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 | -369.270719 |
Energy at 298.15K | |
HF Energy | -368.908971 |
Nuclear repulsion energy | 59.204363 |
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 | 2498 | 2410 | 0.00 | |||
2 | A1 | 2460 | 2374 | 0.00 | |||
3 | A1 | 1110 | 1071 | 0.00 | |||
4 | A1 | 1032 | 996 | 0.00 | |||
5 | A1 | 534 | 515 | 0.00 | |||
6 | A2 | 239 | 230 | 0.00 | |||
7 | E | 2544 | 2455 | 0.00 | |||
7 | E | 2544 | 2455 | 0.00 | |||
8 | E | 2507 | 2419 | 0.00 | |||
8 | E | 2506 | 2419 | 0.00 | |||
9 | E | 1171 | 1130 | 0.00 | |||
9 | E | 1171 | 1130 | 0.00 | |||
10 | E | 1147 | 1107 | 0.00 | |||
10 | E | 1147 | 1107 | 0.00 | |||
11 | E | 842 | 813 | 0.00 | |||
11 | E | 842 | 813 | 0.00 | |||
12 | E | 377 | 363 | 0.00 | |||
12 | E | 376 | 363 | 0.00 |
A | B | C |
---|---|---|
1.91167 | 0.35193 | 0.35193 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.386 |
P2 | 0.000 | 0.000 | 0.554 |
H3 | 0.000 | -1.174 | -1.668 |
H4 | -1.017 | 0.587 | -1.668 |
H5 | 1.017 | 0.587 | -1.668 |
H6 | 0.000 | 1.240 | 1.208 |
H7 | -1.074 | -0.620 | 1.208 |
H8 | 1.074 | -0.620 | 1.208 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9405 | 1.2071 | 1.2071 | 1.2071 | 2.8760 | 2.8760 | 2.8760 | P2 | 1.9405 | 2.5131 | 2.5131 | 2.5131 | 1.4024 | 1.4024 | 1.4024 | H3 | 1.2071 | 2.5131 | 2.0330 | 2.0330 | 3.7553 | 3.1200 | 3.1200 | H4 | 1.2071 | 2.5131 | 2.0330 | 2.0330 | 3.1200 | 3.1200 | 3.7553 | H5 | 1.2071 | 2.5131 | 2.0330 | 2.0330 | 3.1200 | 3.7553 | 3.1200 | H6 | 2.8760 | 1.4024 | 3.7553 | 3.1200 | 3.1200 | 2.1486 | 2.1486 | H7 | 2.8760 | 1.4024 | 3.1200 | 3.1200 | 3.7553 | 2.1486 | 2.1486 | H8 | 2.8760 | 1.4024 | 3.1200 | 3.7553 | 3.1200 | 2.1486 | 2.1486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.806 | B1 | P2 | H7 | 117.806 | |
B1 | P2 | H8 | 117.806 | P2 | B1 | H3 | 103.496 | |
P2 | B1 | H4 | 103.496 | P2 | B1 | H5 | 103.496 | |
H3 | B1 | H4 | 114.727 | H3 | B1 | H5 | 114.727 | |
H4 | B1 | H5 | 114.727 | H6 | P2 | H7 | 99.996 | |
H6 | P2 | H8 | 99.996 | H7 | P2 | H8 | 99.996 |