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 | -261.446682 |
Energy at 298.15K | |
HF Energy | -260.576345 |
Nuclear repulsion energy | 161.423544 |
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 | 3282 | 3159 | ||||
2 | A1 | 1449 | 1395 | ||||
3 | A1 | 1317 | 1268 | ||||
4 | A1 | 1047 | 1008 | ||||
5 | A1 | 996 | 959 | ||||
6 | A1 | 863 | 830 | ||||
7 | A2 | 838 | 806 | ||||
8 | A2 | 625 | 601 | ||||
9 | B1 | 832 | 801 | ||||
10 | B1 | 620 | 597 | ||||
11 | B2 | 3266 | 3144 | ||||
12 | B2 | 1549 | 1491 | ||||
13 | B2 | 1174 | 1130 | ||||
14 | B2 | 943 | 907 | ||||
15 | B2 | 830 | 799 |
A | B | C |
---|---|---|
0.34201 | 0.31591 | 0.16422 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.140 |
N2 | 0.000 | 1.148 | 0.359 |
N3 | 0.000 | -1.148 | 0.359 |
C4 | 0.000 | 0.719 | -0.891 |
C5 | 0.000 | -0.719 | -0.891 |
H6 | 0.000 | 1.423 | -1.723 |
H7 | 0.000 | -1.423 | -1.723 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3884 | 1.3884 | 2.1550 | 2.1550 | 3.1977 | 3.1977 | N2 | 1.3884 | 2.2951 | 1.3216 | 2.2464 | 2.1003 | 3.3079 | N3 | 1.3884 | 2.2951 | 2.2464 | 1.3216 | 3.3079 | 2.1003 | C4 | 2.1550 | 1.3216 | 2.2464 | 1.4376 | 1.0900 | 2.2976 | C5 | 2.1550 | 2.2464 | 1.3216 | 1.4376 | 2.2976 | 1.0900 | H6 | 3.1977 | 2.1003 | 3.3079 | 1.0900 | 2.2976 | 2.8457 | H7 | 3.1977 | 3.3079 | 2.1003 | 2.2976 | 1.0900 | 2.8457 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.324 | O1 | N3 | C5 | 105.324 | |
N2 | O1 | N3 | 111.491 | N2 | C4 | C5 | 108.931 | |
N2 | C4 | H6 | 120.834 | N3 | C5 | C4 | 108.931 | |
N3 | C5 | H7 | 120.834 | C4 | C5 | H7 | 130.236 | |
C5 | C4 | H6 | 130.236 |