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 | -261.400029 |
Energy at 298.15K | |
HF Energy | -260.583000 |
Nuclear repulsion energy | 163.025103 |
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 | 3329 | 3329 | 0.66 | |||
2 | A1 | 1498 | 1498 | 18.84 | |||
3 | A1 | 1361 | 1361 | 2.34 | |||
4 | A1 | 1067 | 1067 | 5.55 | |||
5 | A1 | 1050 | 1050 | 19.81 | |||
6 | A1 | 920 | 920 | 23.50 | |||
7 | A2 | 915 | 915 | 0.00 | |||
8 | A2 | 651 | 651 | 0.00 | |||
9 | B1 | 869 | 869 | 38.63 | |||
10 | B1 | 642 | 642 | 1.24 | |||
11 | B2 | 3315 | 3315 | 0.11 | |||
12 | B2 | 1613 | 1613 | 0.07 | |||
13 | B2 | 1214 | 1214 | 3.24 | |||
14 | B2 | 992 | 992 | 6.05 | |||
15 | B2 | 969 | 969 | 13.93 |
A | B | C |
---|---|---|
0.34784 | 0.32281 | 0.16743 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.126 |
N2 | 0.000 | 1.131 | 0.360 |
N3 | 0.000 | -1.131 | 0.360 |
C4 | 0.000 | 0.717 | -0.885 |
C5 | 0.000 | -0.717 | -0.885 |
H6 | 0.000 | 1.422 | -1.711 |
H7 | 0.000 | -1.422 | -1.711 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3657 | 1.3657 | 2.1356 | 2.1356 | 3.1734 | 3.1734 | N2 | 1.3657 | 2.2612 | 1.3122 | 2.2283 | 2.0910 | 3.2870 | N3 | 1.3657 | 2.2612 | 2.2283 | 1.3122 | 3.2870 | 2.0910 | C4 | 2.1356 | 1.3122 | 2.2283 | 1.4345 | 1.0854 | 2.2932 | C5 | 2.1356 | 2.2283 | 1.3122 | 1.4345 | 2.2932 | 1.0854 | H6 | 3.1734 | 2.0910 | 3.2870 | 1.0854 | 2.2932 | 2.8446 | H7 | 3.1734 | 3.2870 | 2.0910 | 2.2932 | 1.0854 | 2.8446 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.765 | O1 | N3 | C5 | 105.765 | |
N2 | O1 | N3 | 111.749 | N2 | C4 | C5 | 108.361 | |
N2 | C4 | H6 | 121.129 | N3 | C5 | C4 | 108.361 | |
N3 | C5 | H7 | 121.129 | C4 | C5 | H7 | 130.510 | |
C5 | C4 | H6 | 130.510 |