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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -23.328213 |
Energy at 298.15K | -23.332140 |
HF Energy | -22.952374 |
Nuclear repulsion energy | 35.593991 |
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' | 3216 | 3064 | 7.84 | |||
2 | A' | 3088 | 2942 | 8.01 | |||
3 | A' | 3060 | 2915 | 23.18 | |||
4 | A' | 2053 | 1956 | 78.61 | |||
5 | A' | 1519 | 1447 | 14.70 | |||
6 | A' | 1429 | 1361 | 5.88 | |||
7 | A' | 1286 | 1226 | 4.04 | |||
8 | A' | 1087 | 1036 | 10.66 | |||
9 | A' | 934 | 890 | 1.15 | |||
10 | A' | 442 | 421 | 22.65 | |||
11 | A" | 3185 | 3035 | 10.73 | |||
12 | A" | 1517 | 1445 | 12.39 | |||
13 | A" | 1153 | 1099 | 2.90 | |||
14 | A" | 796 | 759 | 8.27 | |||
15 | A" | 198 | 188 | 2.29 |
A | B | C |
---|---|---|
1.89268 | 0.34859 | 0.31164 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.489 | 0.000 |
C2 | -0.829 | -0.789 | 0.000 |
N3 | 1.233 | 0.518 | 0.000 |
H4 | -0.549 | 1.445 | 0.000 |
H5 | -0.173 | -1.660 | 0.000 |
H6 | -1.469 | -0.804 | 0.887 |
H7 | -1.469 | -0.804 | -0.887 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5227 | 1.2335 | 1.1021 | 2.1561 | 2.1485 | 2.1485 | C2 | 1.5227 | 2.4409 | 2.2506 | 1.0907 | 1.0939 | 1.0939 | N3 | 1.2335 | 2.4409 | 2.0088 | 2.5925 | 3.1359 | 3.1359 | H4 | 1.1021 | 2.2506 | 2.0088 | 3.1275 | 2.5866 | 2.5866 | H5 | 2.1561 | 1.0907 | 2.5925 | 3.1275 | 1.7881 | 1.7881 | H6 | 2.1485 | 1.0939 | 3.1359 | 2.5866 | 1.7881 | 1.7743 | H7 | 2.1485 | 1.0939 | 3.1359 | 2.5866 | 1.7881 | 1.7743 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.083 | C1 | C2 | H6 | 109.297 | |
C1 | C2 | H7 | 109.297 | C2 | C1 | N3 | 124.309 | |
C2 | C1 | H4 | 117.151 | N3 | C1 | H4 | 118.540 | |
H5 | C2 | H6 | 109.870 | H5 | C2 | H7 | 109.870 | |
H6 | C2 | H7 | 108.395 |