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 | -261.408738 |
Energy at 298.15K | |
HF Energy | -260.600435 |
Nuclear repulsion energy | 164.100211 |
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 | 3303 | 3154 | 0.17 | |||
2 | A1 | 1497 | 1430 | 16.45 | |||
3 | A1 | 1376 | 1314 | 3.68 | |||
4 | A1 | 1080 | 1031 | 18.69 | |||
5 | A1 | 1065 | 1017 | 7.54 | |||
6 | A1 | 940 | 897 | 25.06 | |||
7 | A2 | 872 | 833 | 0.00 | |||
8 | A2 | 653 | 624 | 0.00 | |||
9 | B1 | 861 | 822 | 42.36 | |||
10 | B1 | 654 | 624 | 0.61 | |||
11 | B2 | 3289 | 3141 | 0.03 | |||
12 | B2 | 1624 | 1551 | 0.21 | |||
13 | B2 | 1227 | 1172 | 5.15 | |||
14 | B2 | 1025 | 979 | 2.35 | |||
15 | B2 | 983 | 939 | 16.92 |
A | B | C |
---|---|---|
0.35249 | 0.32699 | 0.16963 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.118 |
N2 | 0.000 | 1.122 | 0.358 |
N3 | 0.000 | -1.122 | 0.358 |
C4 | 0.000 | 0.714 | -0.880 |
C5 | 0.000 | -0.714 | -0.880 |
H6 | 0.000 | 1.418 | -1.700 |
H7 | 0.000 | -1.418 | -1.700 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3549 | 1.3549 | 2.1213 | 2.1213 | 3.1542 | 3.1542 | N2 | 1.3549 | 2.2445 | 1.3041 | 2.2147 | 2.0794 | 3.2696 | N3 | 1.3549 | 2.2445 | 2.2147 | 1.3041 | 3.2696 | 2.0794 | C4 | 2.1213 | 1.3041 | 2.2147 | 1.4277 | 1.0809 | 2.2843 | C5 | 2.1213 | 2.2147 | 1.3041 | 1.4277 | 2.2843 | 1.0809 | H6 | 3.1542 | 2.0794 | 3.2696 | 1.0809 | 2.2843 | 2.8366 | H7 | 3.1542 | 3.2696 | 2.0794 | 2.2843 | 1.0809 | 2.8366 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.826 | O1 | N3 | C5 | 105.826 | |
N2 | O1 | N3 | 111.846 | N2 | C4 | C5 | 108.251 | |
N2 | C4 | H6 | 121.072 | N3 | C5 | C4 | 108.251 | |
N3 | C5 | H7 | 121.072 | C4 | C5 | H7 | 130.677 | |
C5 | C4 | H6 | 130.677 |