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 | -475.950078 |
Energy at 298.15K | -475.953747 |
HF Energy | -475.540772 |
Nuclear repulsion energy | 92.949960 |
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' | 3280 | 3104 | 9.32 | |||
2 | A' | 3223 | 3051 | 4.30 | |||
3 | A' | 3191 | 3020 | 2.80 | |||
4 | A' | 2730 | 2584 | 14.79 | |||
5 | A' | 1712 | 1620 | 18.89 | |||
6 | A' | 1472 | 1393 | 6.74 | |||
7 | A' | 1346 | 1274 | 1.50 | |||
8 | A' | 1117 | 1058 | 23.38 | |||
9 | A' | 932 | 882 | 7.07 | |||
10 | A' | 725 | 686 | 12.74 | |||
11 | A' | 391 | 370 | 3.84 | |||
12 | A" | 1005 | 951 | 25.71 | |||
13 | A" | 896 | 848 | 39.35 | |||
14 | A" | 606 | 573 | 11.38 | |||
15 | A" | 243 | 230 | 19.04 |
A | B | C |
---|---|---|
1.66751 | 0.19221 | 0.17234 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.294 | 1.102 | 0.000 |
C2 | 0.000 | 0.768 | 0.000 |
S3 | -0.697 | -0.859 | 0.000 |
H4 | 2.090 | 0.361 | 0.000 |
H5 | 1.591 | 2.147 | 0.000 |
H6 | -0.772 | 1.535 | 0.000 |
H7 | 0.474 | -1.525 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3362 | 2.7939 | 1.0879 | 1.0865 | 2.1106 | 2.7515 | C2 | 1.3362 | 1.7695 | 2.1297 | 2.1055 | 1.0884 | 2.3411 | S3 | 2.7939 | 1.7695 | 3.0422 | 3.7772 | 2.3952 | 1.3470 | H4 | 1.0879 | 2.1297 | 3.0422 | 1.8545 | 3.0938 | 2.4834 | H5 | 1.0865 | 2.1055 | 3.7772 | 1.8545 | 2.4407 | 3.8377 | H6 | 2.1106 | 1.0884 | 2.3952 | 3.0938 | 2.4407 | 3.3040 | H7 | 2.7515 | 2.3411 | 1.3470 | 2.4834 | 3.8377 | 3.3040 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 127.659 | C1 | C2 | H6 | 120.685 | |
C2 | C1 | H4 | 122.595 | C2 | C1 | H5 | 120.353 | |
C2 | S3 | H7 | 96.448 | S3 | C2 | H6 | 111.656 | |
H4 | C1 | H5 | 117.052 |