Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -599.163453 |
Energy at 298.15K | -599.171518 |
HF Energy | -598.639171 |
Nuclear repulsion energy | 222.994192 |
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 | 3699 | 3519 | 83.11 | |||
2 | A | 3555 | 3382 | 35.96 | |||
3 | A | 3528 | 3356 | 113.95 | |||
4 | A | 3525 | 3354 | 1.39 | |||
5 | A | 3419 | 3252 | 0.67 | |||
6 | A | 1763 | 1677 | 21.61 | |||
7 | A | 1664 | 1583 | 181.37 | |||
8 | A | 1536 | 1462 | 177.92 | |||
9 | A | 1463 | 1392 | 119.84 | |||
10 | A | 1336 | 1270 | 243.59 | |||
11 | A | 1321 | 1257 | 1.32 | |||
12 | A | 1176 | 1119 | 87.98 | |||
13 | A | 1002 | 953 | 41.75 | |||
14 | A | 898 | 854 | 83.76 | |||
15 | A | 831 | 791 | 72.80 | |||
16 | A | 752 | 715 | 70.87 | |||
17 | A | 642 | 610 | 10.60 | |||
18 | A | 571 | 544 | 432.46 | |||
19 | A | 515 | 490 | 0.67 | |||
20 | A | 511 | 486 | 3.12 | |||
21 | A | 406 | 386 | 2.95 | |||
22 | A | 338 | 321 | 17.60 | |||
23 | A | 315 | 300 | 15.31 | |||
24 | A | 111 | 106 | 22.11 |
A | B | C |
---|---|---|
0.30226 | 0.08462 | 0.06686 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.609 | -1.718 | 0.001 |
N2 | 0.848 | -0.730 | -0.001 |
S3 | -1.782 | -0.342 | 0.000 |
C4 | -0.185 | 0.181 | -0.000 |
H5 | 1.203 | 1.674 | 0.000 |
H6 | -0.496 | 2.201 | 0.001 |
N7 | 0.206 | 1.476 | -0.000 |
H8 | 2.699 | -0.584 | -0.843 |
H9 | 2.697 | -0.585 | 0.845 |
N10 | 2.218 | -0.261 | 0.001 |
H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0161 | 2.7579 | 2.0584 | 3.4430 | 4.0718 | 3.2186 | 2.5230 | 2.5213 | 2.1703 | N2 | 1.0161 | 2.6580 | 1.3779 | 2.4299 | 3.2250 | 2.2972 | 2.0385 | 2.0387 | 1.4480 | S3 | 2.7579 | 2.6580 | 1.6796 | 3.6015 | 2.8494 | 2.6936 | 4.5655 | 4.5641 | 4.0003 | C4 | 2.0584 | 1.3779 | 1.6796 | 2.0385 | 2.0438 | 1.3524 | 3.1009 | 3.1001 | 2.4439 | H5 | 3.4430 | 2.4299 | 3.6015 | 2.0385 | 1.7797 | 1.0162 | 2.8364 | 2.8367 | 2.1852 | H6 | 4.0718 | 3.2250 | 2.8494 | 2.0438 | 1.7797 | 1.0102 | 4.3220 | 4.3216 | 3.6653 | N7 | 3.2186 | 2.2972 | 2.6936 | 1.3524 | 1.0162 | 1.0102 | 3.3414 | 3.3414 | 2.6580 | H8 | 2.5230 | 2.0385 | 4.5655 | 3.1009 | 2.8364 | 4.3220 | 3.3414 | 1.6874 | 1.0230 | H9 | 2.5213 | 2.0387 | 4.5641 | 3.1001 | 2.8367 | 4.3216 | 3.3414 | 1.6874 | 1.0230 | N10 | 2.1703 | 1.4480 | 4.0003 | 2.4439 | 2.1852 | 3.6653 | 2.6580 | 1.0230 | 1.0230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | C4 | 117.795 | H1 | N2 | N10 | 122.495 | |
N2 | C4 | S3 | 120.440 | N2 | C4 | N7 | 114.569 | |
N2 | N10 | H8 | 109.985 | N2 | N10 | H9 | 109.999 | |
S3 | C4 | N7 | 124.991 | C4 | N2 | N10 | 119.710 | |
C4 | N7 | H5 | 118.074 | C4 | N7 | H6 | 119.067 | |
H5 | N7 | H6 | 122.859 | H8 | N10 | H9 | 111.115 |