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 | -982.928613 |
Energy at 298.15K | -982.934535 |
HF Energy | -982.000861 |
Nuclear repulsion energy | 336.175814 |
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 | 3767 | 3573 | 0.00 | |||
2 | Ag | 3579 | 3395 | 0.00 | |||
3 | Ag | 1675 | 1589 | 0.00 | |||
4 | Ag | 1460 | 1385 | 0.00 | |||
5 | Ag | 1359 | 1289 | 0.00 | |||
6 | Ag | 973 | 923 | 0.00 | |||
7 | Ag | 681 | 646 | 0.00 | |||
8 | Ag | 423 | 401 | 0.00 | |||
9 | Ag | 340 | 322 | 0.00 | |||
10 | Au | 657 | 623 | 0.00 | |||
11 | Au | 474 | 449 | 0.00 | |||
12 | Au | 384 | 364 | 0.00 | |||
13 | Au | 12 | 12 | 0.00 | |||
14 | Bg | 700 | 664 | 0.00 | |||
15 | Bg | 647 | 614 | 0.00 | |||
16 | Bg | 454 | 430 | 0.00 | |||
17 | Bu | 3769 | 3575 | 0.00 | |||
18 | Bu | 3586 | 3402 | 0.00 | |||
19 | Bu | 1639 | 1555 | 0.00 | |||
20 | Bu | 1450 | 1376 | 0.00 | |||
21 | Bu | 1252 | 1188 | 0.00 | |||
22 | Bu | 879 | 834 | 0.00 | |||
23 | Bu | 461 | 437 | 0.00 | |||
24 | Bu | 284 | 270 | 0.00 |
A | B | C |
---|---|---|
0.14952 | 0.05299 | 0.03912 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.045 | 0.766 | 0.000 |
C2 | 0.045 | -0.766 | 0.000 |
S3 | 1.302 | 1.750 | 0.000 |
S4 | -1.302 | -1.750 | 0.000 |
N5 | -1.302 | 1.219 | 0.000 |
N6 | 1.302 | -1.219 | 0.000 |
H7 | -2.064 | 0.552 | 0.000 |
H8 | -1.471 | 2.212 | 0.000 |
H9 | 2.064 | -0.552 | 0.000 |
H10 | 1.471 | -2.212 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5352 | 1.6676 | 2.8128 | 1.3366 | 2.3993 | 2.0304 | 2.0310 | 2.4864 | 3.3417 | C2 | 1.5352 | 2.8128 | 1.6676 | 2.3993 | 1.3366 | 2.4864 | 3.3417 | 2.0304 | 2.0310 | S3 | 1.6676 | 2.8128 | 4.3622 | 2.6577 | 2.9691 | 3.5725 | 2.8118 | 2.4243 | 3.9651 | S4 | 2.8128 | 1.6676 | 4.3622 | 2.9691 | 2.6577 | 2.4243 | 3.9651 | 3.5725 | 2.8118 | N5 | 1.3366 | 2.3993 | 2.6577 | 2.9691 | 3.5678 | 1.0126 | 1.0067 | 3.8034 | 4.4119 | N6 | 2.3993 | 1.3366 | 2.9691 | 2.6577 | 3.5678 | 3.8034 | 4.4119 | 1.0126 | 1.0067 | H7 | 2.0304 | 2.4864 | 3.5725 | 2.4243 | 1.0126 | 3.8034 | 1.7623 | 4.2723 | 4.4871 | H8 | 2.0310 | 3.3417 | 2.8118 | 3.9651 | 1.0067 | 4.4119 | 1.7623 | 4.4871 | 5.3129 | H9 | 2.4864 | 2.0304 | 2.4243 | 3.5725 | 3.8034 | 1.0126 | 4.2723 | 4.4871 | 1.7623 | H10 | 3.3417 | 2.0310 | 3.9651 | 2.8118 | 4.4119 | 1.0067 | 4.4871 | 5.3129 | 1.7623 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.806 | C1 | C2 | N6 | 113.144 | |
C1 | N5 | H7 | 118.952 | C1 | N5 | H8 | 119.495 | |
C2 | C1 | S3 | 122.806 | C2 | C1 | N5 | 113.144 | |
C2 | N6 | H9 | 118.952 | C2 | N6 | H10 | 119.495 | |
S3 | C1 | N5 | 124.049 | S4 | C2 | N6 | 124.049 | |
H7 | N5 | H8 | 121.553 | H9 | N6 | H10 | 121.553 |