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 | -337.226748 |
Energy at 298.15K | -337.233385 |
HF Energy | -336.565783 |
Nuclear repulsion energy | 229.336039 |
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 | 3748 | 3561 | 0.00 | |||
2 | Ag | 3598 | 3419 | 0.00 | |||
3 | Ag | 1746 | 1659 | 0.00 | |||
4 | Ag | 1635 | 1553 | 0.00 | |||
5 | Ag | 1461 | 1388 | 0.00 | |||
6 | Ag | 1120 | 1064 | 0.00 | |||
7 | Ag | 772 | 733 | 0.00 | |||
8 | Ag | 541 | 514 | 0.00 | |||
9 | Ag | 412 | 392 | 0.00 | |||
10 | Au | 643 | 611 | 23.28 | |||
11 | Au | 620 | 589 | 785.40 | |||
12 | Au | 405 | 385 | 29.03 | |||
13 | Au | 98 | 93 | 11.81 | |||
14 | Bg | 748 | 711 | 0.00 | |||
15 | Bg | 642 | 610 | 0.00 | |||
16 | Bg | 573 | 544 | 0.00 | |||
17 | Bu | 3749 | 3562 | 141.53 | |||
18 | Bu | 3598 | 3419 | 165.83 | |||
19 | Bu | 1697 | 1612 | 613.03 | |||
20 | Bu | 1673 | 1590 | 67.69 | |||
21 | Bu | 1345 | 1278 | 167.95 | |||
22 | Bu | 1111 | 1056 | 4.31 | |||
23 | Bu | 581 | 552 | 21.97 | |||
24 | Bu | 284 | 270 | 37.58 |
A | B | C |
---|---|---|
0.18057 | 0.12109 | 0.07248 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.768 | 0.000 |
C2 | 0.000 | -0.768 | 0.000 |
O3 | 1.085 | 1.429 | 0.000 |
O4 | -1.085 | -1.429 | 0.000 |
N5 | -1.254 | 1.301 | 0.000 |
N6 | 1.254 | -1.301 | 0.000 |
H7 | -1.375 | 2.304 | 0.000 |
H8 | -2.055 | 0.683 | 0.000 |
H9 | 1.375 | -2.304 | 0.000 |
H10 | 2.055 | -0.683 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5364 | 1.2703 | 2.4506 | 1.3623 | 2.4197 | 2.0617 | 2.0570 | 3.3662 | 2.5158 | C2 | 1.5364 | 2.4506 | 1.2703 | 2.4197 | 1.3623 | 3.3662 | 2.5158 | 2.0617 | 2.0570 | O3 | 1.2703 | 2.4506 | 3.5886 | 2.3418 | 2.7360 | 2.6108 | 3.2274 | 3.7449 | 2.3244 | O4 | 2.4506 | 1.2703 | 3.5886 | 2.7360 | 2.3418 | 3.7449 | 2.3244 | 2.6108 | 3.2274 | N5 | 1.3623 | 2.4197 | 2.3418 | 2.7360 | 3.6140 | 1.0103 | 1.0125 | 4.4623 | 3.8582 | N6 | 2.4197 | 1.3623 | 2.7360 | 2.3418 | 3.6140 | 4.4623 | 3.8582 | 1.0103 | 1.0125 | H7 | 2.0617 | 3.3662 | 2.6108 | 3.7449 | 1.0103 | 4.4623 | 1.7584 | 5.3669 | 4.5487 | H8 | 2.0570 | 2.5158 | 3.2274 | 2.3244 | 1.0125 | 3.8582 | 1.7584 | 4.5487 | 4.3313 | H9 | 3.3662 | 2.0617 | 3.7449 | 2.6108 | 4.4623 | 1.0103 | 5.3669 | 4.5487 | 1.7584 | H10 | 2.5158 | 2.0570 | 2.3244 | 3.2274 | 3.8582 | 1.0125 | 4.5487 | 4.3313 | 1.7584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.362 | C1 | C2 | N6 | 113.043 | |
C1 | N5 | H7 | 119.949 | C1 | N5 | H8 | 119.298 | |
C2 | C1 | O3 | 121.362 | C2 | C1 | N5 | 113.043 | |
C2 | N6 | H9 | 119.949 | C2 | N6 | H10 | 119.298 | |
O3 | C1 | N5 | 125.595 | O4 | C2 | N6 | 125.595 | |
H7 | N5 | H8 | 120.752 | H9 | N6 | H10 | 120.752 |
Electronic state