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 | -153.443212 |
Energy at 298.15K | -153.447339 |
Nuclear repulsion energy | 70.263397 |
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' | 3920 | 3744 | 32.11 | |||
2 | A' | 3286 | 3139 | 10.15 | |||
3 | A' | 3231 | 3086 | 6.60 | |||
4 | A' | 3180 | 3038 | 5.60 | |||
5 | A' | 1744 | 1666 | 137.15 | |||
6 | A' | 1472 | 1406 | 17.22 | |||
7 | A' | 1392 | 1330 | 1.49 | |||
8 | A' | 1344 | 1284 | 5.61 | |||
9 | A' | 1153 | 1101 | 181.51 | |||
10 | A' | 973 | 930 | 11.44 | |||
11 | A' | 493 | 471 | 13.96 | |||
12 | A" | 1002 | 957 | 36.74 | |||
13 | A" | 812 | 776 | 57.65 | |||
14 | A" | 716 | 684 | 0.03 | |||
15 | A" | 429 | 409 | 110.05 |
A | B | C |
---|---|---|
2.01468 | 0.35162 | 0.29937 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.213 | -0.115 | 0.000 |
C2 | 0.000 | 0.443 | 0.000 |
O3 | -1.196 | -0.207 | 0.000 |
H4 | 1.353 | -1.193 | 0.000 |
H5 | 2.096 | 0.513 | 0.000 |
H6 | -0.147 | 1.519 | 0.000 |
H7 | -1.017 | -1.149 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3356 | 2.4109 | 1.0870 | 1.0826 | 2.1259 | 2.4589 | C2 | 1.3356 | 1.3611 | 2.1229 | 2.0968 | 1.0857 | 1.8895 | O3 | 2.4109 | 1.3611 | 2.7325 | 3.3692 | 2.0199 | 0.9587 | H4 | 1.0870 | 2.1229 | 2.7325 | 1.8603 | 3.0988 | 2.3705 | H5 | 1.0826 | 2.0968 | 3.3692 | 1.8603 | 2.4579 | 3.5288 | H6 | 2.1259 | 1.0857 | 2.0199 | 3.0988 | 2.4579 | 2.8065 | H7 | 2.4589 | 1.8895 | 0.9587 | 2.3705 | 3.5288 | 2.8065 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.761 | C1 | C2 | H6 | 122.463 | |
C2 | C1 | H4 | 122.062 | C2 | C1 | H5 | 119.882 | |
C2 | O3 | H7 | 107.819 | O3 | C2 | H6 | 110.776 | |
H4 | C1 | H5 | 118.056 |