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 | -130.791461 |
Energy at 298.15K | -130.793858 |
HF Energy | -130.721415 |
Nuclear repulsion energy | 58.145220 |
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' | 3498 | 3498 | 1.96 | |||
2 | A' | 3433 | 3433 | 52.86 | |||
3 | A' | 2194 | 2194 | 61.95 | |||
4 | A' | 1582 | 1582 | 1.62 | |||
5 | A' | 1186 | 1186 | 72.87 | |||
6 | A' | 1162 | 1162 | 80.58 | |||
7 | A' | 816 | 816 | 48.87 | |||
8 | A' | 434 | 434 | 13.97 | |||
9 | A" | 3580 | 3580 | 5.65 | |||
10 | A" | 1092 | 1092 | 0.01 | |||
11 | A" | 993 | 993 | 28.89 | |||
12 | A" | 387 | 387 | 0.14 |
A | B | C |
---|---|---|
6.28680 | 0.30902 | 0.30421 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.748 | -1.029 | 0.000 |
C2 | 0.000 | 0.061 | 0.000 |
N3 | -0.889 | 0.976 | 0.000 |
H4 | 1.080 | -1.484 | 0.938 |
H5 | 1.080 | -1.484 | -0.938 |
H6 | -0.429 | 1.944 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3224 | 2.5882 | 1.0938 | 1.0938 | 3.1979 | C2 | 1.3224 | 1.2752 | 2.1057 | 2.1057 | 1.9313 | N3 | 2.5882 | 1.2752 | 3.2873 | 3.2873 | 1.0723 | H4 | 1.0938 | 2.1057 | 3.2873 | 1.8753 | 3.8614 | H5 | 1.0938 | 2.1057 | 3.2873 | 1.8753 | 3.8614 | H6 | 3.1979 | 1.9313 | 1.0723 | 3.8614 | 3.8614 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 170.279 | C2 | C1 | H4 | 120.979 | |
C2 | C1 | H5 | 120.979 | C2 | N3 | H6 | 110.417 | |
H4 | C1 | H5 | 118.014 |