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 | -188.758377 |
Energy at 298.15K | -188.765741 |
HF Energy | -188.059673 |
Nuclear repulsion energy | 121.265185 |
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 | 3184 | 3073 | ||||
2 | A1 | 3041 | 2935 | ||||
3 | A1 | 1569 | 1514 | ||||
4 | A1 | 1463 | 1412 | ||||
5 | A1 | 1394 | 1345 | ||||
6 | A1 | 1085 | 1047 | ||||
7 | A1 | 881 | 850 | ||||
8 | A1 | 374 | 361 | ||||
9 | A2 | 3129 | 3020 | ||||
10 | A2 | 1479 | 1427 | ||||
11 | A2 | 1068 | 1031 | ||||
12 | A2 | 459 | 443 | ||||
13 | A2 | 55 | 53 | ||||
14 | B1 | 3125 | 3016 | ||||
15 | B1 | 1500 | 1448 | ||||
16 | B1 | 930 | 897 | ||||
17 | B1 | 218 | 210 | ||||
18 | B2 | 3183 | 3072 | ||||
19 | B2 | 3040 | 2934 | ||||
20 | B2 | 1455 | 1404 | ||||
21 | B2 | 1374 | 1326 | ||||
22 | B2 | 1170 | 1130 | ||||
23 | B2 | 967 | 933 | ||||
24 | B2 | 612 | 590 |
A | B | C |
---|---|---|
0.53040 | 0.22447 | 0.16791 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.631 | -0.794 |
N2 | 0.000 | -0.631 | -0.794 |
C3 | 0.000 | 1.353 | 0.509 |
C4 | 0.000 | -1.353 | 0.509 |
H5 | 0.000 | 2.430 | 0.288 |
H6 | 0.000 | -2.430 | 0.288 |
H7 | -0.897 | 1.102 | 1.107 |
H8 | 0.897 | 1.102 | 1.107 |
H9 | 0.897 | -1.102 | 1.107 |
H10 | -0.897 | -1.102 | 1.107 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2613 | 1.4895 | 2.3730 | 2.0995 | 3.2463 | 2.1535 | 2.1535 | 2.7233 | 2.7233 | N2 | 1.2613 | 2.3730 | 1.4895 | 3.2463 | 2.0995 | 2.7233 | 2.7233 | 2.1535 | 2.1535 | C3 | 1.4895 | 2.3730 | 2.7056 | 1.1000 | 3.7895 | 1.1065 | 1.1065 | 2.6806 | 2.6806 | C4 | 2.3730 | 1.4895 | 2.7056 | 3.7895 | 1.1000 | 2.6806 | 2.6806 | 1.1065 | 1.1065 | H5 | 2.0995 | 3.2463 | 1.1000 | 3.7895 | 4.8605 | 1.8000 | 1.8000 | 3.7349 | 3.7349 | H6 | 3.2463 | 2.0995 | 3.7895 | 1.1000 | 4.8605 | 3.7349 | 3.7349 | 1.8000 | 1.8000 | H7 | 2.1535 | 2.7233 | 1.1065 | 2.6806 | 1.8000 | 3.7349 | 1.7935 | 2.8410 | 2.2034 | H8 | 2.1535 | 2.7233 | 1.1065 | 2.6806 | 1.8000 | 3.7349 | 1.7935 | 2.2034 | 2.8410 | H9 | 2.7233 | 2.1535 | 2.6806 | 1.1065 | 3.7349 | 1.8000 | 2.8410 | 2.2034 | 1.7935 | H10 | 2.7233 | 2.1535 | 2.6806 | 1.1065 | 3.7349 | 1.8000 | 2.2034 | 2.8410 | 1.7935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.000 | N1 | C3 | H5 | 107.386 | |
N1 | C3 | H7 | 111.243 | N1 | C3 | H8 | 111.243 | |
N2 | N1 | C3 | 119.000 | N2 | C4 | H6 | 107.386 | |
N2 | C4 | H9 | 111.243 | N2 | C4 | H10 | 111.243 | |
H5 | C3 | H7 | 109.331 | H5 | C3 | H8 | 109.331 | |
H6 | C4 | H9 | 109.331 | H6 | C4 | H10 | 109.331 | |
H7 | C3 | H8 | 108.280 | H9 | C4 | H10 | 108.280 |