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 | -132.388932 |
Energy at 298.15K | -132.391104 |
HF Energy | -131.884819 |
Nuclear repulsion energy | 59.152303 |
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' | 3583 | 3399 | 17.27 | |||
2 | A' | 3531 | 3350 | 80.88 | |||
3 | A' | 2211 | 2097 | 77.93 | |||
4 | A' | 1644 | 1560 | 30.21 | |||
5 | A' | 1070 | 1015 | 10.09 | |||
6 | A' | 745 | 706 | 223.74 | |||
7 | A' | 527 | 500 | 85.05 | |||
8 | A' | 391 | 371 | 6.65 | |||
9 | A" | 3682 | 3492 | 30.17 | |||
10 | A" | 1221 | 1158 | 0.12 | |||
11 | A" | 665 | 631 | 39.18 | |||
12 | A" | 354 | 336 | 4.33 |
A | B | C |
---|---|---|
9.98823 | 0.30831 | 0.30230 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.026 | 1.374 | 0.000 |
C2 | 0.000 | 0.159 | 0.000 |
N3 | 0.113 | -1.199 | 0.000 |
H4 | -0.063 | 2.435 | 0.000 |
H5 | -0.285 | -1.619 | 0.830 |
H6 | -0.285 | -1.619 | -0.830 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2153 | 2.5768 | 1.0621 | 3.1163 | 3.1163 | C2 | 1.2153 | 1.3627 | 2.2773 | 1.9823 | 1.9823 | N3 | 2.5768 | 1.3627 | 3.6387 | 1.0115 | 1.0115 | H4 | 1.0621 | 2.2773 | 3.6387 | 4.1439 | 4.1439 | H5 | 3.1163 | 1.9823 | 1.0115 | 4.1439 | 1.6597 | H6 | 3.1163 | 1.9823 | 1.0115 | 4.1439 | 1.6597 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 176.473 | C2 | C1 | H4 | 179.212 | |
C2 | N3 | H5 | 112.378 | C2 | N3 | H6 | 112.378 | |
H5 | N3 | H6 | 110.256 |