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 | -148.528391 |
Energy at 298.15K | -148.533248 |
Nuclear repulsion energy | 71.784079 |
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' | 3778 | 3516 | 34.99 | |||
2 | A' | 3645 | 3391 | 37.86 | |||
3 | A' | 3457 | 3216 | 1.37 | |||
4 | A' | 3097 | 2882 | 56.23 | |||
5 | A' | 1777 | 1654 | 228.44 | |||
6 | A' | 1723 | 1603 | 17.11 | |||
7 | A' | 1465 | 1364 | 47.81 | |||
8 | A' | 1379 | 1283 | 36.52 | |||
9 | A' | 1134 | 1055 | 163.23 | |||
10 | A' | 1102 | 1025 | 26.27 | |||
11 | A' | 556 | 517 | 20.63 | |||
12 | A" | 1120 | 1042 | 2.00 | |||
13 | A" | 848 | 789 | 49.33 | |||
14 | A" | 555 | 517 | 170.12 | |||
15 | A" | 50 | 46 | 284.50 |
A | B | C |
---|---|---|
2.24731 | 0.35570 | 0.30709 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.418 | 0.000 |
N2 | -1.040 | -0.485 | 0.000 |
N3 | 1.223 | 0.039 | 0.000 |
H4 | -0.346 | 1.455 | 0.000 |
H5 | -2.000 | -0.192 | 0.000 |
H6 | -0.820 | -1.468 | 0.000 |
H7 | 1.883 | 0.822 | 0.000 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3774 | 1.2805 | 1.0935 | 2.0910 | 2.0569 | 1.9262 | N2 | 1.3774 | 2.3231 | 2.0606 | 1.0038 | 1.0073 | 3.2023 | N3 | 1.2805 | 2.3231 | 2.1139 | 3.2315 | 2.5392 | 1.0242 | H4 | 1.0935 | 2.0606 | 2.1139 | 2.3341 | 2.9616 | 2.3178 | H5 | 2.0910 | 1.0038 | 3.2315 | 2.3341 | 1.7379 | 4.0136 | H6 | 2.0569 | 1.0073 | 2.5392 | 2.9616 | 1.7379 | 3.5434 | H7 | 1.9262 | 3.2023 | 1.0242 | 2.3178 | 4.0136 | 3.5434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 122.049 | C1 | N2 | H6 | 118.377 | |
C1 | N3 | H7 | 112.921 | N2 | C1 | N3 | 121.816 | |
N2 | C1 | H4 | 112.507 | N3 | C1 | H4 | 125.677 | |
H5 | N2 | H6 | 119.574 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.425 | |||
2 | N | -0.899 | |||
3 | N | -0.705 | |||
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |