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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -367.091671 |
Energy at 298.15K | -367.098067 |
HF Energy | -366.953929 |
Nuclear repulsion energy | 57.137153 |
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 | 2541 | 2425 | 40.65 | |||
2 | A1 | 2402 | 2292 | 20.57 | |||
3 | A1 | 1163 | 1110 | 107.17 | |||
4 | A1 | 1022 | 976 | 145.63 | |||
5 | A1 | 385 | 367 | 10.76 | |||
6 | A2 | 207 | 197 | 0.00 | |||
7 | E | 2637 | 2517 | 97.56 | |||
7 | E | 2637 | 2517 | 97.56 | |||
8 | E | 2410 | 2300 | 20.93 | |||
8 | E | 2410 | 2300 | 20.93 | |||
9 | E | 1208 | 1153 | 4.77 | |||
9 | E | 1208 | 1153 | 4.77 | |||
10 | E | 1157 | 1104 | 13.07 | |||
10 | E | 1157 | 1104 | 13.07 | |||
11 | E | 898 | 857 | 0.03 | |||
11 | E | 898 | 857 | 0.03 | |||
12 | E | 386 | 368 | 0.49 | |||
12 | E | 386 | 368 | 0.49 |
A | B | C |
---|---|---|
1.86874 | 0.31611 | 0.31611 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.479 |
P2 | 0.000 | 0.000 | 0.593 |
H3 | 0.000 | -1.180 | -1.742 |
H4 | -1.022 | 0.590 | -1.742 |
H5 | 1.022 | 0.590 | -1.742 |
H6 | 0.000 | 1.261 | 1.245 |
H7 | -1.092 | -0.631 | 1.245 |
H8 | 1.092 | -0.631 | 1.245 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 2.0716 | 1.2092 | 1.2092 | 1.2092 | 3.0018 | 3.0018 | 3.0018 | P2 | 2.0716 | 2.6163 | 2.6163 | 2.6163 | 1.4200 | 1.4200 | 1.4200 | H3 | 1.2092 | 2.6163 | 2.0441 | 2.0441 | 3.8581 | 3.2279 | 3.2279 | H4 | 1.2092 | 2.6163 | 2.0441 | 2.0441 | 3.2279 | 3.2279 | 3.8581 | H5 | 1.2092 | 2.6163 | 2.0441 | 2.0441 | 3.2279 | 3.8581 | 3.2279 | H6 | 3.0018 | 1.4200 | 3.8581 | 3.2279 | 3.2279 | 2.1846 | 2.1846 | H7 | 3.0018 | 1.4200 | 3.2279 | 3.2279 | 3.8581 | 2.1846 | 2.1846 | H8 | 3.0018 | 1.4200 | 3.2279 | 3.8581 | 3.2279 | 2.1846 | 2.1846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.348 | B1 | P2 | H7 | 117.348 | |
B1 | P2 | H8 | 117.348 | P2 | B1 | H3 | 102.584 | |
P2 | B1 | H4 | 102.584 | P2 | B1 | H5 | 102.584 | |
H3 | B1 | H4 | 115.391 | H3 | B1 | H5 | 115.391 | |
H4 | B1 | H5 | 115.391 | H6 | P2 | H7 | 100.570 | |
H6 | P2 | H8 | 100.570 | H7 | P2 | H8 | 100.569 |