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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -303.219271 |
Energy at 298.15K | -303.229594 |
HF Energy | -302.145397 |
Nuclear repulsion energy | 247.922279 |
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 | 3607 | 3474 | ||||
2 | A | 3167 | 3051 | ||||
3 | A | 3122 | 3007 | ||||
4 | A | 3040 | 2928 | ||||
5 | A | 1777 | 1711 | ||||
6 | A | 1538 | 1481 | ||||
7 | A | 1508 | 1453 | ||||
8 | A | 1489 | 1434 | ||||
9 | A | 1477 | 1422 | ||||
10 | A | 1215 | 1170 | ||||
11 | A | 1184 | 1140 | ||||
12 | A | 1155 | 1112 | ||||
13 | A | 930 | 896 | ||||
14 | A | 600 | 578 | ||||
15 | A | 467 | 450 | ||||
16 | A | 227 | 219 | ||||
17 | A | 200 | 193 | ||||
18 | A | 126 | 121 | ||||
19 | B | 3605 | 3472 | ||||
20 | B | 3167 | 3051 | ||||
21 | B | 3122 | 3007 | ||||
22 | B | 3040 | 2928 | ||||
23 | B | 1564 | 1506 | ||||
24 | B | 1523 | 1467 | ||||
25 | B | 1502 | 1446 | ||||
26 | B | 1481 | 1426 | ||||
27 | B | 1272 | 1225 | ||||
28 | B | 1173 | 1130 | ||||
29 | B | 1162 | 1120 | ||||
30 | B | 1044 | 1005 | ||||
31 | B | 768 | 739 | ||||
32 | B | 743 | 715 | ||||
33 | B | 532 | 513 | ||||
34 | B | 326 | 314 | ||||
35 | B | 148 | 143 | ||||
36 | B | 120 | 115 |
A | B | C |
---|---|---|
0.32413 | 0.07262 | 0.06101 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.093 |
O2 | 0.000 | 0.000 | 1.315 |
N3 | 0.000 | 1.162 | -0.673 |
N4 | 0.000 | -1.162 | -0.673 |
C5 | -0.305 | 2.411 | 0.023 |
C6 | 0.305 | -2.411 | 0.023 |
H7 | -0.465 | 1.058 | -1.564 |
H8 | 0.465 | -1.058 | -1.564 |
H9 | -0.160 | 3.238 | -0.674 |
H10 | 0.160 | -3.238 | -0.674 |
H11 | 0.382 | 2.525 | 0.860 |
H12 | -0.382 | -2.525 | 0.860 |
H13 | -1.329 | 2.437 | 0.413 |
H14 | 1.329 | -2.437 | 0.413 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2220 | 1.3917 | 1.3917 | 2.4315 | 2.4315 | 2.0208 | 2.0208 | 3.3317 | 3.3317 | 2.6667 | 2.6667 | 2.7938 | 2.7938 | O2 | 1.2220 | 2.3025 | 2.3025 | 2.7526 | 2.7526 | 3.1028 | 3.1028 | 3.8038 | 3.8038 | 2.5942 | 2.5942 | 2.9184 | 2.9184 | N3 | 1.3917 | 2.3025 | 2.3241 | 1.4619 | 3.6531 | 1.0111 | 2.4376 | 2.0822 | 4.4031 | 2.0865 | 4.0114 | 2.1374 | 3.9868 | N4 | 1.3917 | 2.3025 | 2.3241 | 3.6531 | 1.4619 | 2.4376 | 1.0111 | 4.4031 | 2.0822 | 4.0114 | 2.0865 | 3.9868 | 2.1374 | C5 | 2.4315 | 2.7526 | 1.4619 | 3.6531 | 4.8609 | 2.0917 | 3.8924 | 1.0914 | 5.7112 | 1.0892 | 5.0075 | 1.0959 | 5.1306 | C6 | 2.4315 | 2.7526 | 3.6531 | 1.4619 | 4.8609 | 3.8924 | 2.0917 | 5.7112 | 1.0914 | 5.0075 | 1.0892 | 5.1306 | 1.0959 | H7 | 2.0208 | 3.1028 | 1.0111 | 2.4376 | 2.0917 | 3.8924 | 2.3122 | 2.3742 | 4.4321 | 2.9576 | 4.3275 | 2.5601 | 4.3980 | H8 | 2.0208 | 3.1028 | 2.4376 | 1.0111 | 3.8924 | 2.0917 | 2.3122 | 4.4321 | 2.3742 | 4.3275 | 2.9576 | 4.3980 | 2.5601 | H9 | 3.3317 | 3.8038 | 2.0822 | 4.4031 | 1.0914 | 5.7112 | 2.3742 | 4.4321 | 6.4842 | 1.7767 | 5.9683 | 1.7865 | 5.9666 | H10 | 3.3317 | 3.8038 | 4.4031 | 2.0822 | 5.7112 | 1.0914 | 4.4321 | 2.3742 | 6.4842 | 5.9683 | 1.7767 | 5.9666 | 1.7865 | H11 | 2.6667 | 2.5942 | 2.0865 | 4.0114 | 1.0892 | 5.0075 | 2.9576 | 4.3275 | 1.7767 | 5.9683 | 5.1080 | 1.7709 | 5.0711 | H12 | 2.6667 | 2.5942 | 4.0114 | 2.0865 | 5.0075 | 1.0892 | 4.3275 | 2.9576 | 5.9683 | 1.7767 | 5.1080 | 5.0711 | 1.7709 | H13 | 2.7938 | 2.9184 | 2.1374 | 3.9868 | 1.0959 | 5.1306 | 2.5601 | 4.3980 | 1.7865 | 5.9666 | 1.7709 | 5.0711 | 5.5508 | H14 | 2.7938 | 2.9184 | 3.9868 | 2.1374 | 5.1306 | 1.0959 | 4.3980 | 2.5601 | 5.9666 | 1.7865 | 5.0711 | 1.7709 | 5.5508 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 116.855 | C1 | N3 | H7 | 113.558 | |
C1 | N4 | C6 | 116.855 | C1 | N4 | H8 | 113.558 | |
O2 | C1 | N3 | 123.382 | O2 | C1 | N4 | 123.382 | |
N3 | C1 | N4 | 113.236 | N3 | C5 | H9 | 108.403 | |
N3 | C5 | H11 | 108.872 | N3 | C5 | H13 | 112.576 | |
N4 | C6 | H10 | 108.403 | N4 | C6 | H12 | 108.872 | |
N4 | C6 | H14 | 112.576 | C5 | N3 | H7 | 114.282 | |
C6 | N4 | H8 | 114.282 | H9 | C5 | H11 | 109.130 | |
H9 | C5 | H13 | 109.524 | H10 | C6 | H12 | 109.130 | |
H10 | C6 | H14 | 109.524 | H11 | C5 | H13 | 108.286 | |
H12 | C6 | H14 | 108.286 |