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 | -187.674776 |
Energy at 298.15K | -187.678827 |
HF Energy | -186.950079 |
Nuclear repulsion energy | 101.739733 |
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 | 3664 | 3479 | 29.47 | |||
2 | A | 3566 | 3386 | 2.70 | |||
3 | A | 2377 | 2257 | 0.20 | |||
4 | A | 1654 | 1570 | 11.13 | |||
5 | A | 1216 | 1155 | 0.13 | |||
6 | A | 818 | 777 | 9.57 | |||
7 | A | 652 | 619 | 99.18 | |||
8 | A | 396 | 376 | 2.73 | |||
9 | A | 334 | 317 | 28.92 | |||
10 | A | 213 | 202 | 16.95 | |||
11 | B | 3665 | 3479 | 28.47 | |||
12 | B | 3568 | 3388 | 19.81 | |||
13 | B | 1653 | 1569 | 27.21 | |||
14 | B | 1363 | 1294 | 98.48 | |||
15 | B | 1216 | 1155 | 0.13 | |||
16 | B | 703 | 668 | 314.94 | |||
17 | B | 397 | 377 | 14.40 | |||
18 | B | 214 | 203 | 20.19 |
A | B | C |
---|---|---|
5.09406 | 0.11891 | 0.11888 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | 0.606 | 0.062 |
C2 | -0.002 | -0.606 | 0.062 |
N3 | -0.002 | 1.956 | -0.092 |
N4 | 0.002 | -1.956 | -0.092 |
H5 | -0.319 | 2.464 | 0.717 |
H6 | 0.860 | 2.335 | -0.448 |
H7 | 0.319 | -2.464 | 0.717 |
H8 | -0.860 | -2.335 | -0.448 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2125 | 1.3587 | 2.5671 | 1.9956 | 1.9961 | 3.1551 | 3.1070 | C2 | 1.2125 | 2.5671 | 1.3587 | 3.1551 | 3.1070 | 1.9956 | 1.9961 | N3 | 1.3587 | 2.5671 | 3.9123 | 1.0066 | 1.0068 | 4.5049 | 4.3902 | N4 | 2.5671 | 1.3587 | 3.9123 | 4.5049 | 4.3902 | 1.0066 | 1.0068 | H5 | 1.9956 | 3.1551 | 1.0066 | 4.5049 | 1.6631 | 4.9687 | 4.9674 | H6 | 1.9961 | 3.1070 | 1.0068 | 4.3902 | 1.6631 | 4.9674 | 4.9762 | H7 | 3.1551 | 1.9956 | 4.5049 | 1.0066 | 4.9687 | 4.9674 | 1.6631 | H8 | 3.1070 | 1.9961 | 4.3902 | 1.0068 | 4.9674 | 4.9762 | 1.6631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 173.463 | C1 | N3 | H5 | 114.238 | |
C1 | N3 | H6 | 114.274 | C2 | C1 | N3 | 173.463 | |
C2 | N4 | H7 | 114.238 | C2 | N4 | H8 | 114.274 | |
H5 | N3 | H6 | 111.383 | H7 | N4 | H8 | 111.383 |