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 | -261.223912 |
Energy at 298.15K | |
HF Energy | -260.568100 |
Nuclear repulsion energy | 165.137216 |
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 | 3412 | 3153 | 1.22 | |||
2 | A1 | 1570 | 1451 | 12.80 | |||
3 | A1 | 1425 | 1317 | 4.66 | |||
4 | A1 | 1121 | 1036 | 34.06 | |||
5 | A1 | 1094 | 1011 | 1.50 | |||
6 | A1 | 975 | 901 | 25.72 | |||
7 | A2 | 962 | 889 | 0.00 | |||
8 | A2 | 686 | 634 | 0.00 | |||
9 | B1 | 917 | 847 | 34.35 | |||
10 | B1 | 685 | 633 | 1.02 | |||
11 | B2 | 3397 | 3139 | 0.15 | |||
12 | B2 | 1704 | 1575 | 0.03 | |||
13 | B2 | 1264 | 1168 | 3.56 | |||
14 | B2 | 1071 | 989 | 0.88 | |||
15 | B2 | 1013 | 936 | 24.38 |
A | B | C |
---|---|---|
0.35668 | 0.33119 | 0.17173 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.108 |
N2 | 0.000 | 1.112 | 0.359 |
N3 | 0.000 | -1.112 | 0.359 |
C4 | 0.000 | 0.713 | -0.875 |
C5 | 0.000 | -0.713 | -0.875 |
H6 | 0.000 | 1.418 | -1.695 |
H7 | 0.000 | -1.418 | -1.695 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3411 | 1.3411 | 2.1077 | 2.1077 | 3.1416 | 3.1416 | N2 | 1.3411 | 2.2243 | 1.2968 | 2.2033 | 2.0766 | 3.2588 | N3 | 1.3411 | 2.2243 | 2.2033 | 1.2968 | 3.2588 | 2.0766 | C4 | 2.1077 | 1.2968 | 2.2033 | 1.4264 | 1.0812 | 2.2834 | C5 | 2.1077 | 2.2033 | 1.2968 | 1.4264 | 2.2834 | 1.0812 | H6 | 3.1416 | 2.0766 | 3.2588 | 1.0812 | 2.2834 | 2.8356 | H7 | 3.1416 | 3.2588 | 2.0766 | 2.2834 | 1.0812 | 2.8356 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 106.058 | O1 | N3 | C5 | 106.058 | |
N2 | O1 | N3 | 112.048 | N2 | C4 | C5 | 107.918 | |
N2 | C4 | H6 | 121.413 | N3 | C5 | C4 | 107.918 | |
N3 | C5 | H7 | 121.413 | C4 | C5 | H7 | 130.670 | |
C5 | C4 | H6 | 130.670 |