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 | -188.829821 |
Energy at 298.15K | |
HF Energy | -188.106143 |
Nuclear repulsion energy | 121.752600 |
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 | 3180 | 3062 | ||||
2 | A1 | 3041 | 2928 | ||||
3 | A1 | 1546 | 1489 | ||||
4 | A1 | 1480 | 1425 | ||||
5 | A1 | 1430 | 1377 | ||||
6 | A1 | 1105 | 1064 | ||||
7 | A1 | 866 | 834 | ||||
8 | A1 | 377 | 363 | ||||
9 | A2 | 3120 | 3004 | ||||
10 | A2 | 1479 | 1424 | ||||
11 | A2 | 1046 | 1007 | ||||
12 | A2 | 449 | 432 | ||||
13 | A2 | 161i | 155i | ||||
14 | B1 | 3117 | 3001 | ||||
15 | B1 | 1510 | 1454 | ||||
16 | B1 | 954 | 919 | ||||
17 | B1 | 219 | 211 | ||||
18 | B2 | 3179 | 3061 | ||||
19 | B2 | 3039 | 2926 | ||||
20 | B2 | 1475 | 1420 | ||||
21 | B2 | 1404 | 1352 | ||||
22 | B2 | 1185 | 1141 | ||||
23 | B2 | 954 | 918 | ||||
24 | B2 | 602 | 579 |
A | B | C |
---|---|---|
0.53447 | 0.22562 | 0.16878 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.628 | 0.791 |
N2 | 0.000 | -0.628 | 0.791 |
C3 | 0.000 | 1.351 | -0.509 |
C4 | 0.000 | -1.351 | -0.509 |
H5 | 0.000 | 2.416 | -0.285 |
H6 | 0.000 | -2.416 | -0.285 |
H7 | 0.889 | 1.103 | -1.098 |
H8 | -0.889 | 1.103 | -1.098 |
H9 | -0.889 | -1.103 | -1.098 |
H10 | 0.889 | -1.103 | -1.098 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2558 | 1.4880 | 2.3681 | 2.0869 | 3.2284 | 2.1410 | 2.1410 | 2.7118 | 2.7118 | N2 | 1.2558 | 2.3681 | 1.4880 | 3.2284 | 2.0869 | 2.7118 | 2.7118 | 2.1410 | 2.1410 | C3 | 1.4880 | 2.3681 | 2.7025 | 1.0879 | 3.7737 | 1.0949 | 1.0949 | 2.6758 | 2.6758 | C4 | 2.3681 | 1.4880 | 2.7025 | 3.7737 | 1.0879 | 2.6758 | 2.6758 | 1.0949 | 1.0949 | H5 | 2.0869 | 3.2284 | 1.0879 | 3.7737 | 4.8317 | 1.7818 | 1.7818 | 3.7192 | 3.7192 | H6 | 3.2284 | 2.0869 | 3.7737 | 1.0879 | 4.8317 | 3.7192 | 3.7192 | 1.7818 | 1.7818 | H7 | 2.1410 | 2.7118 | 1.0949 | 2.6758 | 1.7818 | 3.7192 | 1.7788 | 2.8336 | 2.2058 | H8 | 2.1410 | 2.7118 | 1.0949 | 2.6758 | 1.7818 | 3.7192 | 1.7788 | 2.2058 | 2.8336 | H9 | 2.7118 | 2.1410 | 2.6758 | 1.0949 | 3.7192 | 1.7818 | 2.8336 | 2.2058 | 1.7788 | H10 | 2.7118 | 2.1410 | 2.6758 | 1.0949 | 3.7192 | 1.7818 | 2.2058 | 2.8336 | 1.7788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.087 | N1 | C3 | H5 | 107.207 | |
N1 | C3 | H7 | 111.060 | N1 | C3 | H8 | 111.060 | |
N2 | N1 | C3 | 119.087 | N2 | C4 | H6 | 107.207 | |
N2 | C4 | H9 | 111.060 | N2 | C4 | H10 | 111.060 | |
H5 | C3 | H7 | 109.426 | H5 | C3 | H8 | 109.426 | |
H6 | C4 | H9 | 109.426 | H6 | C4 | H10 | 109.426 | |
H7 | C3 | H8 | 108.635 | H9 | C4 | H10 | 108.635 |