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 | -132.105068 |
Energy at 298.15K | -132.107561 |
HF Energy | -131.820799 |
Nuclear repulsion energy | 58.036365 |
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' | 3484 | 3356 | 17.86 | |||
2 | A' | 3175 | 3057 | 5.53 | |||
3 | A' | 2036 | 1960 | 258.76 | |||
4 | A' | 1473 | 1418 | 12.26 | |||
5 | A' | 1099 | 1059 | 1.48 | |||
6 | A' | 944 | 909 | 383.21 | |||
7 | A' | 736 | 709 | 161.83 | |||
8 | A' | 445 | 429 | 29.41 | |||
9 | A" | 3288 | 3167 | 1.31 | |||
10 | A" | 1041 | 1003 | 0.19 | |||
11 | A" | 923 | 889 | 76.99 | |||
12 | A" | 402 | 387 | 2.77 |
A | B | C |
---|---|---|
6.89305 | 0.30461 | 0.29857 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.511 | -1.186 | 0.000 |
C2 | 0.000 | 0.060 | 0.000 |
N3 | -0.626 | 1.156 | 0.000 |
H4 | 0.722 | -1.698 | 0.941 |
H5 | 0.722 | -1.698 | -0.941 |
H6 | -0.133 | 2.061 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3470 | 2.6037 | 1.0914 | 1.0914 | 3.3108 | C2 | 1.3470 | 1.2621 | 2.1206 | 2.1206 | 2.0057 | N3 | 2.6037 | 1.2621 | 3.2936 | 3.2936 | 1.0304 | H4 | 1.0914 | 2.1206 | 3.2936 | 1.8810 | 3.9686 | H5 | 1.0914 | 2.1206 | 3.2936 | 1.8810 | 3.9686 | H6 | 3.3108 | 2.0057 | 1.0304 | 3.9686 | 3.9686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 172.596 | C2 | C1 | H4 | 120.485 | |
C2 | C1 | H5 | 120.485 | C2 | N3 | H6 | 121.747 | |
H4 | C1 | H5 | 119.029 |