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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -367.290351 |
Energy at 298.15K | -367.296912 |
HF Energy | -367.068822 |
Nuclear repulsion energy | 58.641422 |
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 | 2580 | 2580 | 18.06 | |||
2 | A1 | 2503 | 2503 | 38.39 | |||
3 | A1 | 1145 | 1145 | 28.45 | |||
4 | A1 | 1070 | 1070 | 181.71 | |||
5 | A1 | 486 | 486 | 0.56 | |||
6 | A2 | 235 | 235 | 0.00 | |||
7 | E | 2598 | 2598 | 91.23 | |||
7 | E | 2598 | 2598 | 91.23 | |||
8 | E | 2581 | 2581 | 5.23 | |||
8 | E | 2581 | 2581 | 5.23 | |||
9 | E | 1188 | 1188 | 4.60 | |||
9 | E | 1188 | 1188 | 4.60 | |||
10 | E | 1173 | 1173 | 8.57 | |||
10 | E | 1173 | 1173 | 8.57 | |||
11 | E | 890 | 890 | 0.62 | |||
11 | E | 890 | 890 | 0.62 | |||
12 | E | 407 | 407 | 1.77 | |||
12 | E | 407 | 407 | 1.77 |
A | B | C |
---|---|---|
1.90234 | 0.34183 | 0.34183 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.407 |
P2 | 0.000 | 0.000 | 0.565 |
H3 | 0.000 | -1.179 | -1.698 |
H4 | -1.021 | 0.589 | -1.698 |
H5 | 1.021 | 0.589 | -1.698 |
H6 | 0.000 | 1.241 | 1.218 |
H7 | -1.075 | -0.621 | 1.218 |
H8 | 1.075 | -0.621 | 1.218 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9720 | 1.2143 | 1.2143 | 1.2143 | 2.9040 | 2.9040 | 2.9040 | P2 | 1.9720 | 2.5521 | 2.5521 | 2.5521 | 1.4028 | 1.4028 | 1.4028 | H3 | 1.2143 | 2.5521 | 2.0418 | 2.0418 | 3.7901 | 3.1583 | 3.1583 | H4 | 1.2143 | 2.5521 | 2.0418 | 2.0418 | 3.1583 | 3.1583 | 3.7901 | H5 | 1.2143 | 2.5521 | 2.0418 | 2.0418 | 3.1583 | 3.7901 | 3.1583 | H6 | 2.9040 | 1.4028 | 3.7901 | 3.1583 | 3.1583 | 2.1503 | 2.1503 | H7 | 2.9040 | 1.4028 | 3.1583 | 3.1583 | 3.7901 | 2.1503 | 2.1503 | H8 | 2.9040 | 1.4028 | 3.1583 | 3.7901 | 3.1583 | 2.1503 | 2.1503 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.753 | B1 | P2 | H7 | 117.753 | |
B1 | P2 | H8 | 117.753 | P2 | B1 | H3 | 103.889 | |
P2 | B1 | H4 | 103.889 | P2 | B1 | H5 | 103.889 | |
H3 | B1 | H4 | 114.430 | H3 | B1 | H5 | 114.430 | |
H4 | B1 | H5 | 114.430 | H6 | P2 | H7 | 100.064 | |
H6 | P2 | H8 | 100.064 | H7 | P2 | H8 | 100.064 |