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 | -369.241090 |
Energy at 298.15K | -369.247650 |
HF Energy | -368.902238 |
Nuclear repulsion energy | 59.233884 |
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 | 2514 | 2371 | 26.39 | |||
2 | A1 | 2468 | 2327 | 44.98 | |||
3 | A1 | 1127 | 1063 | 28.25 | |||
4 | A1 | 1044 | 984 | 202.70 | |||
5 | A1 | 535 | 505 | 1.10 | |||
6 | A2 | 239 | 225 | 0.00 | |||
7 | E | 2551 | 2406 | 137.97 | |||
7 | E | 2551 | 2406 | 137.97 | |||
8 | E | 2524 | 2380 | 0.01 | |||
8 | E | 2524 | 2380 | 0.01 | |||
9 | E | 1184 | 1116 | 7.44 | |||
9 | E | 1184 | 1116 | 7.44 | |||
10 | E | 1159 | 1093 | 4.06 | |||
10 | E | 1159 | 1093 | 4.06 | |||
11 | E | 858 | 809 | 3.65 | |||
11 | E | 858 | 809 | 3.65 | |||
12 | E | 390 | 368 | 0.86 | |||
12 | E | 390 | 368 | 0.86 |
A | B | C |
---|---|---|
1.91500 | 0.35197 | 0.35197 |
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 | 0.555 |
H3 | 0.000 | -1.172 | -1.669 |
H4 | -1.015 | 0.586 | -1.669 |
H5 | 1.015 | 0.586 | -1.669 |
H6 | 0.000 | 1.240 | 1.206 |
H7 | -1.074 | -0.620 | 1.206 |
H8 | 1.074 | -0.620 | 1.206 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9407 | 1.2060 | 1.2060 | 1.2060 | 2.8729 | 2.8729 | 2.8729 | P2 | 1.9407 | 2.5141 | 2.5141 | 2.5141 | 1.4004 | 1.4004 | 1.4004 | H3 | 1.2060 | 2.5141 | 2.0303 | 2.0303 | 3.7529 | 3.1183 | 3.1183 | H4 | 1.2060 | 2.5141 | 2.0303 | 2.0303 | 3.1183 | 3.1183 | 3.7529 | H5 | 1.2060 | 2.5141 | 2.0303 | 2.0303 | 3.1183 | 3.7529 | 3.1183 | H6 | 2.8729 | 1.4004 | 3.7529 | 3.1183 | 3.1183 | 2.1477 | 2.1477 | H7 | 2.8729 | 1.4004 | 3.1183 | 3.1183 | 3.7529 | 2.1477 | 2.1477 | H8 | 2.8729 | 1.4004 | 3.1183 | 3.7529 | 3.1183 | 2.1477 | 2.1477 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.696 | B1 | P2 | H7 | 117.697 | |
B1 | P2 | H8 | 117.697 | P2 | B1 | H3 | 103.596 | |
P2 | B1 | H4 | 103.596 | P2 | B1 | H5 | 103.596 | |
H3 | B1 | H4 | 114.652 | H3 | B1 | H5 | 114.652 | |
H4 | B1 | H5 | 114.652 | H6 | P2 | H7 | 100.134 | |
H6 | P2 | H8 | 100.134 | H7 | P2 | H8 | 100.134 |