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 | -132.329628 |
Energy at 298.15K | -132.331584 |
HF Energy | -131.859572 |
Nuclear repulsion energy | 58.829218 |
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' | 3587 | 3442 | ||||
2 | A' | 3509 | 3368 | ||||
3 | A' | 2204 | 2115 | ||||
4 | A' | 1683 | 1615 | ||||
5 | A' | 1060 | 1017 | ||||
6 | A' | 723 | 694 | ||||
7 | A' | 480 | 460 | ||||
8 | A' | 353 | 338 | ||||
9 | A" | 3691 | 3542 | ||||
10 | A" | 1225 | 1176 | ||||
11 | A" | 595 | 571 | ||||
12 | A" | 283 | 271 |
A | B | C |
---|---|---|
9.97972 | 0.30461 | 0.29860 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.180 | 1.372 | 0.000 |
C2 | 0.000 | 0.163 | 0.000 |
N3 | -0.048 | -1.209 | 0.000 |
H4 | 0.207 | 2.436 | 0.000 |
H5 | -0.476 | -1.591 | 0.834 |
H6 | -0.476 | -1.591 | -0.834 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2214 | 2.5907 | 1.0644 | 3.1470 | 3.1470 | C2 | 1.2214 | 1.3734 | 2.2815 | 2.0003 | 2.0003 | N3 | 2.5907 | 1.3734 | 3.6536 | 1.0123 | 1.0123 | H4 | 1.0644 | 2.2815 | 3.6536 | 4.1686 | 4.1686 | H5 | 3.1470 | 2.0003 | 1.0123 | 4.1686 | 1.6678 | H6 | 3.1470 | 2.0003 | 1.0123 | 4.1686 | 1.6678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 173.521 | C2 | C1 | H4 | 172.966 | |
C2 | N3 | H5 | 113.079 | C2 | N3 | H6 | 113.079 | |
H5 | N3 | H6 | 110.921 |