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 | -300.896267 |
Energy at 298.15K | -300.906376 |
HF Energy | -300.363489 |
Nuclear repulsion energy | 247.143098 |
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 | 3721 | 3462 | 34.93 | |||
2 | A | 3247 | 3022 | 0.71 | |||
3 | A | 3168 | 2947 | 0.00 | |||
4 | A | 3124 | 2907 | 2.08 | |||
5 | A | 1797 | 1672 | 177.34 | |||
6 | A | 1647 | 1532 | 34.45 | |||
7 | A | 1634 | 1521 | 0.01 | |||
8 | A | 1588 | 1478 | 24.42 | |||
9 | A | 1532 | 1426 | 57.18 | |||
10 | A | 1248 | 1161 | 7.80 | |||
11 | A | 1220 | 1135 | 0.00 | |||
12 | A | 1216 | 1131 | 1.91 | |||
13 | A | 956 | 890 | 8.08 | |||
14 | A | 521 | 485 | 1.93 | |||
15 | A | 282 | 263 | 0.02 | |||
16 | A | 251 | 233 | 1.16 | |||
17 | A | 185 | 172 | 0.00 | |||
18 | A | 94 | 87 | 0.00 | |||
19 | B | 3711 | 3454 | 6.61 | |||
20 | B | 3247 | 3021 | 0.10 | |||
21 | B | 3168 | 2948 | 98.16 | |||
22 | B | 3121 | 2904 | 113.83 | |||
23 | B | 1663 | 1547 | 139.98 | |||
24 | B | 1635 | 1521 | 14.13 | |||
25 | B | 1606 | 1494 | 312.40 | |||
26 | B | 1543 | 1436 | 8.83 | |||
27 | B | 1306 | 1215 | 371.91 | |||
28 | B | 1225 | 1140 | 4.46 | |||
29 | B | 1219 | 1135 | 46.13 | |||
30 | B | 1061 | 987 | 2.72 | |||
31 | B | 808 | 751 | 68.58 | |||
32 | B | 742 | 690 | 5.10 | |||
33 | B | 533 | 496 | 335.52 | |||
34 | B | 391 | 364 | 37.64 | |||
35 | B | 137 | 127 | 10.85 | |||
36 | B | 111 | 104 | 6.78 |
A | B | C |
---|---|---|
0.32589 | 0.07129 | 0.05982 |
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 | 1.332 |
N3 | 0.000 | 1.156 | -0.654 |
N4 | 0.000 | -1.156 | -0.654 |
C5 | 0.002 | 2.464 | 0.010 |
C6 | -0.002 | -2.464 | 0.010 |
H7 | -0.004 | 1.119 | -1.658 |
H8 | 0.004 | -1.119 | -1.658 |
H9 | 0.888 | 3.043 | -0.256 |
H10 | -0.888 | -3.043 | -0.256 |
H11 | 0.009 | 2.266 | 1.078 |
H12 | -0.009 | -2.266 | 1.078 |
H13 | -0.890 | 3.040 | -0.244 |
H14 | 0.890 | -3.040 | -0.244 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2389 | 1.3768 | 1.3768 | 2.4651 | 2.4651 | 2.0773 | 2.0773 | 3.1889 | 3.1889 | 2.4706 | 2.4706 | 3.1854 | 3.1854 | O2 | 1.2389 | 2.2982 | 2.2982 | 2.7959 | 2.7959 | 3.1918 | 3.1918 | 3.5450 | 3.5450 | 2.2798 | 2.2798 | 3.5378 | 3.5378 | N3 | 1.3768 | 2.2982 | 2.3130 | 1.4662 | 3.6806 | 1.0042 | 2.4865 | 2.1227 | 4.3107 | 2.0569 | 3.8356 | 2.1232 | 4.3093 | N4 | 1.3768 | 2.2982 | 2.3130 | 3.6806 | 1.4662 | 2.4865 | 1.0042 | 4.3107 | 2.1227 | 3.8356 | 2.0569 | 4.3093 | 2.1232 | C5 | 2.4651 | 2.7959 | 1.4662 | 3.6806 | 4.9274 | 2.1425 | 3.9513 | 1.0917 | 5.5842 | 1.0865 | 4.8484 | 1.0917 | 5.5806 | C6 | 2.4651 | 2.7959 | 3.6806 | 1.4662 | 4.9274 | 3.9513 | 2.1425 | 5.5842 | 1.0917 | 4.8484 | 1.0865 | 5.5806 | 1.0917 | H7 | 2.0773 | 3.1918 | 1.0042 | 2.4865 | 2.1425 | 3.9513 | 2.2370 | 2.5426 | 4.4793 | 2.9665 | 4.3516 | 2.5446 | 4.4822 | H8 | 2.0773 | 3.1918 | 2.4865 | 1.0042 | 3.9513 | 2.1425 | 2.2370 | 4.4793 | 2.5426 | 4.3516 | 2.9665 | 4.4822 | 2.5446 | H9 | 3.1889 | 3.5450 | 2.1227 | 4.3107 | 1.0917 | 5.5842 | 2.5426 | 4.4793 | 6.3396 | 1.7766 | 5.5463 | 1.7785 | 6.0826 | H10 | 3.1889 | 3.5450 | 4.3107 | 2.1227 | 5.5842 | 1.0917 | 4.4793 | 2.5426 | 6.3396 | 5.5463 | 1.7766 | 6.0826 | 1.7785 | H11 | 2.4706 | 2.2798 | 2.0569 | 3.8356 | 1.0865 | 4.8484 | 2.9665 | 4.3516 | 1.7766 | 5.5463 | 4.5312 | 1.7763 | 5.5383 | H12 | 2.4706 | 2.2798 | 3.8356 | 2.0569 | 4.8484 | 1.0865 | 4.3516 | 2.9665 | 5.5463 | 1.7766 | 4.5312 | 5.5383 | 1.7763 | H13 | 3.1854 | 3.5378 | 2.1232 | 4.3093 | 1.0917 | 5.5806 | 2.5446 | 4.4822 | 1.7785 | 6.0826 | 1.7763 | 5.5383 | 6.3350 | H14 | 3.1854 | 3.5378 | 4.3093 | 2.1232 | 5.5806 | 1.0917 | 4.4822 | 2.5446 | 6.0826 | 1.7785 | 5.5383 | 1.7763 | 6.3350 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 120.209 | C1 | N3 | H7 | 120.692 | |
C1 | N4 | C6 | 120.209 | C1 | N4 | H8 | 120.692 | |
O2 | C1 | N3 | 122.860 | O2 | C1 | N4 | 122.860 | |
N3 | C1 | N4 | 114.280 | N3 | C5 | H9 | 111.329 | |
N3 | C5 | H11 | 106.425 | N3 | C5 | H13 | 111.363 | |
N4 | C6 | H10 | 111.329 | N4 | C6 | H12 | 106.425 | |
N4 | C6 | H14 | 111.363 | C5 | N3 | H7 | 119.099 | |
C6 | N4 | H8 | 119.099 | H9 | C5 | H11 | 109.306 | |
H9 | C5 | H13 | 109.085 | H10 | C6 | H12 | 109.306 | |
H10 | C6 | H14 | 109.085 | H11 | C5 | H13 | 109.273 | |
H12 | C6 | H14 | 109.273 |