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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -45.292326 |
Energy at 298.15K | -45.298248 |
HF Energy | -44.472977 |
Nuclear repulsion energy | 109.236325 |
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 | 3273 | 3119 | 1.07 | |||
2 | A | 3254 | 3100 | 0.35 | |||
3 | A | 3176 | 3026 | 15.73 | |||
4 | A | 3163 | 3014 | 14.09 | |||
5 | A | 3071 | 2926 | 25.90 | |||
6 | A | 1551 | 1478 | 11.01 | |||
7 | A | 1510 | 1439 | 17.35 | |||
8 | A | 1507 | 1435 | 8.56 | |||
9 | A | 1445 | 1376 | 5.80 | |||
10 | A | 1416 | 1349 | 43.46 | |||
11 | A | 1352 | 1288 | 13.05 | |||
12 | A | 1258 | 1199 | 0.85 | |||
13 | A | 1178 | 1123 | 3.89 | |||
14 | A | 1054 | 1004 | 0.20 | |||
15 | A | 1021 | 973 | 6.09 | |||
16 | A | 944 | 900 | 21.58 | |||
17 | A | 913 | 870 | 23.32 | |||
18 | A | 858 | 817 | 12.84 | |||
19 | A | 760 | 725 | 66.39 | |||
20 | A | 682 | 650 | 3.47 | |||
21 | A | 680 | 648 | 1.35 | |||
22 | A | 605 | 576 | 2.10 | |||
23 | A | 557 | 531 | 1.79 | |||
24 | A | 450 | 428 | 0.23 | |||
25 | A | 327 | 312 | 2.66 | |||
26 | A | 222 | 212 | 4.43 | |||
27 | A | 106 | 101 | 0.58 |
A | B | C |
---|---|---|
0.24029 | 0.08273 | 0.06226 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.119 | -1.698 | 0.000 |
C2 | -0.658 | 0.020 | -0.000 |
C3 | 1.359 | -0.922 | 0.000 |
H4 | -2.524 | -0.570 | -0.885 |
H5 | -2.591 | 0.973 | 0.001 |
H6 | -2.523 | -0.570 | 0.885 |
C7 | -2.165 | -0.034 | 0.000 |
S8 | 1.801 | 0.763 | 0.000 |
N9 | 0.058 | -1.168 | -0.000 |
H10 | -0.208 | 2.201 | -0.001 |
C11 | 0.121 | 1.168 | 0.000 |
H1 | C2 | C3 | H4 | H5 | H6 | C7 | S8 | N9 | H10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 3.2653 | 1.0858 | 4.8597 | 5.4146 | 4.8585 | 4.5954 | 2.4814 | 2.1273 | 4.5409 | 3.4941 | C2 | 3.2653 | 2.2262 | 2.1480 | 2.1553 | 2.1478 | 1.5080 | 2.5692 | 1.3878 | 2.2270 | 1.3875 | C3 | 1.0858 | 2.2262 | 3.9986 | 4.3813 | 3.9975 | 3.6340 | 1.7426 | 1.3235 | 3.4948 | 2.4300 | H4 | 4.8597 | 2.1480 | 3.9986 | 1.7804 | 1.7701 | 1.0950 | 4.6122 | 2.7952 | 3.7180 | 3.2865 | H5 | 5.4146 | 2.1553 | 4.3813 | 1.7804 | 1.7803 | 1.0942 | 4.3974 | 3.4069 | 2.6803 | 2.7187 | H6 | 4.8585 | 2.1478 | 3.9975 | 1.7701 | 1.7803 | 1.0949 | 4.6115 | 2.7943 | 3.7183 | 3.2861 | C7 | 4.5954 | 1.5080 | 3.6340 | 1.0950 | 1.0942 | 1.0949 | 4.0458 | 2.4959 | 2.9709 | 2.5829 | S8 | 2.4814 | 2.5692 | 1.7426 | 4.6122 | 4.3974 | 4.6115 | 4.0458 | 2.6017 | 2.4714 | 1.7289 | N9 | 2.1273 | 1.3878 | 1.3235 | 2.7952 | 3.4069 | 2.7943 | 2.4959 | 2.6017 | 3.3803 | 2.3378 | H10 | 4.5409 | 2.2270 | 3.4948 | 3.7180 | 2.6803 | 3.7183 | 2.9709 | 2.4714 | 3.3803 | 1.0840 | C11 | 3.4941 | 1.3875 | 2.4300 | 3.2865 | 2.7187 | 3.2861 | 2.5829 | 1.7289 | 2.3378 | 1.0840 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | S8 | 120.873 | H1 | C3 | N9 | 123.701 | |
C2 | C7 | H4 | 110.211 | C2 | C7 | H5 | 110.841 | |
C2 | C7 | H6 | 110.197 | C2 | N9 | C3 | 110.364 | |
C2 | C11 | S8 | 110.578 | C2 | C11 | H10 | 128.186 | |
C3 | S8 | C11 | 88.850 | H4 | C7 | H5 | 108.835 | |
H4 | C7 | H6 | 107.857 | H5 | C7 | H6 | 108.830 | |
C7 | C2 | N9 | 119.007 | C7 | C2 | C11 | 126.210 | |
S8 | C3 | N9 | 115.426 | S8 | C11 | H10 | 121.236 | |
N9 | C2 | C11 | 114.783 |