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 | -369.112418 |
Energy at 298.15K | -369.118998 |
HF Energy | -368.852333 |
Nuclear repulsion energy | 58.876913 |
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 | 2530 | 2433 | ||||
2 | A1 | 2506 | 2409 | ||||
3 | A1 | 1141 | 1097 | ||||
4 | A1 | 1060 | 1019 | ||||
5 | A1 | 532 | 512 | ||||
6 | A2 | 255 | 245 | ||||
7 | E | 2596 | 2497 | ||||
7 | E | 2596 | 2496 | ||||
8 | E | 2544 | 2446 | ||||
8 | E | 2544 | 2446 | ||||
9 | E | 1179 | 1134 | ||||
9 | E | 1179 | 1134 | ||||
10 | E | 1144 | 1100 | ||||
10 | E | 1143 | 1099 | ||||
11 | E | 882 | 848 | ||||
11 | E | 882 | 848 | ||||
12 | E | 399 | 384 | ||||
12 | E | 399 | 384 |
A | B | C |
---|---|---|
1.89907 | 0.34761 | 0.34761 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.394 |
P2 | 0.000 | 0.000 | 0.558 |
H3 | 0.000 | -1.175 | -1.683 |
H4 | -1.018 | 0.588 | -1.683 |
H5 | 1.018 | 0.588 | -1.683 |
H6 | 0.000 | 1.247 | 1.217 |
H7 | -1.080 | -0.623 | 1.217 |
H8 | 1.080 | -0.623 | 1.217 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9513 | 1.2107 | 1.2107 | 1.2107 | 2.8933 | 2.8933 | 2.8933 | P2 | 1.9513 | 2.5306 | 2.5306 | 2.5306 | 1.4105 | 1.4105 | 1.4105 | H3 | 1.2107 | 2.5306 | 2.0360 | 2.0360 | 3.7791 | 3.1440 | 3.1440 | H4 | 1.2107 | 2.5306 | 2.0360 | 2.0360 | 3.1440 | 3.1440 | 3.7791 | H5 | 1.2107 | 2.5306 | 2.0360 | 2.0360 | 3.1440 | 3.7791 | 3.1440 | H6 | 2.8933 | 1.4105 | 3.7791 | 3.1440 | 3.1440 | 2.1593 | 2.1593 | H7 | 2.8933 | 1.4105 | 3.1440 | 3.1440 | 3.7791 | 2.1593 | 2.1593 | H8 | 2.8933 | 1.4105 | 3.1440 | 3.7791 | 3.1440 | 2.1593 | 2.1593 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.886 | B1 | P2 | H7 | 117.886 | |
B1 | P2 | H8 | 117.886 | P2 | B1 | H3 | 103.849 | |
P2 | B1 | H4 | 103.849 | P2 | B1 | H5 | 103.849 | |
H3 | B1 | H4 | 114.460 | H3 | B1 | H5 | 114.460 | |
H4 | B1 | H5 | 114.460 | H6 | P2 | H7 | 99.896 | |
H6 | P2 | H8 | 99.896 | H7 | P2 | H8 | 99.896 |