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 | C2V | 2A2 |
hartrees | |
---|---|
Energy at 0K | -116.706164 |
Energy at 298.15K | -116.710245 |
HF Energy | -116.437680 |
Nuclear repulsion energy | 63.546398 |
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 | 3213 | 3213 | 46.38 | |||
2 | A1 | 3115 | 3115 | 6.40 | |||
3 | A1 | 3096 | 3096 | 21.84 | |||
4 | A1 | 1526 | 1526 | 4.25 | |||
5 | A1 | 1256 | 1256 | 0.03 | |||
6 | A1 | 1015 | 1015 | 0.43 | |||
7 | A1 | 419 | 419 | 0.00 | |||
8 | A2 | 690 | 690 | 0.00 | |||
9 | A2 | 519 | 519 | 0.00 | |||
10 | B1 | 944 | 944 | 41.13 | |||
11 | B1 | 697 | 697 | 99.15 | |||
12 | B1 | 502 | 502 | 19.25 | |||
13 | B2 | 3205 | 3205 | 11.38 | |||
14 | B2 | 3095 | 3095 | 20.45 | |||
15 | B2 | 1506 | 1506 | 3.00 | |||
16 | B2 | 1422 | 1422 | 3.80 | |||
17 | B2 | 1170 | 1170 | 0.18 | |||
18 | B2 | 928 | 928 | 0.58 |
A | B | C |
---|---|---|
1.76047 | 0.32847 | 0.27682 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.456 |
H2 | 0.000 | 0.000 | 1.557 |
C3 | 0.000 | 1.259 | -0.202 |
C4 | 0.000 | -1.259 | -0.202 |
H5 | 0.000 | 2.199 | 0.362 |
H6 | 0.000 | -2.199 | 0.362 |
H7 | 0.000 | 1.327 | -1.298 |
H8 | 0.000 | -1.327 | -1.298 |
C1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1008 | 1.4203 | 1.4203 | 2.2011 | 2.2011 | 2.1998 | 2.1998 | H2 | 1.1008 | 2.1628 | 2.1628 | 2.5028 | 2.5028 | 3.1485 | 3.1485 | C3 | 1.4203 | 2.1628 | 2.5174 | 1.0965 | 3.5035 | 1.0983 | 2.8088 | C4 | 1.4203 | 2.1628 | 2.5174 | 3.5035 | 1.0965 | 2.8088 | 1.0983 | H5 | 2.2011 | 2.5028 | 1.0965 | 3.5035 | 4.3982 | 1.8750 | 3.8977 | H6 | 2.2011 | 2.5028 | 3.5035 | 1.0965 | 4.3982 | 3.8977 | 1.8750 | H7 | 2.1998 | 3.1485 | 1.0983 | 2.8088 | 1.8750 | 3.8977 | 2.6548 | H8 | 2.1998 | 3.1485 | 2.8088 | 1.0983 | 3.8977 | 1.8750 | 2.6548 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.457 | C1 | C3 | H7 | 121.186 | |
C1 | C4 | H6 | 121.457 | C1 | C4 | H8 | 121.186 | |
H2 | C1 | C3 | 117.599 | H2 | C1 | C4 | 117.599 | |
C3 | C1 | C4 | 124.802 | H5 | C3 | H7 | 117.357 | |
H6 | C4 | H8 | 117.357 |