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 | -150.834499 |
Energy at 298.15K | -150.842566 |
HF Energy | -150.262881 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 83.314757 |
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 | 3549 | 3352 | 0.10 | |||
2 | A1 | 3129 | 2955 | 30.81 | |||
3 | A1 | 1687 | 1593 | 41.58 | |||
4 | A1 | 1524 | 1439 | 0.10 | |||
5 | A1 | 1142 | 1078 | 30.83 | |||
6 | A1 | 890 | 840 | 0.01 | |||
7 | A1 | 462 | 436 | 5.48 | |||
8 | A2 | 3650 | 3447 | 0.00 | |||
9 | A2 | 1422 | 1343 | 0.00 | |||
10 | A2 | 1086 | 1026 | 0.00 | |||
11 | A2 | 277 | 262 | 0.00 | |||
12 | B1 | 3647 | 3444 | 3.04 | |||
13 | B1 | 3189 | 3012 | 18.31 | |||
14 | B1 | 1391 | 1314 | 0.41 | |||
15 | B1 | 864 | 816 | 0.41 | |||
16 | B1 | 404 | 381 | 92.01 | |||
17 | B2 | 3550 | 3353 | 0.41 | |||
18 | B2 | 1676 | 1583 | 2.21 | |||
19 | B2 | 1407 | 1329 | 18.52 | |||
20 | B2 | 1122 | 1059 | 54.65 | |||
21 | B2 | 838 | 791 | 400.74 |
A | B | C |
---|---|---|
1.18025 | 0.30491 | 0.27558 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.555 |
N2 | 0.000 | 1.258 | -0.183 |
N3 | 0.000 | -1.258 | -0.183 |
H4 | 0.879 | 0.000 | 1.203 |
H5 | -0.879 | 0.000 | 1.203 |
H6 | 0.810 | 1.293 | -0.793 |
H7 | -0.810 | 1.293 | -0.793 |
H8 | -0.810 | -1.293 | -0.793 |
H9 | 0.810 | -1.293 | -0.793 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4592 | 1.4592 | 1.0915 | 1.0915 | 2.0361 | 2.0361 | 2.0361 | 2.0361 | N2 | 1.4592 | 2.5169 | 2.0682 | 2.0682 | 1.0144 | 1.0144 | 2.7451 | 2.7451 | N3 | 1.4592 | 2.5169 | 2.0682 | 2.0682 | 2.7451 | 2.7451 | 1.0144 | 1.0144 | H4 | 1.0915 | 2.0682 | 2.0682 | 1.7572 | 2.3793 | 2.9167 | 2.9167 | 2.3793 | H5 | 1.0915 | 2.0682 | 2.0682 | 1.7572 | 2.9167 | 2.3793 | 2.3793 | 2.9167 | H6 | 2.0361 | 1.0144 | 2.7451 | 2.3793 | 2.9167 | 1.6195 | 3.0506 | 2.5853 | H7 | 2.0361 | 1.0144 | 2.7451 | 2.9167 | 2.3793 | 1.6195 | 2.5853 | 3.0506 | H8 | 2.0361 | 2.7451 | 1.0144 | 2.9167 | 2.3793 | 3.0506 | 2.5853 | 1.6195 | H9 | 2.0361 | 2.7451 | 1.0144 | 2.3793 | 2.9167 | 2.5853 | 3.0506 | 1.6195 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 109.482 | C1 | N2 | H7 | 109.482 | |
C1 | N3 | H8 | 109.482 | C1 | N3 | H9 | 109.482 | |
N2 | C1 | N3 | 119.179 | N2 | C1 | H4 | 107.479 | |
N2 | C1 | H5 | 107.479 | N3 | C1 | H4 | 107.479 | |
N3 | C1 | H5 | 107.479 | H4 | C1 | H5 | 107.209 | |
H6 | N2 | H7 | 105.922 | H8 | N3 | H9 | 105.922 |