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 | -169.274569 |
Energy at 298.15K | -169.278532 |
HF Energy | -168.839822 |
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' | 3913 | 3614 | 84.49 | |||
2 | A' | 3365 | 3108 | 6.01 | |||
3 | A' | 3245 | 2998 | 2.60 | |||
4 | A' | 1827 | 1688 | 0.26 | |||
5 | A' | 1531 | 1414 | 20.32 | |||
6 | A' | 1434 | 1325 | 89.63 | |||
7 | A' | 1253 | 1158 | 12.91 | |||
8 | A' | 1007 | 930 | 94.76 | |||
9 | A' | 555 | 513 | 7.97 | |||
10 | A" | 1039 | 959 | 36.69 | |||
11 | A" | 835 | 771 | 2.57 | |||
12 | A" | 415 | 383 | 160.80 |
A | B | C |
---|---|---|
2.30959 | 0.40062 | 0.34140 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.131 | -0.031 | 0.000 |
N2 | 0.000 | 0.538 | 0.000 |
O3 | -1.026 | -0.402 | 0.000 |
H4 | 1.244 | -1.110 | 0.000 |
H5 | 2.001 | 0.609 | 0.000 |
H6 | -1.821 | 0.141 | 0.000 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2664 | 2.1891 | 1.0843 | 1.0798 | 2.9577 | N2 | 1.2664 | 1.3917 | 2.0644 | 2.0021 | 1.8641 | O3 | 2.1891 | 1.3917 | 2.3778 | 3.1914 | 0.9631 | H4 | 1.0843 | 2.0644 | 2.3778 | 1.8778 | 3.3107 | H5 | 1.0798 | 2.0021 | 3.1914 | 1.8778 | 3.8508 | H6 | 2.9577 | 1.8641 | 0.9631 | 3.3107 | 3.8508 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 110.798 | N2 | C1 | H4 | 122.670 | |
N2 | C1 | H5 | 116.938 | N2 | O3 | H6 | 103.161 | |
H4 | C1 | H5 | 120.391 |