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 | -244.545394 |
Energy at 298.15K | |
HF Energy | -243.845494 |
Nuclear repulsion energy | 122.956792 |
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' | 3813 | 3813 | ||||
2 | A' | 3799 | 3799 | ||||
3 | A' | 3649 | 3649 | ||||
4 | A' | 1882 | 1882 | ||||
5 | A' | 1612 | 1612 | ||||
6 | A' | 1458 | 1458 | ||||
7 | A' | 1259 | 1259 | ||||
8 | A' | 1082 | 1082 | ||||
9 | A' | 967 | 967 | ||||
10 | A' | 587 | 587 | ||||
11 | A' | 486 | 486 | ||||
12 | A" | 784 | 784 | ||||
13 | A" | 592 | 592 | ||||
14 | A" | 478 | 478 | ||||
15 | A" | 377i | 377i |
A | B | C |
---|---|---|
0.38178 | 0.36002 | 0.18529 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.133 | 0.000 |
O2 | -0.045 | 1.349 | 0.000 |
N3 | 1.134 | -0.627 | 0.000 |
O4 | -1.105 | -0.671 | 0.000 |
H5 | 2.027 | -0.154 | 0.000 |
H6 | 1.084 | -1.636 | 0.000 |
H7 | -1.849 | -0.047 | 0.000 |
C1 | O2 | N3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2160 | 1.3651 | 1.3665 | 2.0476 | 2.0755 | 1.8577 | O2 | 1.2160 | 2.3005 | 2.2804 | 2.5601 | 3.1916 | 2.2806 | N3 | 1.3651 | 2.3005 | 2.2392 | 1.0107 | 1.0109 | 3.0387 | O4 | 1.3665 | 2.2804 | 2.2392 | 3.1745 | 2.3926 | 0.9709 | H5 | 2.0476 | 2.5601 | 1.0107 | 3.1745 | 1.7569 | 3.8777 | H6 | 2.0755 | 3.1916 | 1.0109 | 2.3926 | 1.7569 | 3.3361 | H7 | 1.8577 | 2.2806 | 3.0387 | 0.9709 | 3.8777 | 3.3361 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 118.285 | C1 | N3 | H6 | 121.016 | |
C1 | O4 | H7 | 103.986 | O2 | C1 | N3 | 125.969 | |
O2 | C1 | O4 | 123.915 | N3 | C1 | O4 | 110.116 | |
H5 | N3 | H6 | 120.698 |