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 | -132.456518 |
Energy at 298.15K | -132.458621 |
HF Energy | -131.899782 |
Nuclear repulsion energy | 59.163430 |
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' | 3552 | 3387 | ||||
2 | A' | 3466 | 3306 | ||||
3 | A' | 2195 | 2093 | ||||
4 | A' | 1649 | 1572 | ||||
5 | A' | 1055 | 1006 | ||||
6 | A' | 690 | 658 | ||||
7 | A' | 498 | 475 | ||||
8 | A' | 392 | 373 | ||||
9 | A" | 3643 | 3475 | ||||
10 | A" | 1211 | 1155 | ||||
11 | A" | 658 | 627 | ||||
12 | A" | 338 | 323 |
A | B | C |
---|---|---|
10.07815 | 0.30834 | 0.30219 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.021 | 1.373 | 0.000 |
C2 | 0.000 | 0.162 | 0.000 |
N3 | 0.105 | -1.199 | 0.000 |
H4 | -0.044 | 2.436 | 0.000 |
H5 | -0.281 | -1.626 | 0.831 |
H6 | -0.281 | -1.626 | -0.831 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2111 | 2.5750 | 1.0636 | 3.1231 | 3.1231 | C2 | 1.2111 | 1.3650 | 2.2747 | 1.9920 | 1.9920 | N3 | 2.5750 | 1.3650 | 3.6383 | 1.0112 | 1.0112 | H4 | 1.0636 | 2.2747 | 3.6383 | 4.1535 | 4.1535 | H5 | 3.1231 | 1.9920 | 1.0112 | 4.1535 | 1.6623 | H6 | 3.1231 | 1.9920 | 1.0112 | 4.1535 | 1.6623 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.603 | C2 | C1 | H4 | 179.799 | |
C2 | N3 | H5 | 113.081 | C2 | N3 | H6 | 113.081 | |
H5 | N3 | H6 | 110.562 |