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 | C2V | 2A2 |
hartrees | |
---|---|
Energy at 0K | -208.909483 |
Energy at 298.15K | -208.914213 |
HF Energy | -208.222334 |
Nuclear repulsion energy | 150.491342 |
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 | 3300 | 3198 | 0.45 | |||
2 | A1 | 3266 | 3165 | 0.00 | |||
3 | A1 | 1574 | 1525 | 24.81 | |||
4 | A1 | 1445 | 1401 | 28.90 | |||
5 | A1 | 1257 | 1218 | 12.12 | |||
6 | A1 | 1107 | 1073 | 40.71 | |||
7 | A1 | 1068 | 1036 | 6.84 | |||
8 | A1 | 882 | 854 | 11.10 | |||
9 | A2 | 923 | 895 | 0.00 | |||
10 | A2 | 832 | 806 | 0.00 | |||
11 | A2 | 505 | 489 | 0.00 | |||
12 | B1 | 906 | 878 | 0.94 | |||
13 | B1 | 700 | 679 | 66.14 | |||
14 | B1 | 563 | 546 | 27.83 | |||
15 | B2 | 54939 | 53247 | 0.00 | |||
16 | B2 | 3277 | 3176 | 58.35 | |||
17 | B2 | 3258 | 3157 | 50.17 | |||
18 | B2 | 1310 | 1269 | 102.25 | |||
19 | B2 | 1286 | 1246 | 28.06 | |||
20 | B2 | 1027 | 995 | 0.17 | |||
21 | B2 | 881 | 854 | 7.24 |
A | B | C |
---|---|---|
0.33001 | 0.29367 | 0.15539 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.248 |
C2 | 0.000 | 1.061 | 0.423 |
C3 | 0.000 | -1.061 | 0.423 |
C4 | 0.000 | 0.694 | -0.983 |
C5 | 0.000 | -0.694 | -0.983 |
H6 | 0.000 | 2.077 | 0.823 |
H7 | 0.000 | -2.077 | 0.823 |
H8 | 0.000 | 1.372 | -1.834 |
H9 | 0.000 | -1.372 | -1.834 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3441 | 1.3441 | 2.3368 | 2.3368 | 2.1199 | 2.1199 | 3.3744 | 3.3744 | C2 | 1.3441 | 2.1225 | 1.4536 | 2.2493 | 1.0913 | 3.1633 | 2.2791 | 3.3197 | C3 | 1.3441 | 2.1225 | 2.2493 | 1.4536 | 3.1633 | 1.0913 | 3.3197 | 2.2791 | C4 | 2.3368 | 1.4536 | 2.2493 | 1.3882 | 2.2745 | 3.3075 | 1.0885 | 2.2350 | C5 | 2.3368 | 2.2493 | 1.4536 | 1.3882 | 3.3075 | 2.2745 | 2.2350 | 1.0885 | H6 | 2.1199 | 1.0913 | 3.1633 | 2.2745 | 3.3075 | 4.1535 | 2.7491 | 4.3541 | H7 | 2.1199 | 3.1633 | 1.0913 | 3.3075 | 2.2745 | 4.1535 | 4.3541 | 2.7491 | H8 | 3.3744 | 2.2791 | 3.3197 | 1.0885 | 2.2350 | 2.7491 | 4.3541 | 2.7448 | H9 | 3.3744 | 3.3197 | 2.2791 | 2.2350 | 1.0885 | 4.3541 | 2.7491 | 2.7448 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 113.230 | N1 | C2 | H6 | 120.664 | |
N1 | C3 | C5 | 113.230 | N1 | C3 | H7 | 120.664 | |
C2 | N1 | C3 | 104.283 | C2 | C4 | C5 | 104.629 | |
C2 | C4 | H8 | 126.826 | C3 | C5 | C4 | 104.629 | |
C3 | C5 | H9 | 126.826 | C4 | C2 | H6 | 126.106 | |
C4 | C5 | H9 | 128.545 | C5 | C3 | H7 | 126.106 | |
C5 | C4 | H8 | 128.545 |