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 | -22.564492 |
Energy at 298.15K | -22.566979 |
HF Energy | -22.274424 |
Nuclear repulsion energy | 30.983354 |
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' | 3409 | 3327 | 7.57 | |||
2 | A' | 3127 | 3052 | 4.37 | |||
3 | A' | 1989 | 1941 | 248.40 | |||
4 | A' | 1461 | 1426 | 8.78 | |||
5 | A' | 1079 | 1053 | 1.12 | |||
6 | A' | 955 | 932 | 375.40 | |||
7 | A' | 722 | 705 | 144.95 | |||
8 | A' | 427 | 417 | 22.15 | |||
9 | A" | 3241 | 3164 | 1.39 | |||
10 | A" | 1042 | 1017 | 0.01 | |||
11 | A" | 920 | 898 | 77.78 | |||
12 | A" | 392 | 382 | 3.12 |
A | B | C |
---|---|---|
6.80030 | 0.30360 | 0.29773 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.672 | -1.107 | 0.000 |
C2 | 0.000 | 0.065 | 0.000 |
N3 | -0.789 | 1.055 | 0.000 |
H4 | 0.954 | -1.578 | 0.941 |
H5 | 0.954 | -1.578 | -0.941 |
H6 | -0.417 | 2.018 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3510 | 2.6095 | 1.0896 | 1.0896 | 3.3090 | C2 | 1.3510 | 1.2660 | 2.1200 | 2.1200 | 1.9967 | N3 | 2.6095 | 1.2660 | 3.2948 | 3.2948 | 1.0317 | H4 | 1.0896 | 2.1200 | 3.2948 | 1.8829 | 3.9613 | H5 | 1.0896 | 2.1200 | 3.2948 | 1.8829 | 3.9613 | H6 | 3.3090 | 1.9967 | 1.0317 | 3.9613 | 3.9613 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 171.284 | C2 | C1 | H4 | 120.225 | |
C2 | C1 | H5 | 120.225 | C2 | N3 | H6 | 120.336 | |
H4 | C1 | H5 | 119.538 |