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 | -492.038949 |
Energy at 298.15K | -492.042639 |
HF Energy | -491.577165 |
Nuclear repulsion energy | 93.425139 |
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' | 3482 | 3331 | 0.19 | |||
2 | A' | 3109 | 2974 | 29.30 | |||
3 | A' | 2751 | 2632 | 0.04 | |||
4 | A' | 1705 | 1631 | 107.34 | |||
5 | A' | 1406 | 1345 | 24.33 | |||
6 | A' | 1226 | 1172 | 26.02 | |||
7 | A' | 944 | 904 | 39.24 | |||
8 | A' | 723 | 692 | 56.70 | |||
9 | A' | 428 | 409 | 17.75 | |||
10 | A" | 1080 | 1033 | 3.72 | |||
11 | A" | 736 | 704 | 64.09 | |||
12 | A" | 366 | 351 | 37.07 |
A | B | C |
---|---|---|
1.88688 | 0.19935 | 0.18030 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.248 | 1.049 | 0.000 |
C2 | 0.000 | 0.781 | 0.000 |
S3 | -0.619 | -0.886 | 0.000 |
H4 | 1.365 | 2.072 | 0.000 |
H5 | -0.821 | 1.522 | 0.000 |
H6 | 0.614 | -1.441 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2769 | 2.6891 | 1.0296 | 2.1225 | 2.5701 | C2 | 1.2769 | 1.7781 | 1.8793 | 1.1060 | 2.3053 | S3 | 2.6891 | 1.7781 | 3.5620 | 2.4168 | 1.3516 | H4 | 1.0296 | 1.8793 | 3.5620 | 2.2543 | 3.5929 | H5 | 2.1225 | 1.1060 | 2.4168 | 2.2543 | 3.2924 | H6 | 2.5701 | 2.3053 | 1.3516 | 3.5929 | 3.2924 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.489 | N1 | C2 | H5 | 125.780 | |
C2 | N1 | H4 | 108.656 | C2 | S3 | H6 | 93.890 | |
S3 | C2 | H5 | 111.731 |