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 | -22.758807 |
Energy at 298.15K | -22.761272 |
HF Energy | -22.344945 |
Nuclear repulsion energy | 31.437799 |
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' | 3479 | 3315 | 13.55 | |||
2 | A' | 3204 | 3053 | 7.11 | |||
3 | A' | 2050 | 1953 | 271.73 | |||
4 | A' | 1452 | 1383 | 4.47 | |||
5 | A' | 1126 | 1072 | 33.37 | |||
6 | A' | 1051 | 1002 | 204.64 | |||
7 | A' | 647 | 617 | 124.10 | |||
8 | A' | 435 | 415 | 21.39 | |||
9 | A" | 3314 | 3158 | 0.31 | |||
10 | A" | 1010 | 963 | 0.01 | |||
11 | A" | 914 | 871 | 60.48 | |||
12 | A" | 401 | 382 | 1.16 |
A | B | C |
---|---|---|
6.58408 | 0.31421 | 0.30849 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.349 | -1.222 | 0.000 |
C2 | 0.000 | 0.061 | 0.000 |
N3 | -0.477 | 1.214 | 0.000 |
H4 | 0.505 | -1.740 | 0.939 |
H5 | 0.505 | -1.740 | -0.939 |
H6 | 0.237 | 1.952 | 0.000 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3293 | 2.5718 | 1.0837 | 1.0837 | 3.1754 | C2 | 1.3293 | 1.2477 | 2.0925 | 2.0925 | 1.9055 | N3 | 2.5718 | 1.2477 | 3.2509 | 3.2509 | 1.0267 | H4 | 1.0837 | 2.0925 | 3.2509 | 1.8784 | 3.8184 | H5 | 1.0837 | 2.0925 | 3.2509 | 1.8784 | 3.8184 | H6 | 3.1754 | 1.9055 | 1.0267 | 3.8184 | 3.8184 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 172.739 | C2 | C1 | H4 | 119.922 | |
C2 | C1 | H5 | 119.922 | C2 | N3 | H6 | 113.469 | |
H4 | C1 | H5 | 120.135 |