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 | -187.830003 |
Energy at 298.15K | -187.833957 |
HF Energy | -187.635303 |
Nuclear repulsion energy | 101.551205 |
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 | 3625 | 3438 | 13.19 | |||
2 | A | 3535 | 3353 | 2.71 | |||
3 | A | 2383 | 2260 | 0.17 | |||
4 | A | 1702 | 1615 | 12.93 | |||
5 | A | 1230 | 1167 | 0.13 | |||
6 | A | 829 | 786 | 6.19 | |||
7 | A | 632 | 600 | 144.55 | |||
8 | A | 391 | 371 | 3.65 | |||
9 | A | 379 | 360 | 30.56 | |||
10 | A | 189 | 179 | 16.07 | |||
11 | B | 3625 | 3438 | 12.56 | |||
12 | B | 3538 | 3356 | 5.44 | |||
13 | B | 1702 | 1614 | 24.88 | |||
14 | B | 1380 | 1309 | 84.57 | |||
15 | B | 1230 | 1167 | 0.13 | |||
16 | B | 689 | 653 | 394.88 | |||
17 | B | 379 | 360 | 16.44 | |||
18 | B | 187 | 178 | 17.25 |
A | B | C |
---|---|---|
5.11862 | 0.11854 | 0.11851 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.608 | 0.035 |
C2 | -0.006 | -0.608 | 0.035 |
N3 | -0.006 | 1.965 | -0.075 |
N4 | 0.006 | -1.965 | -0.075 |
H5 | -0.332 | 2.459 | 0.746 |
H6 | 0.848 | 2.372 | -0.436 |
H7 | 0.332 | -2.459 | 0.746 |
H8 | -0.848 | -2.372 | -0.436 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2161 | 1.3615 | 2.5754 | 2.0113 | 2.0112 | 3.1651 | 3.1360 | C2 | 1.2161 | 2.5754 | 1.3615 | 3.1651 | 3.1360 | 2.0113 | 2.0112 | N3 | 1.3615 | 2.5754 | 3.9300 | 1.0125 | 1.0127 | 4.5121 | 4.4332 | N4 | 2.5754 | 1.3615 | 3.9300 | 4.5121 | 4.4332 | 1.0125 | 1.0127 | H5 | 2.0113 | 3.1651 | 1.0125 | 4.5121 | 1.6729 | 4.9624 | 5.0005 | H6 | 2.0112 | 3.1360 | 1.0127 | 4.4332 | 1.6729 | 5.0005 | 5.0390 | H7 | 3.1651 | 2.0113 | 4.5121 | 1.0125 | 4.9624 | 5.0005 | 1.6729 | H8 | 3.1360 | 2.0112 | 4.4332 | 1.0127 | 5.0005 | 5.0390 | 1.6729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 175.241 | C1 | N3 | H5 | 115.035 | |
C1 | N3 | H6 | 115.011 | C2 | C1 | N3 | 175.241 | |
C2 | N4 | H7 | 115.035 | C2 | N4 | H8 | 115.011 | |
H5 | N3 | H6 | 111.401 | H7 | N4 | H8 | 111.401 |