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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -982.890924 |
Energy at 298.15K | |
HF Energy | -981.983675 |
Nuclear repulsion energy | 335.574588 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3680 | 3531 | 0.00 | |||
2 | Ag | 3512 | 3370 | 0.00 | |||
3 | Ag | 1665 | 1597 | 0.00 | |||
4 | Ag | 1459 | 1399 | 0.00 | |||
5 | Ag | 1356 | 1301 | 0.00 | |||
6 | Ag | 969 | 930 | 0.00 | |||
7 | Ag | 678 | 651 | 0.00 | |||
8 | Ag | 426 | 409 | 0.00 | |||
9 | Ag | 340 | 326 | 0.00 | |||
10 | Au | 655 | 628 | 0.00 | |||
11 | Au | 475 | 455 | 0.00 | |||
12 | Au | 383 | 368 | 0.00 | |||
13 | Au | 11i | 10i | 0.00 | |||
14 | Bg | 699 | 670 | 0.00 | |||
15 | Bg | 646 | 619 | 0.00 | |||
16 | Bg | 453 | 434 | 0.00 | |||
17 | Bu | 3681 | 3532 | 0.00 | |||
18 | Bu | 3518 | 3375 | 0.00 | |||
19 | Bu | 1630 | 1564 | 0.00 | |||
20 | Bu | 1447 | 1388 | 0.00 | |||
21 | Bu | 1249 | 1198 | 0.00 | |||
22 | Bu | 873 | 837 | 0.00 | |||
23 | Bu | 462 | 443 | 0.00 | |||
24 | Bu | 288 | 277 | 0.00 |
A | B | C |
---|---|---|
0.14917 | 0.05279 | 0.03899 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.045 | 0.767 | 0.000 |
C2 | 0.045 | -0.767 | 0.000 |
S3 | 1.302 | 1.754 | 0.000 |
S4 | -1.302 | -1.754 | 0.000 |
N5 | -1.302 | 1.223 | 0.000 |
N6 | 1.302 | -1.223 | 0.000 |
H7 | -2.076 | 0.560 | 0.000 |
H8 | -1.470 | 2.223 | 0.000 |
H9 | 2.076 | -0.560 | 0.000 |
H10 | 1.470 | -2.223 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5364 | 1.6699 | 2.8174 | 1.3373 | 2.4026 | 2.0416 | 2.0370 | 2.5016 | 3.3512 | C2 | 1.5364 | 2.8174 | 1.6699 | 2.4026 | 1.3373 | 2.5016 | 3.3512 | 2.0416 | 2.0370 | S3 | 1.6699 | 2.8174 | 4.3695 | 2.6576 | 2.9773 | 3.5827 | 2.8108 | 2.4405 | 3.9806 | S4 | 2.8174 | 1.6699 | 4.3695 | 2.9773 | 2.6576 | 2.4405 | 3.9806 | 3.5827 | 2.8108 | N5 | 1.3373 | 2.4026 | 2.6576 | 2.9773 | 3.5723 | 1.0189 | 1.0137 | 3.8195 | 4.4218 | N6 | 2.4026 | 1.3373 | 2.9773 | 2.6576 | 3.5723 | 3.8195 | 4.4218 | 1.0189 | 1.0137 | H7 | 2.0416 | 2.5016 | 3.5827 | 2.4405 | 1.0189 | 3.8195 | 1.7696 | 4.3001 | 4.5071 | H8 | 2.0370 | 3.3512 | 2.8108 | 3.9806 | 1.0137 | 4.4218 | 1.7696 | 4.5071 | 5.3290 | H9 | 2.5016 | 2.0416 | 2.4405 | 3.5827 | 3.8195 | 1.0189 | 4.3001 | 4.5071 | 1.7696 | H10 | 3.3512 | 2.0370 | 3.9806 | 2.8108 | 4.4218 | 1.0137 | 4.5071 | 5.3290 | 1.7696 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.915 | C1 | C2 | N6 | 113.271 | |
C1 | N5 | H7 | 119.492 | C1 | N5 | H8 | 119.452 | |
C2 | C1 | S3 | 122.915 | C2 | C1 | N5 | 113.271 | |
C2 | N6 | H9 | 119.492 | C2 | N6 | H10 | 119.452 | |
S3 | C1 | N5 | 123.814 | S4 | C2 | N6 | 123.814 | |
H7 | N5 | H8 | 121.056 | H9 | N6 | H10 | 121.056 |