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.079 | -1.564 | 0.000 |
N2 | 0.708 | -0.311 | 0.000 |
N3 | 0.000 | 0.718 | 0.000 |
N4 | -0.527 | 1.745 | 0.000 |
H5 | 0.647 | -2.391 | 0.000 |
H6 | -0.716 | -1.648 | 0.902 |
H7 | -0.716 | -1.648 | -0.902 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4801 | 2.2838 | 3.3398 | 1.1001 | 1.1069 | 1.1069 | N2 | 1.4801 | 1.2486 | 2.3984 | 2.0810 | 2.1514 | 2.1514 | N3 | 2.2838 | 1.2486 | 1.1547 | 3.1755 | 2.6316 | 2.6316 | N4 | 3.3398 | 2.3984 | 1.1547 | 4.2995 | 3.5164 | 3.5164 | H5 | 1.1001 | 2.0810 | 3.1755 | 4.2995 | 1.7947 | 1.7947 | H6 | 1.1069 | 2.1514 | 2.6316 | 3.5164 | 1.7947 | 1.8032 | H7 | 1.1069 | 2.1514 | 2.6316 | 3.5164 | 1.7947 | 1.8032 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 113.365 | N2 | C1 | H5 | 106.590 | |
N2 | C1 | H6 | 111.719 | N2 | C1 | H7 | 111.719 | |
N2 | N3 | N4 | 172.661 | H5 | C1 | H6 | 108.815 | |
H5 | C1 | H7 | 108.815 | H6 | C1 | H7 | 109.080 |