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 | -337.219535 |
Energy at 298.15K | -337.226169 |
HF Energy | -336.565701 |
Nuclear repulsion energy | 229.301378 |
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 | 3586 | 0.00 | |||
2 | Ag | 3598 | 3443 | 0.00 | |||
3 | Ag | 1746 | 1670 | 0.00 | |||
4 | Ag | 1635 | 1564 | 0.00 | |||
5 | Ag | 1461 | 1398 | 0.00 | |||
6 | Ag | 1120 | 1072 | 0.00 | |||
7 | Ag | 772 | 738 | 0.00 | |||
8 | Ag | 541 | 518 | 0.00 | |||
9 | Ag | 412 | 394 | 0.00 | |||
10 | Au | 643 | 615 | 22.51 | |||
11 | Au | 619 | 592 | 786.16 | |||
12 | Au | 405 | 387 | 29.20 | |||
13 | Au | 98 | 94 | 11.76 | |||
14 | Bg | 747 | 715 | 0.00 | |||
15 | Bg | 642 | 614 | 0.00 | |||
16 | Bg | 571 | 547 | 0.00 | |||
17 | Bu | 3749 | 3587 | 141.40 | |||
18 | Bu | 3598 | 3443 | 165.72 | |||
19 | Bu | 1696 | 1623 | 614.04 | |||
20 | Bu | 1673 | 1601 | 66.39 | |||
21 | Bu | 1345 | 1287 | 168.12 | |||
22 | Bu | 1111 | 1063 | 4.26 | |||
23 | Bu | 580 | 555 | 22.01 | |||
24 | Bu | 284 | 272 | 37.56 |
A | B | C |
---|---|---|
0.18053 | 0.12104 | 0.07246 |
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 | 1.430 | 0.000 |
O4 | -1.085 | -1.430 | 0.000 |
N5 | -1.254 | 1.302 | 0.000 |
N6 | 1.254 | -1.302 | 0.000 |
H7 | -1.375 | 2.305 | 0.000 |
H8 | -2.055 | 0.683 | 0.000 |
H9 | 1.375 | -2.305 | 0.000 |
H10 | 2.055 | -0.683 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5367 | 1.2705 | 2.4511 | 1.3625 | 2.4202 | 2.0619 | 2.0572 | 3.3667 | 2.5163 | C2 | 1.5367 | 2.4511 | 1.2705 | 2.4202 | 1.3625 | 3.3667 | 2.5163 | 2.0619 | 2.0572 | O3 | 1.2705 | 2.4511 | 3.5892 | 2.3422 | 2.7365 | 2.6111 | 3.2278 | 3.7455 | 2.3249 | O4 | 2.4511 | 1.2705 | 3.5892 | 2.7365 | 2.3422 | 3.7455 | 2.3249 | 2.6111 | 3.2278 | N5 | 1.3625 | 2.4202 | 2.3422 | 2.7365 | 3.6147 | 1.0103 | 1.0125 | 4.4629 | 3.8588 | N6 | 2.4202 | 1.3625 | 2.7365 | 2.3422 | 3.6147 | 4.4629 | 3.8588 | 1.0103 | 1.0125 | H7 | 2.0619 | 3.3667 | 2.6111 | 3.7455 | 1.0103 | 4.4629 | 1.7584 | 5.3676 | 4.5493 | H8 | 2.0572 | 2.5163 | 3.2278 | 2.3249 | 1.0125 | 3.8588 | 1.7584 | 4.5493 | 4.3319 | H9 | 3.3667 | 2.0619 | 3.7455 | 2.6111 | 4.4629 | 1.0103 | 5.3676 | 4.5493 | 1.7584 | H10 | 2.5163 | 2.0572 | 2.3249 | 3.2278 | 3.8588 | 1.0125 | 4.5493 | 4.3319 | 1.7584 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.358 | C1 | C2 | N6 | 113.046 | |
C1 | N5 | H7 | 119.949 | C1 | N5 | H8 | 119.301 | |
C2 | C1 | O3 | 121.358 | C2 | C1 | N5 | 113.046 | |
C2 | N6 | H9 | 119.949 | C2 | N6 | H10 | 119.301 | |
O3 | C1 | N5 | 125.596 | O4 | C2 | N6 | 125.596 | |
H7 | N5 | H8 | 120.751 | H9 | N6 | H10 | 120.751 |
Electronic state