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 | -303.217804 |
Energy at 298.15K | -303.228130 |
HF Energy | -302.145534 |
Nuclear repulsion energy | 247.995340 |
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 | 3610 | 3474 | ||||
2 | A | 3168 | 3050 | ||||
3 | A | 3123 | 3006 | ||||
4 | A | 3042 | 2928 | ||||
5 | A | 1782 | 1715 | ||||
6 | A | 1539 | 1481 | ||||
7 | A | 1509 | 1452 | ||||
8 | A | 1490 | 1434 | ||||
9 | A | 1477 | 1422 | ||||
10 | A | 1216 | 1171 | ||||
11 | A | 1185 | 1141 | ||||
12 | A | 1156 | 1113 | ||||
13 | A | 932 | 897 | ||||
14 | A | 600 | 578 | ||||
15 | A | 467 | 450 | ||||
16 | A | 227 | 219 | ||||
17 | A | 200 | 193 | ||||
18 | A | 125 | 121 | ||||
19 | B | 3608 | 3472 | ||||
20 | B | 3168 | 3049 | ||||
21 | B | 3123 | 3006 | ||||
22 | B | 3041 | 2927 | ||||
23 | B | 1565 | 1507 | ||||
24 | B | 1524 | 1467 | ||||
25 | B | 1502 | 1446 | ||||
26 | B | 1481 | 1426 | ||||
27 | B | 1274 | 1226 | ||||
28 | B | 1174 | 1130 | ||||
29 | B | 1163 | 1120 | ||||
30 | B | 1045 | 1006 | ||||
31 | B | 769 | 740 | ||||
32 | B | 744 | 716 | ||||
33 | B | 533 | 513 | ||||
34 | B | 326 | 314 | ||||
35 | B | 148 | 142 | ||||
36 | B | 120 | 115 |
A | B | C |
---|---|---|
0.32447 | 0.07265 | 0.06104 |
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 | 1.314 |
N3 | 0.000 | 1.162 | -0.672 |
N4 | 0.000 | -1.162 | -0.672 |
C5 | -0.304 | 2.411 | 0.023 |
C6 | 0.304 | -2.411 | 0.023 |
H7 | -0.465 | 1.058 | -1.564 |
H8 | 0.465 | -1.058 | -1.564 |
H9 | -0.159 | 3.238 | -0.675 |
H10 | 0.159 | -3.238 | -0.675 |
H11 | 0.385 | 2.525 | 0.859 |
H12 | -0.385 | -2.525 | 0.859 |
H13 | -1.327 | 2.436 | 0.414 |
H14 | 1.327 | -2.436 | 0.414 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2212 | 1.3911 | 1.3911 | 2.4310 | 2.4310 | 2.0204 | 2.0204 | 3.3311 | 3.3311 | 2.6668 | 2.6668 | 2.7929 | 2.7929 | O2 | 1.2212 | 2.3013 | 2.3013 | 2.7516 | 2.7516 | 3.1017 | 3.1017 | 3.8029 | 3.8029 | 2.5946 | 2.5946 | 2.9165 | 2.9165 | N3 | 1.3911 | 2.3013 | 2.3234 | 1.4616 | 3.6523 | 1.0109 | 2.4372 | 2.0820 | 4.4022 | 2.0864 | 4.0109 | 2.1370 | 3.9860 | N4 | 1.3911 | 2.3013 | 2.3234 | 3.6523 | 1.4616 | 2.4372 | 1.0109 | 4.4022 | 2.0820 | 4.0109 | 2.0864 | 3.9860 | 2.1370 | C5 | 2.4310 | 2.7516 | 1.4616 | 3.6523 | 4.8599 | 2.0915 | 3.8918 | 1.0913 | 5.7102 | 1.0890 | 5.0071 | 1.0958 | 5.1292 | C6 | 2.4310 | 2.7516 | 3.6523 | 1.4616 | 4.8599 | 3.8918 | 2.0915 | 5.7102 | 1.0913 | 5.0071 | 1.0890 | 5.1292 | 1.0958 | H7 | 2.0204 | 3.1017 | 1.0109 | 2.4372 | 2.0915 | 3.8918 | 2.3120 | 2.3735 | 4.4313 | 2.9573 | 4.3268 | 2.5605 | 4.3976 | H8 | 2.0204 | 3.1017 | 2.4372 | 1.0109 | 3.8918 | 2.0915 | 2.3120 | 4.4313 | 2.3735 | 4.3268 | 2.9573 | 4.3976 | 2.5605 | H9 | 3.3311 | 3.8029 | 2.0820 | 4.4022 | 1.0913 | 5.7102 | 2.3735 | 4.4313 | 6.4830 | 1.7765 | 5.9677 | 1.7863 | 5.9656 | H10 | 3.3311 | 3.8029 | 4.4022 | 2.0820 | 5.7102 | 1.0913 | 4.4313 | 2.3735 | 6.4830 | 5.9677 | 1.7765 | 5.9656 | 1.7863 | H11 | 2.6668 | 2.5946 | 2.0864 | 4.0109 | 1.0890 | 5.0071 | 2.9573 | 4.3268 | 1.7765 | 5.9677 | 5.1087 | 1.7707 | 5.0698 | H12 | 2.6668 | 2.5946 | 4.0109 | 2.0864 | 5.0071 | 1.0890 | 4.3268 | 2.9573 | 5.9677 | 1.7765 | 5.1087 | 5.0698 | 1.7707 | H13 | 2.7929 | 2.9165 | 2.1370 | 3.9860 | 1.0958 | 5.1292 | 2.5605 | 4.3976 | 1.7863 | 5.9656 | 1.7707 | 5.0698 | 5.5486 | H14 | 2.7929 | 2.9165 | 3.9860 | 2.1370 | 5.1292 | 1.0958 | 4.3976 | 2.5605 | 5.9656 | 1.7863 | 5.0698 | 1.7707 | 5.5486 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 116.868 | C1 | N3 | H7 | 113.572 | |
C1 | N4 | C6 | 116.868 | C1 | N4 | H8 | 113.572 | |
O2 | C1 | N3 | 123.375 | O2 | C1 | N4 | 123.375 | |
N3 | C1 | N4 | 113.249 | N3 | C5 | H9 | 108.405 | |
N3 | C5 | H11 | 108.887 | N3 | C5 | H13 | 112.569 | |
N4 | C6 | H10 | 108.405 | N4 | C6 | H12 | 108.887 | |
N4 | C6 | H14 | 112.569 | C5 | N3 | H7 | 114.300 | |
C6 | N4 | H8 | 114.300 | H9 | C5 | H11 | 109.127 | |
H9 | C5 | H13 | 109.522 | H10 | C6 | H12 | 109.127 | |
H10 | C6 | H14 | 109.522 | H11 | C5 | H13 | 108.280 | |
H12 | C6 | H14 | 108.280 |