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 | -131.336651 |
Energy at 298.15K | -131.339258 |
HF Energy | -131.012312 |
Nuclear repulsion energy | 60.688189 |
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' | 3347 | 3217 | 2.78 | |||
2 | A' | 3086 | 2966 | 54.88 | |||
3 | A' | 1685 | 1619 | 4.48 | |||
4 | A' | 1379 | 1326 | 17.73 | |||
5 | A' | 1021 | 981 | 2.01 | |||
6 | A' | 778 | 747 | 6.11 | |||
7 | A' | 589 | 566 | 86.11 | |||
8 | A" | 3287 | 3159 | 6.24 | |||
9 | A" | 1126 | 1082 | 32.06 | |||
10 | A" | 999 | 960 | 19.33 | |||
11 | A" | 712 | 684 | 3.17 | |||
12 | A" | 459 | 441 | 2.47 |
A | B | C |
---|---|---|
1.03373 | 0.69942 | 0.43740 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.039 | 0.975 | 0.000 |
C2 | -0.039 | -0.512 | 0.649 |
C3 | -0.039 | -0.512 | -0.649 |
H4 | 0.973 | 1.253 | 0.000 |
H5 | -0.116 | -0.970 | 1.618 |
H6 | -0.116 | -0.970 | -1.618 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.6225 | 1.6225 | 1.0491 | 2.5311 | 2.5311 | C2 | 1.6225 | 1.2972 | 2.1355 | 1.0746 | 2.3135 | C3 | 1.6225 | 1.2972 | 2.1355 | 2.3135 | 1.0746 | H4 | 1.0491 | 2.1355 | 2.1355 | 2.9570 | 2.9570 | H5 | 2.5311 | 1.0746 | 2.3135 | 2.9570 | 3.2357 | H6 | 2.5311 | 2.3135 | 1.0746 | 2.9570 | 3.2357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 66.437 | N1 | C2 | H5 | 138.676 | |
N1 | C3 | C2 | 66.437 | N1 | C3 | H6 | 138.676 | |
C2 | N1 | C3 | 47.126 | C2 | N1 | H4 | 104.059 | |
C2 | C3 | H6 | 154.412 | C3 | N1 | H4 | 104.059 | |
C3 | C2 | H5 | 154.412 |