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 | -984.078312 |
Energy at 298.15K | -984.084329 |
HF Energy | -983.780095 |
Nuclear repulsion energy | 336.190764 |
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 | 3692 | 3539 | 0.00 | |||
2 | Ag | 3462 | 3319 | 0.00 | |||
3 | Ag | 1626 | 1559 | 0.00 | |||
4 | Ag | 1431 | 1372 | 0.00 | |||
5 | Ag | 1334 | 1278 | 0.00 | |||
6 | Ag | 956 | 916 | 0.00 | |||
7 | Ag | 680 | 652 | 0.00 | |||
8 | Ag | 413 | 395 | 0.00 | |||
9 | Ag | 333 | 319 | 0.00 | |||
10 | Au | 676 | 648 | 4.67 | |||
11 | Au | 487 | 466 | 240.52 | |||
12 | Au | 385 | 369 | 72.93 | |||
13 | Au | 50 | 48 | 6.68 | |||
14 | Bg | 717 | 687 | 0.00 | |||
15 | Bg | 660 | 632 | 0.00 | |||
16 | Bg | 455 | 436 | 0.00 | |||
17 | Bu | 3694 | 3541 | 224.89 | |||
18 | Bu | 3470 | 3326 | 236.47 | |||
19 | Bu | 1579 | 1514 | 502.64 | |||
20 | Bu | 1435 | 1375 | 198.13 | |||
21 | Bu | 1236 | 1184 | 87.44 | |||
22 | Bu | 876 | 839 | 40.14 | |||
23 | Bu | 451 | 433 | 0.76 | |||
24 | Bu | 279 | 268 | 29.29 |
A | B | C |
---|---|---|
0.14969 | 0.05304 | 0.03916 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.049 | 0.765 | 0.000 |
C2 | 0.049 | -0.765 | 0.000 |
S3 | 1.305 | 1.748 | 0.000 |
S4 | -1.305 | -1.748 | 0.000 |
N5 | -1.305 | 1.212 | 0.000 |
N6 | 1.305 | -1.212 | 0.000 |
H7 | -2.057 | 0.520 | 0.000 |
H8 | -1.482 | 2.208 | 0.000 |
H9 | 2.057 | -0.520 | 0.000 |
H10 | 1.482 | -2.208 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5332 | 1.6728 | 2.8094 | 1.3334 | 2.3957 | 2.0229 | 2.0337 | 2.4667 | 3.3437 | C2 | 1.5332 | 2.8094 | 1.6728 | 2.3957 | 1.3334 | 2.4667 | 3.3437 | 2.0229 | 2.0337 | S3 | 1.6728 | 2.8094 | 4.3625 | 2.6647 | 2.9592 | 3.5788 | 2.8249 | 2.3894 | 3.9593 | S4 | 2.8094 | 1.6728 | 4.3625 | 2.9592 | 2.6647 | 2.3894 | 3.9593 | 3.5788 | 2.8249 | N5 | 1.3334 | 2.3957 | 2.6647 | 2.9592 | 3.5615 | 1.0211 | 1.0117 | 3.7817 | 4.4112 | N6 | 2.3957 | 1.3334 | 2.9592 | 2.6647 | 3.5615 | 3.7817 | 4.4112 | 1.0211 | 1.0117 | H7 | 2.0229 | 2.4667 | 3.5788 | 2.3894 | 1.0211 | 3.7817 | 1.7824 | 4.2430 | 4.4682 | H8 | 2.0337 | 3.3437 | 2.8249 | 3.9593 | 1.0117 | 4.4112 | 1.7824 | 4.4682 | 5.3180 | H9 | 2.4667 | 2.0229 | 2.3894 | 3.5788 | 3.7817 | 1.0211 | 4.2430 | 4.4682 | 1.7824 | H10 | 3.3437 | 2.0337 | 3.9593 | 2.8249 | 4.4112 | 1.0117 | 4.4682 | 5.3180 | 1.7824 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.336 | C1 | C2 | N6 | 113.201 | |
C1 | N5 | H7 | 117.837 | C1 | N5 | H8 | 119.641 | |
C2 | C1 | S3 | 122.336 | C2 | C1 | N5 | 113.201 | |
C2 | N6 | H9 | 117.837 | C2 | N6 | H10 | 119.641 | |
S3 | C1 | N5 | 124.463 | S4 | C2 | N6 | 124.463 | |
H7 | N5 | H8 | 122.521 | H9 | N6 | H10 | 122.521 |