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 | -337.885194 |
Energy at 298.15K | -337.891526 |
HF Energy | -336.762977 |
Nuclear repulsion energy | 233.941421 |
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 | 3800 | 3589 | 0.00 | |||
2 | Ag | 3642 | 3440 | 0.00 | |||
3 | Ag | 1835 | 1733 | 0.00 | |||
4 | Ag | 1597 | 1508 | 0.00 | |||
5 | Ag | 1440 | 1361 | 0.00 | |||
6 | Ag | 1105 | 1044 | 0.00 | |||
7 | Ag | 785 | 741 | 0.00 | |||
8 | Ag | 539 | 509 | 0.00 | |||
9 | Ag | 405 | 383 | 0.00 | |||
10 | Au | 700 | 661 | 0.71 | |||
11 | Au | 482 | 455 | 120.73 | |||
12 | Au | 329 | 311 | 328.62 | |||
13 | Au | 97 | 92 | 1.16 | |||
14 | Bg | 842 | 796 | 0.00 | |||
15 | Bg | 683 | 645 | 0.00 | |||
16 | Bg | 330 | 311 | 0.00 | |||
17 | Bu | 3801 | 3590 | 209.92 | |||
18 | Bu | 3643 | 3441 | 166.37 | |||
19 | Bu | 1812 | 1712 | 519.75 | |||
20 | Bu | 1592 | 1504 | 311.28 | |||
21 | Bu | 1325 | 1251 | 110.93 | |||
22 | Bu | 1096 | 1035 | 8.34 | |||
23 | Bu | 570 | 539 | 22.42 | |||
24 | Bu | 287 | 271 | 38.45 |
A | B | C |
---|---|---|
0.18737 | 0.12617 | 0.07540 |
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 | 1.037 | 1.417 | 0.000 |
O4 | -1.037 | -1.417 | 0.000 |
N5 | -1.255 | 1.249 | 0.000 |
N6 | 1.255 | -1.249 | 0.000 |
H7 | -1.419 | 2.240 | 0.000 |
H8 | -2.011 | 0.584 | 0.000 |
H9 | 1.419 | -2.240 | 0.000 |
H10 | 2.011 | -0.584 | 0.000 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5358 | 1.2232 | 2.4181 | 1.3441 | 2.3757 | 2.0450 | 2.0191 | 3.3260 | 2.4230 | C2 | 1.5358 | 2.4181 | 1.2232 | 2.3757 | 1.3441 | 3.3260 | 2.4230 | 2.0450 | 2.0191 | O3 | 1.2232 | 2.4181 | 3.5112 | 2.2981 | 2.6748 | 2.5909 | 3.1594 | 3.6765 | 2.2250 | O4 | 2.4181 | 1.2232 | 3.5112 | 2.6748 | 2.2981 | 3.6765 | 2.2250 | 2.5909 | 3.1594 | N5 | 1.3441 | 2.3757 | 2.2981 | 2.6748 | 3.5416 | 1.0042 | 1.0068 | 4.3964 | 3.7452 | N6 | 2.3757 | 1.3441 | 2.6748 | 2.2981 | 3.5416 | 4.3964 | 3.7452 | 1.0042 | 1.0068 | H7 | 2.0450 | 3.3260 | 2.5909 | 3.6765 | 1.0042 | 4.3964 | 1.7582 | 5.3038 | 4.4432 | H8 | 2.0191 | 2.4230 | 3.1594 | 2.2250 | 1.0068 | 3.7452 | 1.7582 | 4.4432 | 4.1877 | H9 | 3.3260 | 2.0450 | 3.6765 | 2.5909 | 4.3964 | 1.0042 | 5.3038 | 4.4432 | 1.7582 | H10 | 2.4230 | 2.0191 | 2.2250 | 3.1594 | 3.7452 | 1.0068 | 4.4432 | 4.1877 | 1.7582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 122.023 | C1 | C2 | N6 | 110.990 | |
C1 | N5 | H7 | 120.421 | C1 | N5 | H8 | 117.658 | |
C2 | C1 | O3 | 122.023 | C2 | C1 | N5 | 110.990 | |
C2 | N6 | H9 | 120.421 | C2 | N6 | H10 | 117.658 | |
O3 | C1 | N5 | 126.988 | O4 | C2 | N6 | 126.988 | |
H7 | N5 | H8 | 121.921 | H9 | N6 | H10 | 121.921 |