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 | -491.739154 |
Energy at 298.15K | -491.742742 |
HF Energy | -491.454966 |
Nuclear repulsion energy | 91.369427 |
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' | 3398 | 3260 | 3.22 | |||
2 | A' | 3113 | 2987 | 24.75 | |||
3 | A' | 2471 | 2371 | 16.12 | |||
4 | A' | 1657 | 1590 | 90.56 | |||
5 | A' | 1406 | 1349 | 18.26 | |||
6 | A' | 1194 | 1145 | 64.46 | |||
7 | A' | 911 | 874 | 50.64 | |||
8 | A' | 657 | 630 | 67.97 | |||
9 | A' | 422 | 405 | 15.40 | |||
10 | A" | 1089 | 1045 | 4.52 | |||
11 | A" | 738 | 708 | 106.58 | |||
12 | A" | 324 | 311 | 56.85 |
A | B | C |
---|---|---|
1.81794 | 0.18952 | 0.17163 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.260 | 1.079 | 0.000 |
C2 | 0.000 | 0.820 | 0.000 |
S3 | -0.631 | -0.913 | 0.000 |
H4 | 1.489 | 2.085 | 0.000 |
H5 | -0.828 | 1.539 | 0.000 |
H6 | 0.624 | -1.492 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2859 | 2.7468 | 1.0310 | 2.1372 | 2.6485 | C2 | 1.2859 | 1.8444 | 1.9535 | 1.0965 | 2.3947 | S3 | 2.7468 | 1.8444 | 3.6717 | 2.4599 | 1.3829 | H4 | 1.0310 | 1.9535 | 3.6717 | 2.3800 | 3.6794 | H5 | 2.1372 | 1.0965 | 2.4599 | 2.3800 | 3.3609 | H6 | 2.6485 | 2.3947 | 1.3829 | 3.6794 | 3.3609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 121.657 | N1 | C2 | H5 | 127.377 | |
C2 | N1 | H4 | 114.497 | C2 | S3 | H6 | 94.728 | |
S3 | C2 | H5 | 110.966 |