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 H in | 1A' |
hartrees | |
---|---|
Energy at 0K | -228.089015 |
Energy at 298.15K | -228.093750 |
HF Energy | -227.649907 |
Nuclear repulsion energy | 116.719704 |
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' | 3581 | 3402 | 30.88 | |||
2 | A' | 3066 | 2913 | 81.57 | |||
3 | A' | 3048 | 2896 | 9.55 | |||
4 | A' | 1634 | 1552 | 25.38 | |||
5 | A' | 1567 | 1488 | 13.14 | |||
6 | A' | 1451 | 1379 | 63.66 | |||
7 | A' | 1431 | 1360 | 8.74 | |||
8 | A' | 1313 | 1248 | 68.11 | |||
9 | A' | 1064 | 1011 | 34.32 | |||
10 | A' | 874 | 830 | 59.15 | |||
11 | A' | 744 | 707 | 10.62 | |||
12 | A' | 303 | 288 | 21.02 | |||
13 | A" | 3093 | 2938 | 24.73 | |||
14 | A" | 1243 | 1181 | 6.95 | |||
15 | A" | 1141 | 1084 | 0.36 | |||
16 | A" | 782 | 743 | 0.03 | |||
17 | A" | 348 | 330 | 130.27 | |||
18 | A" | 120 | 114 | 33.40 |
A | B | C |
---|---|---|
0.57507 | 0.21154 | 0.15931 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.959 | 0.000 |
C2 | 0.957 | -0.221 | 0.000 |
O3 | -1.389 | 0.521 | 0.000 |
O4 | 0.545 | -1.412 | 0.000 |
H5 | -1.405 | -0.464 | 0.000 |
H6 | 0.190 | 1.580 | 0.889 |
H7 | 0.190 | 1.580 | -0.889 |
H8 | 2.035 | 0.005 | 0.000 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5193 | 1.4564 | 2.4331 | 1.9999 | 1.1012 | 1.1012 | 2.2475 | C2 | 1.5193 | 2.4607 | 1.2608 | 2.3751 | 2.1500 | 2.1500 | 1.1011 | O3 | 1.4564 | 2.4607 | 2.7344 | 0.9848 | 2.0993 | 2.0993 | 3.4626 | O4 | 2.4331 | 1.2608 | 2.7344 | 2.1687 | 3.1419 | 3.1419 | 2.0564 | H5 | 1.9999 | 2.3751 | 0.9848 | 2.1687 | 2.7414 | 2.7414 | 3.4721 | H6 | 1.1012 | 2.1500 | 2.0993 | 3.1419 | 2.7414 | 1.7782 | 2.5835 | H7 | 1.1012 | 2.1500 | 2.0993 | 3.1419 | 2.7414 | 1.7782 | 2.5835 | H8 | 2.2475 | 1.1011 | 3.4626 | 2.0564 | 3.4721 | 2.5835 | 2.5835 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.853 | C1 | C2 | H8 | 117.225 | |
C1 | O3 | H5 | 108.463 | C2 | C1 | O3 | 111.548 | |
C2 | C1 | H6 | 109.219 | C2 | C1 | H7 | 109.219 | |
O3 | C1 | H6 | 109.545 | O3 | C1 | H7 | 109.545 | |
O4 | C2 | H8 | 120.922 | H6 | C1 | H7 | 107.682 |