Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -153.342389 |
Energy at 298.15K | -153.346520 |
Nuclear repulsion energy | 70.009517 |
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' | 3774 | 3572 | 25.26 | |||
2 | A' | 3297 | 3121 | 9.90 | |||
3 | A' | 3245 | 3072 | 6.50 | |||
4 | A' | 3197 | 3026 | 5.60 | |||
5 | A' | 1769 | 1674 | 116.33 | |||
6 | A' | 1493 | 1413 | 17.38 | |||
7 | A' | 1396 | 1322 | 0.04 | |||
8 | A' | 1363 | 1290 | 5.03 | |||
9 | A' | 1154 | 1093 | 188.57 | |||
10 | A' | 982 | 929 | 11.30 | |||
11 | A' | 498 | 471 | 13.55 | |||
12 | A" | 999 | 945 | 31.28 | |||
13 | A" | 830 | 785 | 60.62 | |||
14 | A" | 719 | 680 | 0.37 | |||
15 | A" | 442 | 419 | 135.26 |
A | B | C |
---|---|---|
1.99925 | 0.34960 | 0.29757 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.216 | -0.103 | 0.000 |
C2 | 0.000 | 0.446 | 0.000 |
O3 | -1.198 | -0.219 | 0.000 |
H4 | 1.371 | -1.180 | 0.000 |
H5 | 2.098 | 0.527 | 0.000 |
H6 | -0.164 | 1.521 | 0.000 |
H7 | -1.020 | -1.174 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3341 | 2.4162 | 1.0883 | 1.0841 | 2.1306 | 2.4795 | C2 | 1.3341 | 1.3697 | 2.1270 | 2.0994 | 1.0870 | 1.9147 | O3 | 2.4162 | 1.3697 | 2.7425 | 3.3788 | 2.0234 | 0.9719 | H4 | 1.0883 | 2.1270 | 2.7425 | 1.8560 | 3.1063 | 2.3910 | H5 | 1.0841 | 2.0994 | 3.3788 | 1.8560 | 2.4700 | 3.5522 | H6 | 2.1306 | 1.0870 | 2.0234 | 3.1063 | 2.4700 | 2.8277 | H7 | 2.4795 | 1.9147 | 0.9719 | 2.3910 | 3.5522 | 2.8277 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.665 | C1 | C2 | H6 | 122.962 | |
C2 | C1 | H4 | 122.485 | C2 | C1 | H5 | 120.139 | |
C2 | O3 | H7 | 108.518 | O3 | C2 | H6 | 110.373 | |
H4 | C1 | H5 | 117.376 |