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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -201.705953 |
Energy at 298.15K | -201.713212 |
HF Energy | -201.477185 |
Nuclear repulsion energy | 118.868332 |
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 | 3831 | 3405 | 1.47 | |||
2 | A | 3828 | 3403 | 0.91 | |||
3 | A | 3636 | 3232 | 4.53 | |||
4 | A | 3633 | 3229 | 0.78 | |||
5 | A | 3557 | 3162 | 19.82 | |||
6 | A | 1876 | 1668 | 1.36 | |||
7 | A | 1859 | 1652 | 23.27 | |||
8 | A | 1782 | 1584 | 31.22 | |||
9 | A | 1580 | 1405 | 55.00 | |||
10 | A | 1339 | 1190 | 0.37 | |||
11 | A | 1291 | 1148 | 19.38 | |||
12 | A | 1245 | 1106 | 14.00 | |||
13 | A | 1068 | 949 | 76.85 | |||
14 | A | 966 | 859 | 164.42 | |||
15 | A | 919 | 817 | 65.05 | |||
16 | A | 842 | 748 | 84.52 | |||
17 | A | 539 | 479 | 55.54 | |||
18 | A | 494 | 439 | 9.79 | |||
19 | A | 434 | 386 | 4.77 | |||
20 | A | 330 | 294 | 75.17 | |||
21 | A | 281 | 250 | 21.32 |
A | B | C |
---|---|---|
0.32547 | 0.30851 | 0.16201 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.012 | 0.130 | -0.001 |
N2 | -0.061 | 1.457 | 0.006 |
N3 | -1.125 | -0.829 | 0.124 |
N4 | 1.289 | -0.549 | -0.126 |
H5 | -1.109 | 1.690 | 0.013 |
H6 | -1.986 | -0.363 | -0.268 |
H7 | -0.919 | -1.620 | -0.541 |
H8 | 2.009 | 0.191 | 0.088 |
H9 | 1.354 | -1.228 | 0.680 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3277 | 1.4744 | 1.4730 | 1.9069 | 2.0518 | 2.0437 | 2.0236 | 2.0426 | N2 | 1.3277 | 2.5240 | 2.4215 | 1.0730 | 2.6628 | 3.2406 | 2.4274 | 3.1086 | N3 | 1.4744 | 2.5240 | 2.4432 | 2.5216 | 1.0545 | 1.0539 | 3.2958 | 2.5716 | N4 | 1.4730 | 2.4215 | 2.4432 | 3.2835 | 3.2832 | 2.4891 | 1.0541 | 1.0553 | H5 | 1.9069 | 1.0730 | 2.5216 | 3.2835 | 2.2502 | 3.3614 | 3.4596 | 3.8759 | H6 | 2.0518 | 2.6628 | 1.0545 | 3.2832 | 2.2502 | 1.6711 | 4.0483 | 3.5777 | H7 | 2.0437 | 3.2406 | 1.0539 | 2.4891 | 3.3614 | 1.6711 | 3.4996 | 2.6096 | H8 | 2.0236 | 2.4274 | 3.2958 | 1.0541 | 3.4596 | 4.0483 | 3.4996 | 1.6713 | H9 | 2.0426 | 3.1086 | 2.5716 | 1.0553 | 3.8759 | 3.5777 | 2.6096 | 1.6713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H5 | 104.678 | C1 | N3 | H6 | 107.288 | |
C1 | N3 | H7 | 106.688 | C1 | N4 | H8 | 105.202 | |
C1 | N4 | H9 | 106.614 | N2 | C1 | N3 | 128.435 | |
N2 | C1 | N4 | 119.579 | N3 | C1 | N4 | 111.980 | |
H6 | N3 | H7 | 104.857 | H8 | N4 | H9 | 104.802 |