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 | -168.251631 |
Energy at 298.15K | -168.255401 |
HF Energy | -167.890888 |
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' | 3446 | 3342 | ||||
2 | A' | 3222 | 3124 | ||||
3 | A' | 3115 | 3020 | ||||
4 | A' | 1584 | 1536 | ||||
5 | A' | 1459 | 1414 | ||||
6 | A' | 1296 | 1257 | ||||
7 | A' | 1176 | 1141 | ||||
8 | A' | 825 | 800 | ||||
9 | A' | 487 | 472 | ||||
10 | A" | 970 | 941 | ||||
11 | A" | 777 | 754 | ||||
12 | A" | 355 | 344 |
A | B | C |
---|---|---|
2.00713 | 0.37048 | 0.31275 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.166 | 0.014 | 0.000 |
N2 | 0.000 | 0.594 | 0.000 |
O3 | -1.056 | -0.488 | 0.000 |
H4 | 1.295 | -1.068 | 0.000 |
H5 | 2.040 | 0.660 | 0.000 |
H6 | -1.881 | 0.074 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3023 | 2.2780 | 1.0897 | 1.0873 | 3.0470 | N2 | 1.3023 | 1.5120 | 2.1070 | 2.0412 | 1.9510 | O3 | 2.2780 | 1.5120 | 2.4215 | 3.3024 | 0.9979 | H4 | 1.0897 | 2.1070 | 2.4215 | 1.8824 | 3.3745 | H5 | 1.0873 | 2.0412 | 3.3024 | 1.8824 | 3.9642 | H6 | 3.0470 | 1.9510 | 0.9979 | 3.3745 | 3.9642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 107.852 | N2 | C1 | H4 | 123.246 | |
N2 | C1 | H5 | 117.060 | N2 | O3 | H6 | 100.008 | |
H4 | C1 | H5 | 119.695 |