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 | -132.276765 |
Energy at 298.15K | -132.279273 |
HF Energy | -131.829233 |
Nuclear repulsion energy | 60.572624 |
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' | 3181 | 3043 | 1.44 | |||
2 | A' | 3086 | 2952 | 20.66 | |||
3 | A' | 1985 | 1899 | 245.10 | |||
4 | A' | 1520 | 1454 | 0.08 | |||
5 | A' | 1231 | 1178 | 17.33 | |||
6 | A' | 919 | 880 | 398.47 | |||
7 | A' | 762 | 729 | 68.22 | |||
8 | A' | 475 | 454 | 35.14 | |||
9 | A" | 3300 | 3157 | 2.56 | |||
10 | A" | 1156 | 1106 | 9.12 | |||
11 | A" | 977 | 934 | 10.32 | |||
12 | A" | 332 | 317 | 2.66 |
A | B | C |
---|---|---|
6.22548 | 0.34775 | 0.34100 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.154 | -1.174 | 0.000 |
N2 | 0.000 | 0.100 | 0.000 |
C3 | -0.318 | 1.294 | 0.000 |
H4 | 0.222 | -1.706 | 0.954 |
H5 | 0.222 | -1.706 | -0.954 |
H6 | 0.541 | 1.996 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2839 | 2.5127 | 1.0941 | 1.0941 | 3.1939 | N2 | 1.2839 | 1.2350 | 2.0549 | 2.0549 | 1.9715 | C3 | 2.5127 | 1.2350 | 3.1938 | 3.1938 | 1.1101 | H4 | 1.0941 | 2.0549 | 3.1938 | 1.9074 | 3.8365 | H5 | 1.0941 | 2.0549 | 3.1938 | 1.9074 | 3.8365 | H6 | 3.1939 | 1.9715 | 1.1101 | 3.8365 | 3.8365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 171.962 | N2 | C1 | H4 | 119.348 | |
N2 | C1 | H5 | 119.348 | N2 | C3 | H6 | 114.324 | |
H4 | C1 | H5 | 121.303 |