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 | -132.375597 |
Energy at 298.15K | -132.378151 |
HF Energy | -131.906911 |
Nuclear repulsion energy | 59.282922 |
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' | 3511 | 3350 | 10.86 | |||
2 | A' | 3195 | 3049 | 5.10 | |||
3 | A' | 2112 | 2015 | 293.23 | |||
4 | A' | 1459 | 1392 | 2.50 | |||
5 | A' | 1149 | 1096 | 31.70 | |||
6 | A' | 1068 | 1019 | 176.56 | |||
7 | A' | 723 | 690 | 88.85 | |||
8 | A' | 461 | 440 | 20.18 | |||
9 | A" | 3293 | 3142 | 0.02 | |||
10 | A" | 1014 | 967 | 0.03 | |||
11 | A" | 926 | 884 | 50.83 | |||
12 | A" | 412 | 393 | 0.19 |
A | B | C |
---|---|---|
6.60927 | 0.31995 | 0.31404 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.023 | -1.258 | 0.000 |
C2 | 0.000 | 0.060 | 0.000 |
N3 | -0.139 | 1.286 | 0.000 |
H4 | 0.041 | -1.800 | 0.937 |
H5 | 0.041 | -1.800 | -0.937 |
H6 | 0.750 | 1.787 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3181 | 2.5490 | 1.0831 | 1.0831 | 3.1306 | C2 | 1.3181 | 1.2338 | 2.0835 | 2.0835 | 1.8831 | N3 | 2.5490 | 1.2338 | 3.2304 | 3.2304 | 1.0207 | H4 | 1.0831 | 2.0835 | 3.2304 | 1.8746 | 3.7750 | H5 | 1.0831 | 2.0835 | 3.2304 | 1.8746 | 3.7750 | H6 | 3.1306 | 1.8831 | 1.0207 | 3.7750 | 3.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 174.548 | C2 | C1 | H4 | 120.067 | |
C2 | C1 | H5 | 120.067 | C2 | N3 | H6 | 112.943 | |
H4 | C1 | H5 | 119.859 |