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 | -491.984752 |
Energy at 298.15K | -491.988447 |
HF Energy | -491.543586 |
Nuclear repulsion energy | 93.796419 |
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' | 3458 | 3266 | 0.22 | |||
2 | A' | 3118 | 2945 | 29.07 | |||
3 | A' | 2730 | 2578 | 2.43 | |||
4 | A' | 1699 | 1604 | 107.50 | |||
5 | A' | 1436 | 1356 | 22.52 | |||
6 | A' | 1247 | 1177 | 30.83 | |||
7 | A' | 970 | 916 | 48.93 | |||
8 | A' | 742 | 701 | 61.67 | |||
9 | A' | 440 | 415 | 19.28 | |||
10 | A" | 1085 | 1024 | 4.97 | |||
11 | A" | 746 | 704 | 77.45 | |||
12 | A" | 361 | 341 | 42.33 |
A | B | C |
---|---|---|
1.90175 | 0.20101 | 0.18179 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.249 | 1.040 | 0.000 |
C2 | 0.000 | 0.775 | 0.000 |
S3 | -0.620 | -0.879 | 0.000 |
H4 | 1.388 | 2.057 | 0.000 |
H5 | -0.811 | 1.514 | 0.000 |
H6 | 0.602 | -1.446 | 0.000 |
N1 | C2 | S3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.2763 | 2.6784 | 1.0259 | 2.1132 | 2.5688 | C2 | 1.2763 | 1.7665 | 1.8892 | 1.0967 | 2.3014 | S3 | 2.6784 | 1.7665 | 3.5566 | 2.3999 | 1.3473 | H4 | 1.0259 | 1.8892 | 3.5566 | 2.2654 | 3.5896 | H5 | 2.1132 | 1.0967 | 2.3999 | 2.2654 | 3.2795 | H6 | 2.5688 | 2.3014 | 1.3473 | 3.5896 | 3.2795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | S3 | 122.527 | N1 | C2 | H5 | 125.711 | |
C2 | N1 | H4 | 109.812 | C2 | S3 | H6 | 94.346 | |
S3 | C2 | H5 | 111.763 |