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 | -148.531565 |
Energy at 298.15K | -148.536481 |
Nuclear repulsion energy | 71.733470 |
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' | 3769 | 3548 | 35.03 | |||
2 | A' | 3635 | 3421 | 37.80 | |||
3 | A' | 3449 | 3246 | 1.42 | |||
4 | A' | 3090 | 2908 | 58.33 | |||
5 | A' | 1768 | 1664 | 229.58 | |||
6 | A' | 1716 | 1616 | 13.82 | |||
7 | A' | 1457 | 1371 | 52.01 | |||
8 | A' | 1376 | 1296 | 36.77 | |||
9 | A' | 1130 | 1064 | 167.68 | |||
10 | A' | 1098 | 1034 | 22.10 | |||
11 | A' | 554 | 521 | 20.45 | |||
12 | A" | 1115 | 1049 | 1.81 | |||
13 | A" | 845 | 795 | 48.71 | |||
14 | A" | 560 | 527 | 171.84 | |||
15 | A" | 79 | 74 | 280.22 |
A | B | C |
---|---|---|
2.24109 | 0.35536 | 0.30673 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.419 | 0.000 |
N2 | -1.041 | -0.484 | 0.000 |
N3 | 1.224 | 0.037 | 0.000 |
H4 | -0.347 | 1.456 | 0.000 |
H5 | -2.001 | -0.191 | 0.000 |
H6 | -0.821 | -1.468 | 0.000 |
H7 | 1.886 | 0.819 | 0.000 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3779 | 1.2824 | 1.0938 | 2.0921 | 2.0571 | 1.9280 | N2 | 1.3779 | 2.3242 | 2.0607 | 1.0043 | 1.0079 | 3.2039 | N3 | 1.2824 | 2.3242 | 2.1171 | 3.2336 | 2.5386 | 1.0246 | H4 | 1.0938 | 2.0607 | 2.1171 | 2.3346 | 2.9620 | 2.3218 | H5 | 2.0921 | 1.0043 | 3.2336 | 2.3346 | 1.7392 | 4.0164 | H6 | 2.0571 | 1.0079 | 2.5386 | 2.9620 | 1.7392 | 3.5432 | H7 | 1.9280 | 3.2039 | 1.0246 | 2.3218 | 4.0164 | 3.5432 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 122.076 | C1 | N2 | H6 | 118.312 | |
C1 | N3 | H7 | 112.909 | N2 | C1 | N3 | 121.736 | |
N2 | C1 | H4 | 112.461 | N3 | C1 | H4 | 125.802 | |
H5 | N2 | H6 | 119.612 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.424 | |||
2 | N | -0.898 | |||
3 | N | -0.704 | |||
4 | H | 0.206 | |||
5 | H | 0.342 | |||
6 | H | 0.359 | |||
7 | H | 0.272 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 44.921 |
---|---|
(<r2>)1/2 | 6.702 |