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 | -65.049597 |
Energy at 298.15K | -65.055820 |
HF Energy | -64.101025 |
Nuclear repulsion energy | 125.061897 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3739 | 3562 | 0.06 | |||
2 | A | 3590 | 3420 | 1.19 | |||
3 | A | 1780 | 1696 | 3.54 | |||
4 | A | 1622 | 1545 | 3.80 | |||
5 | A | 1441 | 1373 | 3.33 | |||
6 | A | 1109 | 1057 | 0.17 | |||
7 | A | 777 | 740 | 0.41 | |||
8 | A | 655 | 624 | 0.42 | |||
9 | A | 534 | 509 | 3.89 | |||
10 | A | 446 | 425 | 263.48 | |||
11 | A | 399 | 380 | 9.51 | |||
12 | A | 348 | 332 | 261.45 | |||
13 | A | 84 | 80 | 5.03 | |||
14 | B | 3739 | 3563 | 153.90 | |||
15 | B | 3590 | 3420 | 146.82 | |||
16 | B | 1748 | 1665 | 648.46 | |||
17 | B | 1629 | 1552 | 218.64 | |||
18 | B | 1310 | 1249 | 155.21 | |||
19 | B | 1096 | 1044 | 1.66 | |||
20 | B | 783 | 746 | 0.90 | |||
21 | B | 637 | 607 | 18.17 | |||
22 | B | 559 | 533 | 18.99 | |||
23 | B | 363 | 346 | 70.38 | |||
24 | B | 272 | 259 | 34.97 |
A | B | C |
---|---|---|
0.18402 | 0.12125 | 0.07354 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.404 | 0.662 | -0.014 |
C2 | -0.404 | -0.662 | -0.014 |
O3 | 1.642 | 0.676 | -0.096 |
O4 | -1.642 | -0.676 | -0.096 |
N5 | -0.403 | 1.750 | 0.120 |
N6 | 0.403 | -1.750 | 0.120 |
H7 | 0.000 | 2.670 | -0.011 |
H8 | -1.403 | 1.612 | 0.022 |
H9 | 0.000 | -2.670 | -0.011 |
H10 | 1.403 | -1.612 | 0.022 |
C1 | C2 | O3 | O4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5510 | 1.2414 | 2.4459 | 1.3612 | 2.4160 | 2.0478 | 2.0416 | 3.3563 | 2.4845 | C2 | 1.5510 | 2.4459 | 1.2414 | 2.4160 | 1.3612 | 3.3563 | 2.4845 | 2.0478 | 2.0416 | O3 | 1.2414 | 2.4459 | 3.5517 | 2.3207 | 2.7325 | 2.5846 | 3.1883 | 3.7279 | 2.3035 | O4 | 2.4459 | 1.2414 | 3.5517 | 2.7325 | 2.3207 | 3.7279 | 2.3035 | 2.5846 | 3.1883 | N5 | 1.3612 | 2.4160 | 2.3207 | 2.7325 | 3.5920 | 1.0127 | 1.0139 | 4.4402 | 3.8181 | N6 | 2.4160 | 1.3612 | 2.7325 | 2.3207 | 3.5920 | 4.4402 | 3.8181 | 1.0127 | 1.0139 | H7 | 2.0478 | 3.3563 | 2.5846 | 3.7279 | 1.0127 | 4.4402 | 1.7574 | 5.3395 | 4.5061 | H8 | 2.0416 | 2.4845 | 3.1883 | 2.3035 | 1.0139 | 3.8181 | 1.7574 | 4.5061 | 4.2745 | H9 | 3.3563 | 2.0478 | 3.7279 | 2.5846 | 4.4402 | 1.0127 | 5.3395 | 4.5061 | 1.7574 | H10 | 2.4845 | 2.0416 | 2.3035 | 3.1883 | 3.8181 | 1.0139 | 4.5061 | 4.2745 | 1.7574 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.917 | C1 | C2 | N6 | 111.955 | |
C1 | N5 | H7 | 118.484 | C1 | N5 | H8 | 117.801 | |
C2 | C1 | O3 | 121.917 | C2 | C1 | N5 | 111.955 | |
C2 | N6 | H9 | 118.484 | C2 | N6 | H10 | 117.801 | |
O3 | C1 | N5 | 126.106 | O4 | C2 | N6 | 126.106 | |
H7 | N5 | H8 | 120.266 | H9 | N6 | H10 | 120.266 |
Electronic state