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 | -261.409464 |
Energy at 298.15K | |
HF Energy | -260.581757 |
Nuclear repulsion energy | 162.493729 |
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 | 3302 | 3302 | 0.43 | |||
2 | A1 | 1493 | 1493 | 17.42 | |||
3 | A1 | 1351 | 1351 | 4.13 | |||
4 | A1 | 1057 | 1057 | 2.05 | |||
5 | A1 | 1028 | 1028 | 17.61 | |||
6 | A1 | 896 | 896 | 24.15 | |||
7 | A2 | 911 | 911 | 0.00 | |||
8 | A2 | 644 | 644 | 0.00 | |||
9 | B1 | 863 | 863 | 38.00 | |||
10 | B1 | 633 | 633 | 1.32 | |||
11 | B2 | 3288 | 3288 | 0.07 | |||
12 | B2 | 1604 | 1604 | 0.03 | |||
13 | B2 | 1203 | 1203 | 3.12 | |||
14 | B2 | 961 | 961 | 20.18 | |||
15 | B2 | 915 | 915 | 0.08 |
A | B | C |
---|---|---|
0.34649 | 0.31996 | 0.16635 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.132 |
N2 | 0.000 | 1.137 | 0.357 |
N3 | 0.000 | -1.137 | 0.357 |
C4 | 0.000 | 0.719 | -0.886 |
C5 | 0.000 | -0.719 | -0.886 |
H6 | 0.000 | 1.422 | -1.715 |
H7 | 0.000 | -1.422 | -1.715 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3757 | 1.3757 | 2.1417 | 2.1417 | 3.1823 | 3.1823 | N2 | 1.3757 | 2.2740 | 1.3114 | 2.2337 | 2.0920 | 3.2930 | N3 | 1.3757 | 2.2740 | 2.2337 | 1.3114 | 3.2930 | 2.0920 | C4 | 2.1417 | 1.3114 | 2.2337 | 1.4379 | 1.0873 | 2.2960 | C5 | 2.1417 | 2.2337 | 1.3114 | 1.4379 | 2.2960 | 1.0873 | H6 | 3.1823 | 2.0920 | 3.2930 | 1.0873 | 2.2960 | 2.8439 | H7 | 3.1823 | 3.2930 | 2.0920 | 2.2960 | 1.0873 | 2.8439 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.669 | O1 | N3 | C5 | 105.669 | |
N2 | O1 | N3 | 111.484 | N2 | C4 | C5 | 108.589 | |
N2 | C4 | H6 | 121.129 | N3 | C5 | C4 | 108.589 | |
N3 | C5 | H7 | 121.129 | C4 | C5 | H7 | 130.282 | |
C5 | C4 | H6 | 130.282 |