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 | -191.294091 |
Energy at 298.15K | -191.297509 |
HF Energy | -190.706143 |
Nuclear repulsion energy | 101.479490 |
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' | 3751 | 3572 | 30.38 | |||
2 | A' | 3241 | 3087 | 6.06 | |||
3 | A' | 3151 | 3001 | 15.12 | |||
4 | A' | 2082 | 1982 | 33.60 | |||
5 | A' | 1543 | 1469 | 44.22 | |||
6 | A' | 1458 | 1388 | 57.93 | |||
7 | A' | 1323 | 1260 | 0.87 | |||
8 | A' | 1223 | 1164 | 119.78 | |||
9 | A' | 1006 | 958 | 111.23 | |||
10 | A' | 929 | 885 | 34.99 | |||
11 | A' | 619 | 590 | 19.86 | |||
12 | A' | 207 | 198 | 0.73 | |||
13 | A" | 3224 | 3070 | 10.17 | |||
14 | A" | 1064 | 1013 | 0.97 | |||
15 | A" | 902 | 859 | 23.15 | |||
16 | A" | 626 | 596 | 0.72 | |||
17 | A" | 407 | 388 | 136.85 | |||
18 | A" | 260 | 247 | 2.84 |
A | B | C |
---|---|---|
1.43623 | 0.14393 | 0.13443 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.668 | -0.488 | 0.000 |
C2 | 0.000 | 0.647 | 0.000 |
C3 | -0.660 | 1.786 | 0.000 |
O4 | 0.118 | -1.756 | 0.000 |
H5 | 1.754 | -0.531 | 0.000 |
H6 | -0.947 | 2.285 | 0.926 |
H7 | -0.947 | 2.285 | -0.926 |
H8 | -0.851 | -1.661 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3168 | 2.6340 | 1.3820 | 1.0866 | 3.3400 | 3.3400 | 1.9192 | C2 | 1.3168 | 1.3172 | 2.4053 | 2.1128 | 2.1068 | 2.1068 | 2.4596 | C3 | 2.6340 | 1.3172 | 3.6267 | 3.3467 | 1.0904 | 1.0904 | 3.4528 | O4 | 1.3820 | 2.4053 | 3.6267 | 2.0435 | 4.2801 | 4.2801 | 0.9732 | H5 | 1.0866 | 2.1128 | 3.3467 | 2.0435 | 4.0104 | 4.0104 | 2.8391 | H6 | 3.3400 | 2.1068 | 1.0904 | 4.2801 | 4.0104 | 1.8529 | 4.0545 | H7 | 3.3400 | 2.1068 | 1.0904 | 4.2801 | 4.0104 | 1.8529 | 4.0545 | H8 | 1.9192 | 2.4596 | 3.4528 | 0.9732 | 2.8391 | 4.0545 | 4.0545 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.592 | C1 | O4 | H8 | 107.884 | |
C2 | C1 | O4 | 126.044 | C2 | C1 | H5 | 122.773 | |
C2 | C3 | H6 | 121.826 | C2 | C3 | H7 | 121.826 | |
O4 | C1 | H5 | 111.183 | H6 | C3 | H7 | 116.347 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.079 | |||
2 | C | 0.035 | |||
3 | C | -0.463 | |||
4 | O | -0.714 | |||
5 | H | 0.215 | |||
6 | H | 0.197 | |||
7 | H | 0.197 | |||
8 | H | 0.454 |
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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> | 88.611 |
---|---|
(<r2>)1/2 | 9.413 |