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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -515.299871 |
Energy at 298.15K | |
HF Energy | -514.651383 |
Nuclear repulsion energy | 151.996466 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3168 | 3049 | ||||
2 | A1 | 3036 | 2922 | ||||
3 | A1 | 1512 | 1455 | ||||
4 | A1 | 1422 | 1369 | ||||
5 | A1 | 1307 | 1258 | ||||
6 | A1 | 1028 | 989 | ||||
7 | A1 | 700 | 674 | ||||
8 | A1 | 369 | 356 | ||||
9 | A2 | 3091 | 2976 | ||||
10 | A2 | 1472 | 1417 | ||||
11 | A2 | 920 | 886 | ||||
12 | A2 | 34i | 33i | ||||
13 | B1 | 3096 | 2980 | ||||
14 | B1 | 1493 | 1437 | ||||
15 | B1 | 1082 | 1041 | ||||
16 | B1 | 426 | 410 | ||||
17 | B1 | 155 | 149 | ||||
18 | B2 | 3165 | 3047 | ||||
19 | B2 | 3031 | 2917 | ||||
20 | B2 | 1481 | 1426 | ||||
21 | B2 | 1412 | 1359 | ||||
22 | B2 | 1227 | 1181 | ||||
23 | B2 | 947 | 912 | ||||
24 | B2 | 388 | 373 |
A | B | C |
---|---|---|
0.29112 | 0.16128 | 0.10795 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.257 |
S2 | 0.000 | 0.000 | 1.386 |
C3 | 0.000 | 1.270 | -1.072 |
C4 | 0.000 | -1.270 | -1.072 |
H5 | 0.000 | 2.154 | -0.436 |
H6 | 0.000 | -2.154 | -0.436 |
H7 | 0.882 | 1.290 | -1.724 |
H8 | -0.882 | 1.290 | -1.724 |
H9 | -0.882 | -1.290 | -1.724 |
H10 | 0.882 | -1.290 | -1.724 |
C1 | S2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.6428 | 1.5095 | 1.5095 | 2.1615 | 2.1615 | 2.1430 | 2.1430 | 2.1430 | 2.1430 | S2 | 1.6428 | 2.7672 | 2.7672 | 2.8216 | 2.8216 | 3.4802 | 3.4802 | 3.4802 | 3.4802 | C3 | 1.5095 | 2.7672 | 2.5402 | 1.0889 | 3.4827 | 1.0962 | 1.0962 | 2.7846 | 2.7846 | C4 | 1.5095 | 2.7672 | 2.5402 | 3.4827 | 1.0889 | 2.7846 | 2.7846 | 1.0962 | 1.0962 | H5 | 2.1615 | 2.8216 | 1.0889 | 3.4827 | 4.3080 | 1.7837 | 1.7837 | 3.7807 | 3.7807 | H6 | 2.1615 | 2.8216 | 3.4827 | 1.0889 | 4.3080 | 3.7807 | 3.7807 | 1.7837 | 1.7837 | H7 | 2.1430 | 3.4802 | 1.0962 | 2.7846 | 1.7837 | 3.7807 | 1.7631 | 3.1244 | 2.5794 | H8 | 2.1430 | 3.4802 | 1.0962 | 2.7846 | 1.7837 | 3.7807 | 1.7631 | 2.5794 | 3.1244 | H9 | 2.1430 | 3.4802 | 2.7846 | 1.0962 | 3.7807 | 1.7837 | 3.1244 | 2.5794 | 1.7631 | H10 | 2.1430 | 3.4802 | 2.7846 | 1.0962 | 3.7807 | 1.7837 | 2.5794 | 3.1244 | 1.7631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 111.554 | C1 | C3 | H7 | 109.639 | |
C1 | C3 | H8 | 109.639 | C1 | C4 | H6 | 111.554 | |
C1 | C4 | H9 | 109.639 | C1 | C4 | H10 | 109.639 | |
S2 | C1 | C3 | 122.710 | S2 | C1 | C4 | 122.710 | |
C3 | C1 | C4 | 114.580 | H5 | C3 | H7 | 109.422 | |
H5 | C3 | H8 | 109.422 | H6 | C4 | H9 | 109.422 | |
H6 | C4 | H10 | 109.422 | H7 | C3 | H8 | 107.057 | |
H9 | C4 | H10 | 107.057 |