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 | -169.075218 |
Energy at 298.15K | -169.079087 |
HF Energy | -168.759696 |
Nuclear repulsion energy |
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' | 3771 | 3537 | 51.59 | |||
2 | A' | 3321 | 3114 | 5.71 | |||
3 | A' | 3204 | 3005 | 1.41 | |||
4 | A' | 1746 | 1638 | 1.06 | |||
5 | A' | 1512 | 1418 | 9.06 | |||
6 | A' | 1365 | 1281 | 85.84 | |||
7 | A' | 1222 | 1146 | 6.84 | |||
8 | A' | 830 | 778 | 77.37 | |||
9 | A' | 518 | 485 | 9.44 | |||
10 | A" | 1048 | 983 | 47.62 | |||
11 | A" | 805 | 755 | 0.72 | |||
12 | A" | 396 | 371 | 216.89 |
A | B | C |
---|---|---|
2.17589 | 0.37884 | 0.32266 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.157 | 0.007 | 0.000 |
N2 | 0.000 | 0.565 | 0.000 |
O3 | -1.047 | -0.455 | 0.000 |
H4 | 1.292 | -1.071 | 0.000 |
H5 | 2.018 | 0.663 | 0.000 |
H6 | -1.875 | 0.052 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2843 | 2.2513 | 1.0866 | 1.0827 | 3.0315 | N2 | 1.2843 | 1.4617 | 2.0847 | 2.0204 | 1.9434 | O3 | 2.2513 | 1.4617 | 2.4182 | 3.2623 | 0.9709 | H4 | 1.0866 | 2.0847 | 2.4182 | 1.8801 | 3.3596 | H5 | 1.0827 | 2.0204 | 3.2623 | 1.8801 | 3.9402 | H6 | 3.0315 | 1.9434 | 0.9709 | 3.3596 | 3.9402 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 109.973 | N2 | C1 | H4 | 122.899 | |
N2 | C1 | H5 | 116.951 | N2 | O3 | H6 | 104.230 | |
H4 | C1 | H5 | 120.150 |