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 | -983.143755 |
Energy at 298.15K | |
HF Energy | -982.094049 |
Nuclear repulsion energy | 338.023617 |
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 | 3773 | 3523 | 0.00 | |||
2 | Ag | 3589 | 3351 | 0.00 | |||
3 | Ag | 1673 | 1562 | 0.00 | |||
4 | Ag | 1458 | 1362 | 0.00 | |||
5 | Ag | 1371 | 1280 | 0.00 | |||
6 | Ag | 980 | 915 | 0.00 | |||
7 | Ag | 696 | 650 | 0.00 | |||
8 | Ag | 422 | 394 | 0.00 | |||
9 | Ag | 342 | 320 | 0.00 | |||
10 | Au | 636 | 594 | 2.45 | |||
11 | Au | 359 | 335 | 111.17 | |||
12 | Au | 265 | 247 | 241.81 | |||
13 | Au | 106i | 99i | 3.49 | |||
14 | Bg | 640 | 598 | 0.00 | |||
15 | Bg | 615 | 574 | 0.00 | |||
16 | Bg | 262 | 244 | 0.00 | |||
17 | Bu | 3774 | 3524 | 199.98 | |||
18 | Bu | 3597 | 3359 | 269.79 | |||
19 | Bu | 1639 | 1531 | 537.44 | |||
20 | Bu | 1449 | 1353 | 483.10 | |||
21 | Bu | 1262 | 1178 | 122.51 | |||
22 | Bu | 901 | 841 | 71.60 | |||
23 | Bu | 469 | 438 | 0.37 | |||
24 | Bu | 284 | 265 | 24.22 |
A | B | C |
---|---|---|
0.15072 | 0.05368 | 0.03958 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 0.763 | 0.000 |
C2 | 0.048 | -0.763 | 0.000 |
S3 | 1.295 | 1.737 | 0.000 |
S4 | -1.295 | -1.737 | 0.000 |
N5 | -1.295 | 1.215 | 0.000 |
N6 | 1.295 | -1.215 | 0.000 |
H7 | -2.054 | 0.551 | 0.000 |
H8 | -1.464 | 2.203 | 0.000 |
H9 | 2.054 | -0.551 | 0.000 |
H10 | 1.464 | -2.203 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5288 | 1.6597 | 2.7940 | 1.3268 | 2.3913 | 2.0175 | 2.0199 | 2.4791 | 3.3295 | C2 | 1.5288 | 2.7940 | 1.6597 | 2.3913 | 1.3268 | 2.4791 | 3.3295 | 2.0175 | 2.0199 | S3 | 1.6597 | 2.7940 | 4.3341 | 2.6429 | 2.9525 | 3.5538 | 2.7987 | 2.4104 | 3.9442 | S4 | 2.7940 | 1.6597 | 4.3341 | 2.9525 | 2.6429 | 2.4104 | 3.9442 | 3.5538 | 2.7987 | N5 | 1.3268 | 2.3913 | 2.6429 | 2.9525 | 3.5525 | 1.0090 | 1.0024 | 3.7868 | 4.3935 | N6 | 2.3913 | 1.3268 | 2.9525 | 2.6429 | 3.5525 | 3.7868 | 4.3935 | 1.0090 | 1.0024 | H7 | 2.0175 | 2.4791 | 3.5538 | 2.4104 | 1.0090 | 3.7868 | 1.7551 | 4.2538 | 4.4682 | H8 | 2.0199 | 3.3295 | 2.7987 | 3.9442 | 1.0024 | 4.3935 | 1.7551 | 4.4682 | 5.2910 | H9 | 2.4791 | 2.0175 | 2.4104 | 3.5538 | 3.7868 | 1.0090 | 4.2538 | 4.4682 | 1.7551 | H10 | 3.3295 | 2.0199 | 3.9442 | 2.7987 | 4.3935 | 1.0024 | 4.4682 | 5.2910 | 1.7551 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.337 | C1 | C2 | N6 | 113.551 | |
C1 | N5 | H7 | 118.849 | C1 | N5 | H8 | 119.631 | |
C2 | C1 | S3 | 122.337 | C2 | C1 | N5 | 113.551 | |
C2 | N6 | H9 | 118.849 | C2 | N6 | H10 | 119.631 | |
S3 | C1 | N5 | 124.112 | S4 | C2 | N6 | 124.112 | |
H7 | N5 | H8 | 121.521 | H9 | N6 | H10 | 121.521 |