Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -492.285590 |
Energy at 298.15K | -492.289294 |
HF Energy | -491.622484 |
Nuclear repulsion energy | 94.184741 |
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' | 3484 | 3334 | ||||
2 | A' | 3101 | 2968 | ||||
3 | A' | 2700 | 2584 | ||||
4 | A' | 1649 | 1578 | ||||
5 | A' | 1397 | 1336 | ||||
6 | A' | 1214 | 1162 | ||||
7 | A' | 934 | 894 | ||||
8 | A' | 717 | 686 | ||||
9 | A' | 423 | 405 | ||||
10 | A" | 1077 | 1031 | ||||
11 | A" | 740 | 708 | ||||
12 | A" | 386 | 370 |
A | B | C |
---|---|---|
1.93395 | 0.20205 | 0.18294 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.241 | 1.043 | 0.000 |
C2 | 0.000 | 0.771 | 0.000 |
S3 | -0.616 | -0.878 | 0.000 |
H4 | 1.370 | 2.053 | 0.000 |
H5 | -0.805 | 1.500 | 0.000 |
H6 | 0.604 | -1.433 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2707 | 2.6724 | 1.0175 | 2.0967 | 2.5572 | C2 | 1.2707 | 1.7607 | 1.8761 | 1.0860 | 2.2858 | S3 | 2.6724 | 1.7607 | 3.5405 | 2.3856 | 1.3407 | H4 | 1.0175 | 1.8761 | 3.5405 | 2.2447 | 3.5691 | H5 | 2.0967 | 1.0860 | 2.3856 | 2.2447 | 3.2543 | H6 | 2.5572 | 2.2858 | 1.3407 | 3.5691 | 3.2543 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.847 | N1 | C2 | H5 | 125.486 | |
C2 | N1 | H4 | 109.660 | C2 | S3 | H6 | 93.980 | |
S3 | C2 | H5 | 111.667 |