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 | -977.939325 |
Energy at 298.15K | -977.945732 |
HF Energy | -977.265189 |
Nuclear repulsion energy | 335.158479 |
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 | 3623 | 3465 | 0.00 | |||
2 | Ag | 3456 | 3306 | 0.00 | |||
3 | Ag | 1706 | 1632 | 0.00 | |||
4 | Ag | 1461 | 1397 | 0.00 | |||
5 | Ag | 1351 | 1292 | 0.00 | |||
6 | Ag | 950 | 908 | 0.00 | |||
7 | Ag | 660 | 631 | 0.00 | |||
8 | Ag | 432 | 414 | 0.00 | |||
9 | Ag | 343 | 329 | 0.00 | |||
10 | Au | 749 | 716 | 560.12 | |||
11 | Au | 668 | 639 | 5.60 | |||
12 | Au | 402 | 385 | 21.75 | |||
13 | Au | 52 | 50 | 14.79 | |||
14 | Bg | 762 | 729 | 0.00 | |||
15 | Bg | 691 | 661 | 0.00 | |||
16 | Bg | 662 | 633 | 0.00 | |||
17 | Bu | 3624 | 3466 | 165.37 | |||
18 | Bu | 3464 | 3313 | 296.43 | |||
19 | Bu | 1688 | 1614 | 414.27 | |||
20 | Bu | 1450 | 1387 | 546.09 | |||
21 | Bu | 1297 | 1241 | 123.01 | |||
22 | Bu | 890 | 852 | 89.60 | |||
23 | Bu | 479 | 459 | 1.58 | |||
24 | Bu | 298 | 285 | 26.13 |
A | B | C |
---|---|---|
0.14750 | 0.05289 | 0.03893 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.050 | 0.779 | 0.000 |
C2 | 0.050 | -0.779 | 0.000 |
S3 | 1.305 | 1.748 | 0.000 |
S4 | -1.305 | -1.748 | 0.000 |
N5 | -1.305 | 1.231 | 0.000 |
N6 | 1.305 | -1.231 | 0.000 |
H7 | -2.079 | 0.566 | 0.000 |
H8 | -1.479 | 2.232 | 0.000 |
H9 | 2.079 | -0.566 | 0.000 |
H10 | 1.479 | -2.232 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5609 | 1.6665 | 2.8218 | 1.3343 | 2.4246 | 2.0404 | 2.0379 | 2.5182 | 3.3766 | C2 | 1.5609 | 2.8218 | 1.6665 | 2.4246 | 1.3343 | 2.5182 | 3.3766 | 2.0404 | 2.0379 | S3 | 1.6665 | 2.8218 | 4.3638 | 2.6612 | 2.9799 | 3.5853 | 2.8262 | 2.4400 | 3.9838 | S4 | 2.8218 | 1.6665 | 4.3638 | 2.9799 | 2.6612 | 2.4400 | 3.9838 | 3.5853 | 2.8262 | N5 | 1.3343 | 2.4246 | 2.6612 | 2.9799 | 3.5890 | 1.0211 | 1.0151 | 3.8320 | 4.4437 | N6 | 2.4246 | 1.3343 | 2.9799 | 2.6612 | 3.5890 | 3.8320 | 4.4437 | 1.0211 | 1.0151 | H7 | 2.0404 | 2.5182 | 3.5853 | 2.4400 | 1.0211 | 3.8320 | 1.7708 | 4.3096 | 4.5263 | H8 | 2.0379 | 3.3766 | 2.8262 | 3.9838 | 1.0151 | 4.4437 | 1.7708 | 4.5263 | 5.3547 | H9 | 2.5182 | 2.0404 | 2.4400 | 3.5853 | 3.8320 | 1.0211 | 4.3096 | 4.5263 | 1.7708 | H10 | 3.3766 | 2.0379 | 3.9838 | 2.8262 | 4.4437 | 1.0151 | 4.5263 | 5.3547 | 1.7708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 121.898 | C1 | C2 | N6 | 113.512 | |
C1 | N5 | H7 | 119.459 | C1 | N5 | H8 | 119.705 | |
C2 | C1 | S3 | 121.898 | C2 | C1 | N5 | 113.512 | |
C2 | N6 | H9 | 119.459 | C2 | N6 | H10 | 119.705 | |
S3 | C1 | N5 | 124.590 | S4 | C2 | N6 | 124.590 | |
H7 | N5 | H8 | 120.835 | H9 | N6 | H10 | 120.835 |