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 | -261.400444 |
Energy at 298.15K | |
HF Energy | -260.582710 |
Nuclear repulsion energy | 162.929080 |
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 | 916 | 916 | 22.68 | |||
2 | ?a | 915 | 915 | 0.00 | |||
3 | A1 | 3309 | 3309 | 0.46 | |||
4 | A1 | 1488 | 1488 | 19.58 | |||
5 | A1 | 1358 | 1358 | 2.44 | |||
6 | A1 | 1065 | 1065 | 4.18 | |||
7 | A1 | 1044 | 1044 | 20.45 | |||
8 | A2 | 649 | 649 | 0.00 | |||
9 | B1 | 866 | 866 | 37.85 | |||
10 | B1 | 642 | 642 | 1.30 | |||
11 | B2 | 3295 | 3295 | 0.10 | |||
12 | B2 | 1606 | 1606 | 0.03 | |||
13 | B2 | 1211 | 1211 | 3.54 | |||
14 | B2 | 989 | 989 | 5.19 | |||
15 | B2 | 964 | 964 | 13.61 |
A | B | C |
---|---|---|
0.34751 | 0.32242 | 0.16725 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.127 |
N2 | 0.000 | 1.132 | 0.360 |
N3 | 0.000 | -1.132 | 0.360 |
C4 | 0.000 | 0.717 | -0.886 |
C5 | 0.000 | -0.717 | -0.886 |
H6 | 0.000 | 1.423 | -1.712 |
H7 | 0.000 | -1.423 | -1.712 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3672 | 1.3672 | 2.1366 | 2.1366 | 3.1759 | 3.1759 | N2 | 1.3672 | 2.2632 | 1.3126 | 2.2291 | 2.0925 | 3.2892 | N3 | 1.3672 | 2.2632 | 2.2291 | 1.3126 | 3.2892 | 2.0925 | C4 | 2.1366 | 1.3126 | 2.2291 | 1.4342 | 1.0870 | 2.2941 | C5 | 2.1366 | 2.2291 | 1.3126 | 1.4342 | 2.2941 | 1.0870 | H6 | 3.1759 | 2.0925 | 3.2892 | 1.0870 | 2.2941 | 2.8458 | H7 | 3.1759 | 3.2892 | 2.0925 | 2.2941 | 1.0870 | 2.8458 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.727 | O1 | N3 | C5 | 105.727 | |
N2 | O1 | N3 | 111.727 | N2 | C4 | C5 | 108.410 | |
N2 | C4 | H6 | 121.100 | N3 | C5 | C4 | 108.410 | |
N3 | C5 | H7 | 121.100 | C4 | C5 | H7 | 130.491 | |
C5 | C4 | H6 | 130.491 |