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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -151.040234 |
Energy at 298.15K | -151.048193 |
HF Energy | -150.309156 |
Nuclear repulsion energy | 83.387706 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3505 | 3378 | ||||
2 | A1 | 3080 | 2968 | ||||
3 | A1 | 1670 | 1609 | ||||
4 | A1 | 1510 | 1456 | ||||
5 | A1 | 1106 | 1066 | ||||
6 | A1 | 865 | 833 | ||||
7 | A1 | 456 | 439 | ||||
8 | A2 | 3578 | 3449 | ||||
9 | A2 | 1410 | 1358 | ||||
10 | A2 | 1076 | 1037 | ||||
11 | A2 | 243 | 234 | ||||
12 | B1 | 3576 | 3447 | ||||
13 | B1 | 3106 | 2993 | ||||
14 | B1 | 1381 | 1331 | ||||
15 | B1 | 851 | 821 | ||||
16 | B1 | 364 | 351 | ||||
17 | B2 | 3504 | 3377 | ||||
18 | B2 | 1658 | 1598 | ||||
19 | B2 | 1396 | 1346 | ||||
20 | B2 | 1100 | 1060 | ||||
21 | B2 | 803 | 774 |
A | B | C |
---|---|---|
1.18187 | 0.30529 | 0.27617 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.556 |
N2 | 0.000 | 1.255 | -0.185 |
N3 | 0.000 | -1.255 | -0.185 |
H4 | 0.878 | 0.000 | 1.200 |
H5 | -0.878 | 0.000 | 1.200 |
H6 | 0.813 | 1.309 | -0.786 |
H7 | -0.813 | 1.309 | -0.786 |
H8 | -0.813 | -1.309 | -0.786 |
H9 | 0.813 | -1.309 | -0.786 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4570 | 1.4570 | 1.0891 | 1.0891 | 2.0431 | 2.0431 | 2.0431 | 2.0431 | N2 | 1.4570 | 2.5095 | 2.0648 | 2.0648 | 1.0127 | 1.0127 | 2.7559 | 2.7559 | N3 | 1.4570 | 2.5095 | 2.0648 | 2.0648 | 2.7559 | 2.7559 | 1.0127 | 1.0127 | H4 | 1.0891 | 2.0648 | 2.0648 | 1.7555 | 2.3795 | 2.9185 | 2.9185 | 2.3795 | H5 | 1.0891 | 2.0648 | 2.0648 | 1.7555 | 2.9185 | 2.3795 | 2.3795 | 2.9185 | H6 | 2.0431 | 1.0127 | 2.7559 | 2.3795 | 2.9185 | 1.6268 | 3.0822 | 2.6179 | H7 | 2.0431 | 1.0127 | 2.7559 | 2.9185 | 2.3795 | 1.6268 | 2.6179 | 3.0822 | H8 | 2.0431 | 2.7559 | 1.0127 | 2.9185 | 2.3795 | 3.0822 | 2.6179 | 1.6268 | H9 | 2.0431 | 2.7559 | 1.0127 | 2.3795 | 2.9185 | 2.6179 | 3.0822 | 1.6268 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.346 | C1 | N2 | H7 | 110.346 | |
C1 | N3 | H8 | 110.346 | C1 | N3 | H9 | 110.346 | |
N2 | C1 | N3 | 118.901 | N2 | C1 | H4 | 107.510 | |
N2 | C1 | H5 | 107.510 | N3 | C1 | H4 | 107.510 | |
N3 | C1 | H5 | 107.510 | H4 | C1 | H5 | 107.411 | |
H6 | N2 | H7 | 106.871 | H8 | N3 | H9 | 106.871 |