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 | -642.562412 |
Energy at 298.15K | -642.569501 |
HF Energy | -642.090000 |
Nuclear repulsion energy | 257.569782 |
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' | 3604 | 3379 | 47.95 | |||
2 | A' | 3301 | 3095 | 1.12 | |||
3 | A' | 3174 | 2977 | 0.07 | |||
4 | A' | 1682 | 1577 | 42.59 | |||
5 | A' | 1536 | 1441 | 13.82 | |||
6 | A' | 1458 | 1367 | 0.84 | |||
7 | A' | 1096 | 1028 | 19.31 | |||
8 | A' | 927 | 869 | 170.84 | |||
9 | A' | 823 | 772 | 33.81 | |||
10 | A' | 678 | 636 | 72.40 | |||
11 | A' | 622 | 583 | 130.33 | |||
12 | A' | 375 | 352 | 34.33 | |||
13 | A' | 340 | 319 | 52.63 | |||
14 | A' | 245 | 230 | 8.41 | |||
15 | A" | 3751 | 3518 | 63.35 | |||
16 | A" | 3306 | 3101 | 0.75 | |||
17 | A" | 1543 | 1447 | 13.74 | |||
18 | A" | 1194 | 1120 | 26.11 | |||
19 | A" | 1081 | 1014 | 8.02 | |||
20 | A" | 926 | 868 | 17.31 | |||
21 | A" | 314 | 294 | 1.75 | |||
22 | A" | 258 | 242 | 16.50 | |||
23 | A" | 175 | 164 | 15.87 | |||
24 | A" | 173 | 162 | 23.80 |
A | B | C |
---|---|---|
0.13001 | 0.12993 | 0.12304 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.558 | 1.667 | 0.000 |
S2 | -0.098 | -0.125 | 0.000 |
N3 | 1.668 | -0.063 | 0.000 |
O4 | -0.558 | -0.786 | 1.429 |
O5 | -0.558 | -0.786 | -1.429 |
H6 | -1.644 | 1.710 | 0.000 |
H7 | -0.135 | 2.100 | 0.902 |
H8 | -0.135 | 2.100 | -0.902 |
H9 | 2.043 | -0.452 | 0.856 |
H10 | 2.043 | -0.452 | -0.856 |
C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8500 | 2.8192 | 2.8390 | 2.8390 | 1.0869 | 1.0860 | 1.0860 | 3.4623 | 3.4623 | S2 | 1.8500 | 1.7672 | 1.6405 | 1.6405 | 2.3990 | 2.4012 | 2.4012 | 2.3288 | 2.3288 | N3 | 2.8192 | 1.7672 | 2.7423 | 2.7423 | 3.7566 | 2.9570 | 2.9570 | 1.0126 | 1.0126 | O4 | 2.8390 | 1.6405 | 2.7423 | 2.8585 | 3.0742 | 2.9645 | 3.7340 | 2.6838 | 3.4784 | O5 | 2.8390 | 1.6405 | 2.7423 | 2.8585 | 3.0742 | 3.7340 | 2.9645 | 3.4784 | 2.6838 | H6 | 1.0869 | 2.3990 | 3.7566 | 3.0742 | 3.0742 | 1.8007 | 1.8007 | 4.3587 | 4.3587 | H7 | 1.0860 | 2.4012 | 2.9570 | 2.9645 | 3.7340 | 1.8007 | 1.8032 | 3.3555 | 3.7879 | H8 | 1.0860 | 2.4012 | 2.9570 | 3.7340 | 2.9645 | 1.8007 | 1.8032 | 3.7879 | 3.3555 | H9 | 3.4623 | 2.3288 | 1.0126 | 2.6838 | 3.4784 | 4.3587 | 3.3555 | 3.7879 | 1.7130 | H10 | 3.4623 | 2.3288 | 1.0126 | 3.4784 | 2.6838 | 4.3587 | 3.7879 | 3.3555 | 1.7130 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | N3 | 102.387 | C1 | S2 | O4 | 108.704 | |
C1 | S2 | O5 | 108.704 | S2 | C1 | H6 | 106.641 | |
S2 | C1 | H7 | 106.838 | S2 | C1 | H8 | 106.838 | |
S2 | N3 | H9 | 110.874 | S2 | N3 | H10 | 110.874 | |
N3 | S2 | O4 | 107.111 | N3 | S2 | O5 | 107.111 | |
O4 | S2 | O5 | 121.201 | H6 | C1 | H7 | 111.927 | |
H6 | C1 | H8 | 111.927 | H7 | C1 | H8 | 112.234 | |
H9 | N3 | H10 | 115.530 |