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 | -207.444080 |
Energy at 298.15K | |
HF Energy | -206.742917 |
Nuclear repulsion energy | 103.966652 |
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' | 3275 | 3154 | ||||
2 | A' | 3190 | 3073 | ||||
3 | A' | 3170 | 3053 | ||||
4 | A' | 1661 | 1600 | ||||
5 | A' | 1513 | 1458 | ||||
6 | A' | 1430 | 1377 | ||||
7 | A' | 1295 | 1247 | ||||
8 | A' | 1142 | 1100 | ||||
9 | A' | 884 | 852 | ||||
10 | A' | 606 | 583 | ||||
11 | A' | 350 | 337 | ||||
12 | A" | 966 | 931 | ||||
13 | A" | 862 | 830 | ||||
14 | A" | 636 | 612 | ||||
15 | A" | 134 | 129 |
A | B | C |
---|---|---|
1.74699 | 0.16774 | 0.15305 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.209 | 1.231 | 0.000 |
C2 | 0.000 | 0.653 | 0.000 |
N3 | -0.038 | -0.789 | 0.000 |
O4 | -1.182 | -1.234 | 0.000 |
H5 | 2.100 | 0.613 | 0.000 |
H6 | 1.325 | 2.307 | 0.000 |
H7 | -0.956 | 1.171 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3400 | 2.3739 | 3.4340 | 1.0846 | 1.0828 | 2.1654 | C2 | 1.3400 | 1.4424 | 2.2266 | 2.1008 | 2.1198 | 1.0871 | N3 | 2.3739 | 1.4424 | 1.2271 | 2.5573 | 3.3833 | 2.1642 | O4 | 3.4340 | 2.2266 | 1.2271 | 3.7663 | 4.3391 | 2.4159 | H5 | 1.0846 | 2.1008 | 2.5573 | 3.7663 | 1.8632 | 3.1066 | H6 | 1.0828 | 2.1198 | 3.3833 | 4.3391 | 1.8632 | 2.5483 | H7 | 2.1654 | 1.0871 | 2.1642 | 2.4159 | 3.1066 | 2.5483 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 117.073 | C1 | C2 | H7 | 125.980 | |
C2 | C1 | H5 | 119.727 | C2 | C1 | H6 | 121.720 | |
C2 | N3 | O4 | 112.796 | N3 | C2 | H7 | 116.947 | |
H5 | C1 | H6 | 118.553 |