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 | -187.559321 |
Energy at 298.15K | -187.563206 |
HF Energy | -186.906555 |
Nuclear repulsion energy | 100.837240 |
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 | 3640 | 3640 | 22.37 | |||
2 | A | 3546 | 3546 | 0.80 | |||
3 | A | 2378 | 2378 | 0.05 | |||
4 | A | 1657 | 1657 | 10.03 | |||
5 | A | 1216 | 1216 | 0.87 | |||
6 | A | 811 | 811 | 7.81 | |||
7 | A | 635 | 635 | 94.88 | |||
8 | A | 367 | 367 | 2.06 | |||
9 | A | 337 | 337 | 30.48 | |||
10 | A | 182 | 182 | 15.06 | |||
11 | B | 3640 | 3640 | 21.61 | |||
12 | B | 3547 | 3547 | 8.80 | |||
13 | B | 1657 | 1657 | 25.38 | |||
14 | B | 1340 | 1340 | 96.58 | |||
15 | B | 1216 | 1216 | 0.83 | |||
16 | B | 692 | 692 | 271.48 | |||
17 | B | 365 | 365 | 16.21 | |||
18 | B | 184 | 184 | 17.30 |
A | B | C |
---|---|---|
5.02634 | 0.11672 | 0.11670 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.612 | 0.034 |
C2 | -0.006 | -0.612 | 0.034 |
N3 | -0.006 | 1.980 | -0.074 |
N4 | 0.006 | -1.980 | -0.074 |
H5 | -0.333 | 2.471 | 0.751 |
H6 | 0.849 | 2.387 | -0.437 |
H7 | 0.333 | -2.471 | 0.751 |
H8 | -0.849 | -2.387 | -0.437 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2250 | 1.3717 | 2.5947 | 2.0204 | 2.0207 | 3.1824 | 3.1546 | C2 | 1.2250 | 2.5947 | 1.3717 | 3.1824 | 3.1546 | 2.0204 | 2.0207 | N3 | 1.3717 | 2.5947 | 3.9599 | 1.0141 | 1.0142 | 4.5391 | 4.4628 | N4 | 2.5947 | 1.3717 | 3.9599 | 4.5391 | 4.4628 | 1.0141 | 1.0142 | H5 | 2.0204 | 3.1824 | 1.0141 | 4.5391 | 1.6779 | 4.9861 | 5.0278 | H6 | 2.0207 | 3.1546 | 1.0142 | 4.4628 | 1.6779 | 5.0278 | 5.0679 | H7 | 3.1824 | 2.0204 | 4.5391 | 1.0141 | 4.9861 | 5.0278 | 1.6779 | H8 | 3.1546 | 2.0207 | 4.4628 | 1.0142 | 5.0278 | 5.0679 | 1.6779 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 175.389 | C1 | N3 | H5 | 114.917 | |
C1 | N3 | H6 | 114.935 | C2 | C1 | N3 | 175.389 | |
C2 | N4 | H7 | 114.917 | C2 | N4 | H8 | 114.935 | |
H5 | N3 | H6 | 111.633 | H7 | N4 | H8 | 111.633 |