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 | -207.289845 |
Energy at 298.15K | |
HF Energy | -206.672650 |
Nuclear repulsion energy | 104.019417 |
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' | 3293 | 3110 | 2.33 | |||
2 | A' | 3219 | 3040 | 3.96 | |||
3 | A' | 3196 | 3018 | 1.40 | |||
4 | A' | 1719 | 1623 | 1.47 | |||
5 | A' | 1623 | 1532 | 59.44 | |||
6 | A' | 1452 | 1371 | 10.83 | |||
7 | A' | 1314 | 1241 | 0.72 | |||
8 | A' | 1183 | 1117 | 45.15 | |||
9 | A' | 917 | 866 | 22.00 | |||
10 | A' | 618 | 583 | 1.43 | |||
11 | A' | 353 | 333 | 1.46 | |||
12 | A" | 1004 | 948 | 46.32 | |||
13 | A" | 978 | 923 | 13.05 | |||
14 | A" | 679 | 641 | 0.87 | |||
15 | A" | 164 | 155 | 0.02 |
A | B | C |
---|---|---|
1.74353 | 0.16819 | 0.15339 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.205 | 1.232 | 0.000 |
C2 | 0.000 | 0.649 | 0.000 |
N3 | -0.035 | -0.791 | 0.000 |
O4 | -1.181 | -1.231 | 0.000 |
H5 | 2.106 | 0.624 | 0.000 |
H6 | 1.318 | 2.312 | 0.000 |
H7 | -0.961 | 1.164 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3381 | 2.3723 | 3.4286 | 1.0873 | 1.0862 | 2.1663 | C2 | 1.3381 | 1.4406 | 2.2202 | 2.1064 | 2.1221 | 1.0896 | N3 | 2.3723 | 1.4406 | 1.2276 | 2.5664 | 3.3853 | 2.1627 | O4 | 3.4286 | 2.2202 | 1.2276 | 3.7744 | 4.3358 | 2.4046 | H5 | 1.0873 | 2.1064 | 2.5664 | 3.7744 | 1.8628 | 3.1139 | H6 | 1.0862 | 2.1221 | 3.3853 | 4.3358 | 1.8628 | 2.5520 | H7 | 2.1663 | 1.0896 | 2.1627 | 2.4046 | 3.1139 | 2.5520 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 117.198 | C1 | C2 | H7 | 126.019 | |
C2 | C1 | H5 | 120.204 | C2 | C1 | H6 | 121.825 | |
C2 | N3 | O4 | 112.385 | N3 | C2 | H7 | 116.784 | |
H5 | C1 | H6 | 117.971 |