Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -187.465210 |
Energy at 298.15K | -187.469126 |
HF Energy | -186.867798 |
Nuclear repulsion energy | 101.135534 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3622 | 3421 | 12.12 | |||
2 | A | 3532 | 3335 | 2.66 | |||
3 | A | 2415 | 2280 | 0.00 | |||
4 | A | 1713 | 1617 | 16.63 | |||
5 | A | 1246 | 1177 | ||||
6 | A | 830 | 784 | 18.95 | |||
7 | A | 702 | 663 | 107.66 | |||
8 | A | 384 | 362 | 0.00 | |||
9 | A | 331 | 313 | 43.69 | |||
10 | A | 199 | 188 | 11.34 | |||
11 | B | 3622 | 3420 | 11.09 | |||
12 | B | 3534 | 3337 | 6.99 | |||
13 | B | 1712 | 1617 | 32.80 | |||
14 | B | 1358 | 1282 | 63.23 | |||
15 | B | 1245 | 1176 | 0.36 | |||
16 | B | 762 | 719 | 409.22 | |||
17 | B | 337 | 318 | 18.56 | |||
18 | B | 177 | 167 | 11.22 |
A | B | C |
---|---|---|
4.98411 | 0.11766 | 0.11759 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.008 | 0.608 | 0.030 |
C2 | -0.008 | -0.608 | 0.030 |
N3 | -0.008 | 1.973 | -0.073 |
N4 | 0.008 | -1.973 | -0.073 |
H5 | -0.326 | 2.454 | 0.760 |
H6 | 0.853 | 2.378 | -0.426 |
H7 | 0.326 | -2.454 | 0.760 |
H8 | -0.853 | -2.378 | -0.426 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2152 | 1.3691 | 2.5822 | 2.0140 | 2.0138 | 3.1639 | 3.1403 | C2 | 1.2152 | 2.5822 | 1.3691 | 3.1639 | 3.1403 | 2.0140 | 2.0138 | N3 | 1.3691 | 2.5822 | 3.9453 | 1.0142 | 1.0144 | 4.5172 | 4.4459 | N4 | 2.5822 | 1.3691 | 3.9453 | 4.5172 | 4.4459 | 1.0142 | 1.0144 | H5 | 2.0140 | 3.1639 | 1.0142 | 4.5172 | 1.6741 | 4.9519 | 5.0035 | H6 | 2.0138 | 3.1403 | 1.0144 | 4.4459 | 1.6741 | 5.0035 | 5.0525 | H7 | 3.1639 | 2.0140 | 4.5172 | 1.0142 | 4.9519 | 5.0035 | 1.6741 | H8 | 3.1403 | 2.0138 | 4.4459 | 1.0144 | 5.0035 | 5.0525 | 1.6741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 175.454 | C1 | N3 | H5 | 114.537 | |
C1 | N3 | H6 | 114.510 | C2 | C1 | N3 | 175.454 | |
C2 | N4 | H7 | 114.537 | C2 | N4 | H8 | 114.510 | |
H5 | N3 | H6 | 111.229 | H7 | N4 | H8 | 111.229 |