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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -149.607253 |
Energy at 298.15K | -149.612670 |
HF Energy | -149.096809 |
Nuclear repulsion energy | 72.103229 |
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 | 3813 | 3552 | 34.89 | |||
2 | A | 3686 | 3434 | 29.05 | |||
3 | A | 3636 | 3388 | 5.21 | |||
4 | A | 3186 | 2968 | 41.84 | |||
5 | A | 1796 | 1673 | 296.40 | |||
6 | A | 1689 | 1573 | 34.40 | |||
7 | A | 1468 | 1367 | 15.91 | |||
8 | A | 1373 | 1279 | 29.11 | |||
9 | A | 1150 | 1071 | 84.58 | |||
10 | A | 1126 | 1049 | 42.34 | |||
11 | A | 1080 | 1006 | 2.77 | |||
12 | A | 833 | 776 | 41.36 | |||
13 | A | 612 | 570 | 331.08 | |||
14 | A | 563 | 524 | 9.84 | |||
15 | A | 427 | 398 | 104.05 |
A | B | C |
---|---|---|
2.21776 | 0.35961 | 0.31149 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.121 | 0.419 | -0.002 |
N2 | 1.147 | -0.171 | -0.015 |
N3 | -1.160 | -0.330 | 0.011 |
H4 | -0.161 | 1.481 | 0.014 |
H5 | 1.897 | 0.478 | 0.051 |
H6 | 1.094 | -1.166 | 0.021 |
H7 | -2.013 | 0.196 | -0.045 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3987 | 1.2800 | 1.0631 | 2.0203 | 1.9968 | 1.9054 | N2 | 1.3987 | 2.3126 | 2.1072 | 0.9941 | 0.9970 | 3.1816 | N3 | 1.2800 | 2.3126 | 2.0675 | 3.1624 | 2.4039 | 1.0035 | H4 | 1.0631 | 2.1072 | 2.0675 | 2.2901 | 2.9290 | 2.2548 | H5 | 2.0203 | 0.9941 | 3.1624 | 2.2901 | 1.8299 | 3.9219 | H6 | 1.9968 | 0.9970 | 2.4039 | 2.9290 | 1.8299 | 3.3928 | H7 | 1.9054 | 3.1816 | 1.0035 | 2.2548 | 3.9219 | 3.3928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 114.130 | C1 | N2 | H6 | 111.818 | |
C1 | N3 | H7 | 112.550 | N2 | C1 | N3 | 119.319 | |
N2 | C1 | H4 | 117.075 | N3 | C1 | H4 | 123.596 | |
H5 | N2 | H6 | 133.571 |