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 | -29.200271 |
Energy at 298.15K | -29.204239 |
Nuclear repulsion energy | 38.839226 |
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' | 3614 | 3528 | 22.36 | |||
2 | A' | 3230 | 3153 | 24.14 | |||
3 | A' | 3200 | 3123 | 1.89 | |||
4 | A' | 3106 | 3031 | 5.24 | |||
5 | A' | 1618 | 1579 | 98.69 | |||
6 | A' | 1452 | 1418 | 19.50 | |||
7 | A' | 1339 | 1306 | 3.25 | |||
8 | A' | 1298 | 1267 | 2.98 | |||
9 | A' | 1061 | 1036 | 163.55 | |||
10 | A' | 914 | 892 | 44.70 | |||
11 | A' | 461 | 450 | 13.71 | |||
12 | A" | 938 | 915 | 85.09 | |||
13 | A" | 733 | 716 | 52.16 | |||
14 | A" | 642 | 627 | 3.33 | |||
15 | A" | 392 | 383 | 153.89 |
A | B | C |
---|---|---|
1.90383 | 0.32905 | 0.28056 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.256 | -0.074 | 0.000 |
C2 | 0.000 | 0.467 | 0.000 |
O3 | -1.227 | -0.261 | 0.000 |
H4 | 1.432 | -1.153 | 0.000 |
H5 | 2.124 | 0.585 | 0.000 |
H6 | -0.211 | 1.535 | 0.000 |
H7 | -1.065 | -1.233 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3678 | 2.4908 | 1.0937 | 1.0897 | 2.1774 | 2.5949 | C2 | 1.3678 | 1.4271 | 2.1622 | 2.1274 | 1.0887 | 2.0060 | O3 | 2.4908 | 1.4271 | 2.8047 | 3.4567 | 2.0639 | 0.9850 | H4 | 1.0937 | 2.1622 | 2.8047 | 1.8715 | 3.1505 | 2.4983 | H5 | 1.0897 | 2.1274 | 3.4567 | 1.8715 | 2.5207 | 3.6712 | H6 | 2.1774 | 1.0887 | 2.0639 | 3.1505 | 2.5207 | 2.8967 | H7 | 2.5949 | 2.0060 | 0.9850 | 2.4983 | 3.6712 | 2.8967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.037 | C1 | C2 | H6 | 124.450 | |
C2 | C1 | H4 | 122.510 | C2 | C1 | H5 | 119.497 | |
C2 | O3 | H7 | 111.210 | O3 | C2 | H6 | 109.513 | |
H4 | C1 | H5 | 117.993 |