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 | -257.688222 |
Energy at 298.15K | -257.693903 |
HF Energy | -256.778555 |
Nuclear repulsion energy | 167.458827 |
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' | 3748 | 3550 | 122.78 | |||
2 | A' | 3347 | 3170 | 2.02 | |||
3 | A' | 1561 | 1478 | 17.43 | |||
4 | A' | 1520 | 1440 | 17.68 | |||
5 | A' | 1353 | 1281 | 15.67 | |||
6 | A' | 1316 | 1247 | 0.12 | |||
7 | A' | 1182 | 1120 | 10.13 | |||
8 | A' | 1132 | 1072 | 27.59 | |||
9 | A' | 1109 | 1050 | 20.41 | |||
10 | A' | 1037 | 982 | 2.79 | |||
11 | A' | 1003 | 950 | 2.21 | |||
12 | A" | 899 | 851 | 13.42 | |||
13 | A" | 756 | 716 | 9.80 | |||
14 | A" | 706 | 669 | 8.79 | |||
15 | A" | 600 | 568 | 83.03 |
A | B | C |
---|---|---|
0.35448 | 0.34801 | 0.17561 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.062 | 0.232 | 0.000 |
N2 | 0.000 | 1.050 | 0.000 |
N3 | -1.112 | 0.305 | 0.000 |
N4 | -0.722 | -0.921 | 0.000 |
N5 | 0.634 | -1.005 | 0.000 |
H6 | 2.087 | 0.559 | 0.000 |
H7 | -0.061 | 2.052 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3407 | 2.1753 | 2.1245 | 1.3094 | 1.0754 | 2.1388 | N2 | 1.3407 | 1.3384 | 2.0991 | 2.1508 | 2.1437 | 1.0041 | N3 | 2.1753 | 1.3384 | 1.2865 | 2.1828 | 3.2087 | 2.0390 | N4 | 2.1245 | 2.0991 | 1.2865 | 1.3586 | 3.1750 | 3.0459 | N5 | 1.3094 | 2.1508 | 2.1828 | 1.3586 | 2.1349 | 3.1355 | H6 | 1.0754 | 2.1437 | 3.2087 | 3.1750 | 2.1349 | 2.6157 | H7 | 2.1388 | 1.0041 | 2.0390 | 3.0459 | 3.1355 | 2.6157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.581 | C1 | N2 | H7 | 131.070 | |
C1 | N5 | N4 | 105.539 | N2 | C1 | N5 | 108.501 | |
N2 | C1 | H6 | 124.703 | N2 | N3 | N4 | 106.187 | |
N3 | N2 | H7 | 120.348 | N3 | N4 | N5 | 111.191 | |
N5 | C1 | H6 | 126.796 |