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 | -130.369087 |
Energy at 298.15K | -130.371265 |
HF Energy | -130.167844 |
Nuclear repulsion energy | 57.487082 |
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' | 3747 | 3330 | 111.01 | |||
2 | A' | 3612 | 3211 | 2.96 | |||
3 | A' | 2339 | 2079 | 0.60 | |||
4 | A' | 1867 | 1660 | 8.21 | |||
5 | A' | 1126 | 1001 | 49.09 | |||
6 | A' | 940 | 836 | 50.23 | |||
7 | A' | 683 | 607 | 18.45 | |||
8 | A' | 383 | 341 | 10.76 | |||
9 | A" | 3795 | 3374 | 1.02 | |||
10 | A" | 1398 | 1243 | 1.34 | |||
11 | A" | 739 | 657 | 13.25 | |||
12 | A" | 365 | 324 | 0.16 |
A | B | C |
---|---|---|
8.61530 | 0.29129 | 0.28722 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.032 | 1.400 | 0.000 |
C2 | 0.000 | 0.182 | 0.000 |
N3 | 0.152 | -1.252 | 0.000 |
H4 | -0.070 | 2.478 | 0.000 |
H5 | -0.401 | -1.604 | 0.830 |
H6 | -0.401 | -1.604 | -0.830 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2188 | 2.6583 | 1.0784 | 3.1387 | 3.1387 | C2 | 1.2188 | 1.4416 | 2.2971 | 2.0098 | 2.0098 | N3 | 2.6583 | 1.4416 | 3.7362 | 1.0575 | 1.0575 | H4 | 1.0784 | 2.2971 | 3.7362 | 4.1787 | 4.1787 | H5 | 3.1387 | 2.0098 | 1.0575 | 4.1787 | 1.6601 | H6 | 3.1387 | 2.0098 | 1.0575 | 4.1787 | 1.6601 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 175.458 | C2 | C1 | H4 | 179.493 | |
C2 | N3 | H5 | 106.046 | C2 | N3 | H6 | 106.046 | |
H5 | N3 | H6 | 103.418 |