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 | -492.119478 |
Energy at 298.15K | -492.123235 |
HF Energy | -491.623659 |
Nuclear repulsion energy | 94.671822 |
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' | 3618 | 3364 | 6.92 | |||
2 | A' | 3181 | 2958 | 23.14 | |||
3 | A' | 2813 | 2616 | 1.60 | |||
4 | A' | 1754 | 1631 | 155.42 | |||
5 | A' | 1450 | 1348 | 27.90 | |||
6 | A' | 1253 | 1165 | 27.12 | |||
7 | A' | 972 | 904 | 51.83 | |||
8 | A' | 745 | 693 | 63.95 | |||
9 | A' | 439 | 408 | 20.36 | |||
10 | A" | 1132 | 1053 | 3.89 | |||
11 | A" | 768 | 714 | 71.05 | |||
12 | A" | 380 | 353 | 35.76 |
A | B | C |
---|---|---|
1.97140 | 0.20350 | 0.18446 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.224 | 1.051 | 0.000 |
C2 | 0.000 | 0.769 | 0.000 |
S3 | -0.607 | -0.879 | 0.000 |
H4 | 1.353 | 2.051 | 0.000 |
H5 | -0.805 | 1.494 | 0.000 |
H6 | 0.598 | -1.447 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2561 | 2.6602 | 1.0091 | 2.0774 | 2.5749 | C2 | 1.2561 | 1.7560 | 1.8648 | 1.0841 | 2.2948 | S3 | 2.6602 | 1.7560 | 3.5258 | 2.3816 | 1.3319 | H4 | 1.0091 | 1.8648 | 3.5258 | 2.2296 | 3.5791 | H5 | 2.0774 | 1.0841 | 2.3816 | 2.2296 | 3.2588 | H6 | 2.5749 | 2.2948 | 1.3319 | 3.5791 | 3.2588 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 123.198 | N1 | C2 | H5 | 125.011 | |
C2 | N1 | H4 | 110.340 | C2 | S3 | H6 | 95.011 | |
S3 | C2 | H5 | 111.791 |