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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -982.907249 |
Energy at 298.15K | -982.913167 |
HF Energy | -982.044666 |
Nuclear repulsion energy | 336.336229 |
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 | 3716 | 3540 | 0.00 | |||
2 | Ag | 3495 | 3329 | 0.00 | |||
3 | Ag | 1641 | 1563 | 0.00 | |||
4 | Ag | 1438 | 1370 | 0.00 | |||
5 | Ag | 1336 | 1273 | 0.00 | |||
6 | Ag | 966 | 921 | 0.00 | |||
7 | Ag | 687 | 654 | 0.00 | |||
8 | Ag | 415 | 395 | 0.00 | |||
9 | Ag | 336 | 320 | 0.00 | |||
10 | Au | 669 | 638 | 2.28 | |||
11 | Au | 440 | 419 | 216.80 | |||
12 | Au | 383 | 365 | 118.23 | |||
13 | Au | 36 | 35 | 4.79 | |||
14 | Bg | 704 | 671 | 0.00 | |||
15 | Bg | 654 | 623 | 0.00 | |||
16 | Bg | 409 | 389 | 0.00 | |||
17 | Bu | 3718 | 3541 | 240.53 | |||
18 | Bu | 3503 | 3337 | 267.10 | |||
19 | Bu | 1589 | 1513 | 538.92 | |||
20 | Bu | 1451 | 1382 | 207.84 | |||
21 | Bu | 1233 | 1175 | 74.77 | |||
22 | Bu | 904 | 861 | 28.84 | |||
23 | Bu | 453 | 432 | 0.55 | |||
24 | Bu | 280 | 267 | 27.66 |
A | B | C |
---|---|---|
0.14944 | 0.05318 | 0.03922 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.044 | 0.767 | 0.000 |
C2 | 0.044 | -0.767 | 0.000 |
S3 | 1.306 | 1.743 | 0.000 |
S4 | -1.306 | -1.743 | 0.000 |
N5 | -1.306 | 1.213 | 0.000 |
N6 | 1.306 | -1.213 | 0.000 |
H7 | -2.057 | 0.520 | 0.000 |
H8 | -1.485 | 2.211 | 0.000 |
H9 | 2.057 | -0.520 | 0.000 |
H10 | 1.485 | -2.211 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5361 | 1.6656 | 2.8093 | 1.3387 | 2.3962 | 2.0281 | 2.0403 | 2.4633 | 3.3474 | C2 | 1.5361 | 2.8093 | 1.6656 | 2.3962 | 1.3387 | 2.4633 | 3.3474 | 2.0281 | 2.0403 | S3 | 1.6656 | 2.8093 | 4.3558 | 2.6648 | 2.9563 | 3.5781 | 2.8294 | 2.3844 | 3.9584 | S4 | 2.8093 | 1.6656 | 4.3558 | 2.9563 | 2.6648 | 2.3844 | 3.9584 | 3.5781 | 2.8294 | N5 | 1.3387 | 2.3962 | 2.6648 | 2.9563 | 3.5649 | 1.0220 | 1.0140 | 3.7830 | 4.4175 | N6 | 2.3962 | 1.3387 | 2.9563 | 2.6648 | 3.5649 | 3.7830 | 4.4175 | 1.0220 | 1.0140 | H7 | 2.0281 | 2.4633 | 3.5781 | 2.3844 | 1.0220 | 3.7830 | 1.7855 | 4.2429 | 4.4723 | H8 | 2.0403 | 3.3474 | 2.8294 | 3.9584 | 1.0140 | 4.4175 | 1.7855 | 4.4723 | 5.3269 | H9 | 2.4633 | 2.0281 | 2.3844 | 3.5781 | 3.7830 | 1.0220 | 4.2429 | 4.4723 | 1.7855 | H10 | 3.3474 | 2.0403 | 3.9584 | 2.8294 | 4.4175 | 1.0140 | 4.4723 | 5.3269 | 1.7855 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.620 | C1 | C2 | N6 | 112.741 | |
C1 | N5 | H7 | 117.810 | C1 | N5 | H8 | 119.633 | |
C2 | C1 | S3 | 122.620 | C2 | C1 | N5 | 112.741 | |
C2 | N6 | H9 | 117.810 | C2 | N6 | H10 | 119.633 | |
S3 | C1 | N5 | 124.639 | S4 | C2 | N6 | 124.639 | |
H7 | N5 | H8 | 122.558 | H9 | N6 | H10 | 122.558 |