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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -261.589642 |
Energy at 298.15K | |
HF Energy | -260.637869 |
Nuclear repulsion energy | 164.191717 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3315 | 3120 | 0.49 | |||
2 | A1 | 1504 | 1416 | 15.11 | |||
3 | A1 | 1372 | 1291 | 4.63 | |||
4 | A1 | 1071 | 1008 | 3.78 | |||
5 | A1 | 1052 | 991 | 18.77 | |||
6 | A1 | 922 | 868 | 22.88 | |||
7 | A2 | 930 | 875 | 0.00 | |||
8 | A2 | 662 | 624 | 0.00 | |||
9 | B1 | 885 | 833 | 37.66 | |||
10 | B1 | 653 | 614 | 1.46 | |||
11 | B2 | 3301 | 3107 | 0.09 | |||
12 | B2 | 1627 | 1531 | 0.16 | |||
13 | B2 | 1228 | 1156 | 3.53 | |||
14 | B2 | 975 | 918 | 22.01 | |||
15 | B2 | 958 | 902 | 0.55 |
A | B | C |
---|---|---|
0.35322 | 0.32713 | 0.16984 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.121 |
N2 | 0.000 | 1.124 | 0.354 |
N3 | 0.000 | -1.124 | 0.354 |
C4 | 0.000 | 0.712 | -0.877 |
C5 | 0.000 | -0.712 | -0.877 |
H6 | 0.000 | 1.406 | -1.697 |
H7 | 0.000 | -1.406 | -1.697 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3610 | 1.3610 | 2.1214 | 2.1214 | 3.1495 | 3.1495 | N2 | 1.3610 | 2.2483 | 1.2984 | 2.2104 | 2.0702 | 3.2572 | N3 | 1.3610 | 2.2483 | 2.2104 | 1.2984 | 3.2572 | 2.0702 | C4 | 2.1214 | 1.2984 | 2.2104 | 1.4233 | 1.0744 | 2.2711 | C5 | 2.1214 | 2.2104 | 1.2984 | 1.4233 | 2.2711 | 1.0744 | H6 | 3.1495 | 2.0702 | 3.2572 | 1.0744 | 2.2711 | 2.8126 | H7 | 3.1495 | 3.2572 | 2.0702 | 2.2711 | 1.0744 | 2.8126 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.793 | O1 | N3 | C5 | 105.793 | |
N2 | O1 | N3 | 111.371 | N2 | C4 | C5 | 108.522 | |
N2 | C4 | H6 | 121.201 | N3 | C5 | C4 | 108.522 | |
N3 | C5 | H7 | 121.201 | C4 | C5 | H7 | 130.278 | |
C5 | C4 | H6 | 130.278 |