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 | -150.919502 |
Energy at 298.15K | -150.927533 |
HF Energy | -150.305487 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 83.391724 |
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 | 3524 | 3346 | 0.12 | |||
2 | A1 | 3106 | 2949 | 32.53 | |||
3 | A1 | 1665 | 1581 | 41.44 | |||
4 | A1 | 1509 | 1433 | 0.05 | |||
5 | A1 | 1121 | 1064 | 33.60 | |||
6 | A1 | 869 | 825 | 0.50 | |||
7 | A1 | 459 | 436 | 4.28 | |||
8 | A2 | 3624 | 3441 | 0.00 | |||
9 | A2 | 1413 | 1341 | 0.00 | |||
10 | A2 | 1080 | 1026 | 0.00 | |||
11 | A2 | 266 | 253 | 0.00 | |||
12 | B1 | 3621 | 3438 | 2.95 | |||
13 | B1 | 3160 | 3000 | 20.99 | |||
14 | B1 | 1378 | 1309 | 0.60 | |||
15 | B1 | 858 | 814 | 0.69 | |||
16 | B1 | 393 | 374 | 85.50 | |||
17 | B2 | 3525 | 3347 | 2.41 | |||
18 | B2 | 1655 | 1571 | 3.51 | |||
19 | B2 | 1397 | 1326 | 18.06 | |||
20 | B2 | 1109 | 1053 | 68.52 | |||
21 | B2 | 810 | 769 | 403.42 |
A | B | C |
---|---|---|
1.18602 | 0.30481 | 0.27577 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.554 |
N2 | 0.000 | 1.257 | -0.183 |
N3 | 0.000 | -1.257 | -0.183 |
H4 | 0.876 | 0.000 | 1.200 |
H5 | -0.876 | 0.000 | 1.200 |
H6 | 0.811 | 1.303 | -0.788 |
H7 | -0.811 | 1.303 | -0.788 |
H8 | -0.811 | -1.303 | -0.788 |
H9 | 0.811 | -1.303 | -0.788 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4574 | 1.4574 | 1.0883 | 1.0883 | 2.0388 | 2.0388 | 2.0388 | 2.0388 | N2 | 1.4574 | 2.5144 | 2.0643 | 2.0643 | 1.0126 | 1.0126 | 2.7528 | 2.7528 | N3 | 1.4574 | 2.5144 | 2.0643 | 2.0643 | 2.7528 | 2.7528 | 1.0126 | 1.0126 | H4 | 1.0883 | 2.0643 | 2.0643 | 1.7512 | 2.3782 | 2.9147 | 2.9147 | 2.3782 | H5 | 1.0883 | 2.0643 | 2.0643 | 1.7512 | 2.9147 | 2.3782 | 2.3782 | 2.9147 | H6 | 2.0388 | 1.0126 | 2.7528 | 2.3782 | 2.9147 | 1.6215 | 3.0694 | 2.6061 | H7 | 2.0388 | 1.0126 | 2.7528 | 2.9147 | 2.3782 | 1.6215 | 2.6061 | 3.0694 | H8 | 2.0388 | 2.7528 | 1.0126 | 2.9147 | 2.3782 | 3.0694 | 2.6061 | 1.6215 | H9 | 2.0388 | 2.7528 | 1.0126 | 2.3782 | 2.9147 | 2.6061 | 3.0694 | 1.6215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.952 | C1 | N2 | H7 | 109.952 | |
C1 | N3 | H8 | 109.952 | C1 | N3 | H9 | 109.952 | |
N2 | C1 | N3 | 119.226 | N2 | C1 | H4 | 107.481 | |
N2 | C1 | H5 | 107.481 | N3 | C1 | H4 | 107.481 | |
N3 | C1 | H5 | 107.481 | H4 | C1 | H5 | 107.142 | |
H6 | N2 | H7 | 106.389 | H8 | N3 | H9 | 106.389 |