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 | -266.416330 |
Energy at 298.15K | -266.421330 |
HF Energy | -265.626380 |
Nuclear repulsion energy | 163.290195 |
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' | 3354 | 3217 | ||||
2 | A' | 3230 | 3098 | ||||
3 | A' | 3195 | 3065 | ||||
4 | A' | 3005 | 2883 | ||||
5 | A' | 1727 | 1657 | ||||
6 | A' | 1665 | 1597 | ||||
7 | A' | 1489 | 1429 | ||||
8 | A' | 1444 | 1385 | ||||
9 | A' | 1425 | 1367 | ||||
10 | A' | 1296 | 1243 | ||||
11 | A' | 1122 | 1077 | ||||
12 | A' | 995 | 955 | ||||
13 | A' | 891 | 855 | ||||
14 | A' | 503 | 483 | ||||
15 | A' | 292 | 280 | ||||
16 | A" | 1027 | 985 | ||||
17 | A" | 960 | 921 | ||||
18 | A" | 843 | 808 | ||||
19 | A" | 756 | 725 | ||||
20 | A" | 367 | 352 | ||||
21 | A" | 261 | 250 |
A | B | C |
---|---|---|
0.32530 | 0.16543 | 0.10966 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.100 | 0.000 |
C2 | 1.253 | 0.367 | 0.000 |
C3 | -1.191 | 0.432 | 0.000 |
O4 | 1.327 | -0.877 | 0.000 |
O5 | -1.328 | -0.899 | 0.000 |
H6 | -0.406 | -1.276 | 0.000 |
H7 | 0.009 | 2.188 | 0.000 |
H8 | 2.189 | 0.959 | 0.000 |
H9 | -2.152 | 0.949 | 0.000 |
C1 | C2 | C3 | O4 | O5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4517 | 1.3655 | 2.3817 | 2.4007 | 2.4106 | 1.0873 | 2.1931 | 2.1570 | C2 | 1.4517 | 2.4445 | 1.2463 | 2.8748 | 2.3345 | 2.2054 | 1.1073 | 3.4537 | C3 | 1.3655 | 2.4445 | 2.8381 | 1.3387 | 1.8795 | 2.1262 | 3.4202 | 1.0908 | O4 | 2.3817 | 1.2463 | 2.8381 | 2.6554 | 1.7785 | 3.3366 | 2.0281 | 3.9288 | O5 | 2.4007 | 2.8748 | 1.3387 | 2.6554 | 0.9958 | 3.3641 | 3.9775 | 2.0232 | H6 | 2.4106 | 2.3345 | 1.8795 | 1.7785 | 0.9958 | 3.4882 | 3.4243 | 2.8274 | H7 | 1.0873 | 2.2054 | 2.1262 | 3.3366 | 3.3641 | 3.4882 | 2.5025 | 2.4903 | H8 | 2.1931 | 1.1073 | 3.4202 | 2.0281 | 3.9775 | 3.4243 | 2.5025 | 4.3402 | H9 | 2.1570 | 3.4537 | 1.0908 | 3.9288 | 2.0232 | 2.8274 | 2.4903 | 4.3402 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.775 | C1 | C2 | H8 | 117.330 | |
C1 | C3 | O5 | 125.187 | C1 | C3 | H9 | 122.441 | |
C2 | C1 | C3 | 120.348 | C2 | C1 | H7 | 119.902 | |
C3 | C1 | H7 | 119.751 | C3 | O5 | H6 | 106.313 | |
O4 | C2 | H8 | 118.895 | O5 | C3 | H9 | 112.371 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.449 | |||
2 | C | 0.354 | |||
3 | C | 0.276 | |||
4 | O | -0.615 | |||
5 | O | -0.719 | |||
6 | H | 0.531 | |||
7 | H | 0.215 | |||
8 | H | 0.180 | |||
9 | H | 0.226 |
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> | 103.987 |
---|---|
(<r2>)1/2 | 10.197 |