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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -152.672790 |
Energy at 298.15K | -152.675470 |
HF Energy | -152.299593 |
Nuclear repulsion energy | 63.888300 |
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' | 3388 | 3129 | 2.26 | |||
2 | A' | 3271 | 3021 | 3.02 | |||
3 | A' | 3086 | 2850 | 83.74 | |||
4 | A' | 1684 | 1556 | 28.55 | |||
5 | A' | 1536 | 1419 | 13.22 | |||
6 | A' | 1480 | 1367 | 7.59 | |||
7 | A' | 1183 | 1093 | 37.88 | |||
8 | A' | 1007 | 930 | 5.82 | |||
9 | A' | 523 | 483 | 16.39 | |||
10 | A" | 1051 | 971 | 1.68 | |||
11 | A" | 733 | 677 | 46.61 | |||
12 | A" | 449 | 415 | 1.18 |
A | B | C |
---|---|---|
2.25994 | 0.38435 | 0.32848 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.431 | 0.000 |
H2 | 0.321 | 1.484 | 0.000 |
C3 | 1.043 | -0.556 | 0.000 |
O4 | -1.180 | 0.143 | 0.000 |
H5 | 2.086 | -0.274 | 0.000 |
H6 | 0.775 | -1.602 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1015 | 1.4356 | 1.2143 | 2.2015 | 2.1757 | H2 | 1.1015 | 2.1645 | 2.0125 | 2.4914 | 3.1201 | C3 | 1.4356 | 2.1645 | 2.3300 | 1.0805 | 1.0803 | O4 | 1.2143 | 2.0125 | 2.3300 | 3.2921 | 2.6206 | H5 | 2.2015 | 2.4914 | 1.0805 | 3.2921 | 1.8667 | H6 | 2.1757 | 3.1201 | 1.0803 | 2.6206 | 1.8667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.443 | C1 | C3 | H6 | 119.044 | |
H2 | C1 | C3 | 116.493 | H2 | C1 | O4 | 120.610 | |
C3 | C1 | O4 | 122.897 | H5 | C3 | H6 | 119.513 |