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 | -261.484766 |
Energy at 298.15K | |
HF Energy | -260.597310 |
Nuclear repulsion energy | 162.160335 |
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 | 3283 | 3184 | ||||
2 | A1 | 1416 | 1373 | ||||
3 | A1 | 1307 | 1268 | ||||
4 | A1 | 1059 | 1027 | ||||
5 | A1 | 1009 | 979 | ||||
6 | A1 | 880 | 853 | ||||
7 | A2 | 841 | 815 | ||||
8 | A2 | 627 | 608 | ||||
9 | B1 | 832 | 807 | ||||
10 | B1 | 639 | 619 | ||||
11 | B2 | 3268 | 3169 | ||||
12 | B2 | 1515 | 1469 | ||||
13 | B2 | 1177 | 1141 | ||||
14 | B2 | 949 | 920 | ||||
15 | B2 | 849 | 824 |
A | B | C |
---|---|---|
0.34456 | 0.31942 | 0.16576 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.133 |
N2 | 0.000 | 1.143 | 0.361 |
N3 | 0.000 | -1.143 | 0.361 |
C4 | 0.000 | 0.712 | -0.890 |
C5 | 0.000 | -0.712 | -0.890 |
H6 | 0.000 | 1.412 | -1.715 |
H7 | 0.000 | -1.412 | -1.715 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3791 | 1.3791 | 2.1442 | 2.1442 | 3.1788 | 3.1788 | N2 | 1.3791 | 2.2856 | 1.3224 | 2.2372 | 2.0932 | 3.2921 | N3 | 1.3791 | 2.2856 | 2.2372 | 1.3224 | 3.2921 | 2.0932 | C4 | 2.1442 | 1.3224 | 2.2372 | 1.4246 | 1.0823 | 2.2794 | C5 | 2.1442 | 2.2372 | 1.3224 | 1.4246 | 2.2794 | 1.0823 | H6 | 3.1788 | 2.0932 | 3.2921 | 1.0823 | 2.2794 | 2.8249 | H7 | 3.1788 | 3.2921 | 2.0932 | 2.2794 | 1.0823 | 2.8249 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.042 | O1 | N3 | C5 | 105.042 | |
N2 | O1 | N3 | 111.920 | N2 | C4 | C5 | 108.998 | |
N2 | C4 | H6 | 120.697 | N3 | C5 | C4 | 108.998 | |
N3 | C5 | H7 | 120.697 | C4 | C5 | H7 | 130.305 | |
C5 | C4 | H6 | 130.305 |