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 | -150.846418 |
Energy at 298.15K | -150.854366 |
HF Energy | -150.271169 |
Nuclear repulsion energy | 82.435369 |
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 | 3450 | 3374 | ||||
2 | A1 | 3050 | 2982 | ||||
3 | A1 | 1647 | 1610 | ||||
4 | A1 | 1473 | 1441 | ||||
5 | A1 | 1093 | 1069 | ||||
6 | A1 | 852 | 833 | ||||
7 | A1 | 445 | 435 | ||||
8 | A2 | 3542 | 3464 | ||||
9 | A2 | 1384 | 1353 | ||||
10 | A2 | 1063 | 1040 | ||||
11 | A2 | 248 | 243 | ||||
12 | B1 | 3541 | 3462 | ||||
13 | B1 | 3098 | 3029 | ||||
14 | B1 | 1359 | 1329 | ||||
15 | B1 | 842 | 824 | ||||
16 | B1 | 371 | 363 | ||||
17 | B2 | 3451 | 3374 | ||||
18 | B2 | 1639 | 1603 | ||||
19 | B2 | 1373 | 1342 | ||||
20 | B2 | 1085 | 1061 | ||||
21 | B2 | 803 | 786 |
A | B | C |
---|---|---|
1.15918 | 0.29792 | 0.26966 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.560 |
N2 | 0.000 | 1.271 | -0.185 |
N3 | 0.000 | -1.271 | -0.185 |
H4 | 0.890 | 0.000 | 1.213 |
H5 | -0.890 | 0.000 | 1.213 |
H6 | 0.820 | 1.320 | -0.797 |
H7 | -0.820 | 1.320 | -0.797 |
H8 | -0.820 | -1.320 | -0.797 |
H9 | 0.820 | -1.320 | -0.797 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4733 | 1.4733 | 1.1046 | 1.1046 | 2.0629 | 2.0629 | 2.0629 | 2.0629 | N2 | 1.4733 | 2.5423 | 2.0892 | 2.0892 | 1.0241 | 1.0241 | 2.7858 | 2.7858 | N3 | 1.4733 | 2.5423 | 2.0892 | 2.0892 | 2.7858 | 2.7858 | 1.0241 | 1.0241 | H4 | 1.1046 | 2.0892 | 2.0892 | 1.7807 | 2.4062 | 2.9511 | 2.9511 | 2.4062 | H5 | 1.1046 | 2.0892 | 2.0892 | 1.7807 | 2.9511 | 2.4062 | 2.4062 | 2.9511 | H6 | 2.0629 | 1.0241 | 2.7858 | 2.4062 | 2.9511 | 1.6393 | 3.1077 | 2.6402 | H7 | 2.0629 | 1.0241 | 2.7858 | 2.9511 | 2.4062 | 1.6393 | 2.6402 | 3.1077 | H8 | 2.0629 | 2.7858 | 1.0241 | 2.9511 | 2.4062 | 3.1077 | 2.6402 | 1.6393 | H9 | 2.0629 | 2.7858 | 1.0241 | 2.4062 | 2.9511 | 2.6402 | 3.1077 | 1.6393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.082 | C1 | N2 | H7 | 110.082 | |
C1 | N3 | H8 | 110.082 | C1 | N3 | H9 | 110.082 | |
N2 | C1 | N3 | 119.260 | N2 | C1 | H4 | 107.411 | |
N2 | C1 | H5 | 107.411 | N3 | C1 | H4 | 107.411 | |
N3 | C1 | H5 | 107.411 | H4 | C1 | H5 | 107.427 | |
H6 | N2 | H7 | 106.333 | H8 | N3 | H9 | 106.333 |