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 | -982.965551 |
Energy at 298.15K | |
HF Energy | -982.071104 |
Nuclear repulsion energy | 337.379573 |
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 | 3759 | 3590 | 0.00 | |||
2 | Ag | 3607 | 3445 | 0.00 | |||
3 | Ag | 1710 | 1633 | 0.00 | |||
4 | Ag | 1474 | 1407 | 0.00 | |||
5 | Ag | 1382 | 1320 | 0.00 | |||
6 | Ag | 992 | 948 | 0.00 | |||
7 | Ag | 691 | 660 | 0.00 | |||
8 | Ag | 426 | 407 | 0.00 | |||
9 | Ag | 341 | 326 | 0.00 | |||
10 | Au | 641 | 612 | 0.15 | |||
11 | Au | 400 | 382 | 239.31 | |||
12 | Au | 383 | 366 | 250.23 | |||
13 | Au | 49i | 47i | 3.44 | |||
14 | Bg | 676 | 646 | 0.00 | |||
15 | Bg | 637 | 608 | 0.00 | |||
16 | Bg | 356 | 340 | 0.00 | |||
17 | Bu | 3760 | 3591 | 155.68 | |||
18 | Bu | 3612 | 3450 | 258.76 | |||
19 | Bu | 1682 | 1606 | 492.99 | |||
20 | Bu | 1456 | 1391 | 562.78 | |||
21 | Bu | 1271 | 1214 | 160.30 | |||
22 | Bu | 908 | 867 | 88.87 | |||
23 | Bu | 474 | 452 | 0.63 | |||
24 | Bu | 285 | 273 | 21.72 |
A | B | C |
---|---|---|
0.14995 | 0.05346 | 0.03941 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.045 | 0.769 | 0.000 |
C2 | 0.045 | -0.769 | 0.000 |
S3 | 1.294 | 1.742 | 0.000 |
S4 | -1.294 | -1.742 | 0.000 |
N5 | -1.294 | 1.226 | 0.000 |
N6 | 1.294 | -1.226 | 0.000 |
H7 | -2.069 | 0.581 | 0.000 |
H8 | -1.458 | 2.218 | 0.000 |
H9 | 2.069 | -0.581 | 0.000 |
H10 | 1.458 | -2.218 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5399 | 1.6547 | 2.8042 | 1.3304 | 2.4021 | 2.0334 | 2.0242 | 2.5078 | 3.3429 | C2 | 1.5399 | 2.8042 | 1.6547 | 2.4021 | 1.3304 | 2.5078 | 3.3429 | 2.0334 | 2.0242 | S3 | 1.6547 | 2.8042 | 4.3396 | 2.6385 | 2.9680 | 3.5577 | 2.7924 | 2.4488 | 3.9630 | S4 | 2.8042 | 1.6547 | 4.3396 | 2.9680 | 2.6385 | 2.4488 | 3.9630 | 3.5577 | 2.7924 | N5 | 1.3304 | 2.4021 | 2.6385 | 2.9680 | 3.5650 | 1.0087 | 1.0051 | 3.8177 | 4.4081 | N6 | 2.4021 | 1.3304 | 2.9680 | 2.6385 | 3.5650 | 3.8177 | 4.4081 | 1.0087 | 1.0051 | H7 | 2.0334 | 2.5078 | 3.5577 | 2.4488 | 1.0087 | 3.8177 | 1.7473 | 4.2984 | 4.5024 | H8 | 2.0242 | 3.3429 | 2.7924 | 3.9630 | 1.0051 | 4.4081 | 1.7473 | 4.5024 | 5.3079 | H9 | 2.5078 | 2.0334 | 2.4488 | 3.5577 | 3.8177 | 1.0087 | 4.2984 | 4.5024 | 1.7473 | H10 | 3.3429 | 2.0242 | 3.9630 | 2.7924 | 4.4081 | 1.0051 | 4.5024 | 5.3079 | 1.7473 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.710 | C1 | C2 | N6 | 113.426 | |
C1 | N5 | H7 | 120.125 | C1 | N5 | H8 | 119.503 | |
C2 | C1 | S3 | 122.710 | C2 | C1 | N5 | 113.426 | |
C2 | N6 | H9 | 120.125 | C2 | N6 | H10 | 119.503 | |
S3 | C1 | N5 | 123.864 | S4 | C2 | N6 | 123.864 | |
H7 | N5 | H8 | 120.373 | H9 | N6 | H10 | 120.373 |