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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -191.321927 |
Energy at 298.15K | -191.325363 |
HF Energy | -190.719224 |
Nuclear repulsion energy | 101.799109 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3918 | 3674 | 31.07 | |||
2 | A' | 3287 | 3082 | 6.65 | |||
3 | A' | 3204 | 3004 | 14.05 | |||
4 | A' | 2104 | 1973 | 35.75 | |||
5 | A' | 1563 | 1466 | 39.70 | |||
6 | A' | 1466 | 1375 | 64.12 | |||
7 | A' | 1328 | 1245 | 1.46 | |||
8 | A' | 1229 | 1152 | 112.29 | |||
9 | A' | 1013 | 950 | 113.84 | |||
10 | A' | 939 | 880 | 30.33 | |||
11 | A' | 623 | 584 | 19.90 | |||
12 | A' | 208 | 195 | 0.78 | |||
13 | A" | 3287 | 3082 | 9.53 | |||
14 | A" | 1069 | 1002 | 1.66 | |||
15 | A" | 914 | 857 | 20.34 | |||
16 | A" | 632 | 593 | 0.58 | |||
17 | A" | 393 | 369 | 133.44 | |||
18 | A" | 263 | 246 | 2.98 |
A | B | C |
---|---|---|
1.45163 | 0.14452 | 0.13504 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.664 | -0.489 | 0.000 |
C2 | 0.000 | 0.645 | 0.000 |
C3 | -0.652 | 1.786 | 0.000 |
O4 | 0.112 | -1.753 | 0.000 |
H5 | 1.744 | -0.527 | 0.000 |
H6 | -0.933 | 2.280 | 0.922 |
H7 | -0.933 | 2.280 | -0.922 |
H8 | -0.846 | -1.661 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3142 | 2.6283 | 1.3784 | 1.0807 | 3.3272 | 3.3272 | 1.9109 | C2 | 1.3142 | 1.3141 | 2.4003 | 2.1007 | 2.0964 | 2.0964 | 2.4562 | C3 | 2.6283 | 1.3141 | 3.6203 | 3.3297 | 1.0834 | 1.0834 | 3.4524 | O4 | 1.3784 | 2.4003 | 3.6203 | 2.0407 | 4.2671 | 4.2671 | 0.9628 | H5 | 1.0807 | 2.1007 | 3.3297 | 2.0407 | 3.9865 | 3.9865 | 2.8272 | H6 | 3.3272 | 2.0964 | 1.0834 | 4.2671 | 3.9865 | 1.8447 | 4.0487 | H7 | 3.3272 | 2.0964 | 1.0834 | 4.2671 | 3.9865 | 1.8447 | 4.0487 | H8 | 1.9109 | 2.4562 | 3.4524 | 0.9628 | 2.8272 | 4.0487 | 4.0487 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.416 | C1 | O4 | H8 | 108.106 | |
C2 | C1 | O4 | 126.097 | C2 | C1 | H5 | 122.300 | |
C2 | C3 | H6 | 121.647 | C2 | C3 | H7 | 121.647 | |
O4 | C1 | H5 | 111.603 | H6 | C3 | H7 | 116.706 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.140 | |||
2 | C | -0.005 | |||
3 | C | -0.335 | |||
4 | O | -0.617 | |||
5 | H | 0.166 | |||
6 | H | 0.149 | |||
7 | H | 0.149 | |||
8 | H | 0.354 |
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|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 88.191 |
---|---|
(<r2>)1/2 | 9.391 |