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 | -202.677116 |
Energy at 298.15K | -202.681661 |
HF Energy | -202.506120 |
Nuclear repulsion energy | 105.458235 |
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' | 3197 | 3044 | 8.62 | |||
2 | A' | 3075 | 2927 | 30.88 | |||
3 | A' | 1953 | 1859 | 232.33 | |||
4 | A' | 1580 | 1504 | 15.18 | |||
5 | A' | 1492 | 1421 | 21.79 | |||
6 | A' | 1196 | 1138 | 99.18 | |||
7 | A' | 1144 | 1089 | 0.31 | |||
8 | A' | 810 | 771 | 6.00 | |||
9 | A' | 637 | 606 | 14.46 | |||
10 | A' | 244 | 233 | 8.89 | |||
11 | A" | 3138 | 2987 | 25.67 | |||
12 | A" | 1580 | 1504 | 8.48 | |||
13 | A" | 1121 | 1067 | 0.09 | |||
14 | A" | 500 | 476 | 5.53 | |||
15 | A" | 137 | 130 | 1.28 |
A | B | C |
---|---|---|
1.53190 | 0.16688 | 0.15493 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.135 | -1.616 | 0.000 |
N2 | 0.674 | -0.342 | 0.000 |
N3 | 0.000 | 0.731 | 0.000 |
N4 | -0.426 | 1.825 | 0.000 |
H5 | 0.594 | -2.423 | 0.000 |
H6 | -0.760 | -1.690 | 0.894 |
H7 | -0.760 | -1.690 | -0.894 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5091 | 2.3509 | 3.4531 | 1.0876 | 1.0929 | 1.0929 | N2 | 1.5091 | 1.2670 | 2.4300 | 2.0831 | 2.1611 | 2.1611 | N3 | 2.3509 | 1.2670 | 1.1739 | 3.2098 | 2.6898 | 2.6898 | N4 | 3.4531 | 2.4300 | 1.1739 | 4.3690 | 3.6415 | 3.6415 | H5 | 1.0876 | 2.0831 | 3.2098 | 4.3690 | 1.7803 | 1.7803 | H6 | 1.0929 | 2.1611 | 2.6898 | 3.6415 | 1.7803 | 1.7872 | H7 | 1.0929 | 2.1611 | 2.6898 | 3.6415 | 1.7803 | 1.7872 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 115.460 | N2 | C1 | H5 | 105.528 | |
N2 | C1 | H6 | 111.300 | N2 | C1 | H7 | 111.300 | |
N2 | N3 | N4 | 169.158 | H5 | C1 | H6 | 109.464 | |
H5 | C1 | H7 | 109.464 | H6 | C1 | H7 | 109.688 |