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 | -298.506493 |
Energy at 298.15K | -298.516316 |
HF Energy | -298.176634 |
Nuclear repulsion energy | 239.999786 |
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 | 3709 | 3297 | 0.37 | |||
2 | A | 3554 | 3159 | 0.46 | |||
3 | A | 3515 | 3125 | 1.23 | |||
4 | A | 3348 | 2976 | 1.57 | |||
5 | A | 1884 | 1675 | 34.28 | |||
6 | A | 1722 | 1531 | 1.42 | |||
7 | A | 1707 | 1517 | 0.05 | |||
8 | A | 1618 | 1439 | 0.71 | |||
9 | A | 1583 | 1407 | 0.11 | |||
10 | A | 1279 | 1137 | 4.14 | |||
11 | A | 1233 | 1096 | 4.30 | |||
12 | A | 1192 | 1060 | 2.54 | |||
13 | A | 974 | 866 | 14.77 | |||
14 | A | 718 | 638 | 137.64 | |||
15 | A | 453 | 402 | 1.73 | |||
16 | A | 230 | 204 | 0.46 | |||
17 | A | 188 | 168 | 3.30 | |||
18 | A | 117 | 104 | 3.25 | |||
19 | B | 3710 | 3298 | 3.81 | |||
20 | B | 3554 | 3159 | 0.45 | |||
21 | B | 3515 | 3125 | 9.71 | |||
22 | B | 3348 | 2976 | 16.01 | |||
23 | B | 1722 | 1531 | 1.75 | |||
24 | B | 1706 | 1517 | 12.27 | |||
25 | B | 1618 | 1438 | 5.80 | |||
26 | B | 1609 | 1430 | 64.86 | |||
27 | B | 1292 | 1148 | 198.61 | |||
28 | B | 1239 | 1102 | 6.67 | |||
29 | B | 1223 | 1087 | 55.32 | |||
30 | B | 1112 | 989 | 21.08 | |||
31 | B | 865 | 769 | 60.80 | |||
32 | B | 667 | 593 | 14.00 | |||
33 | B | 529 | 470 | 15.69 | |||
34 | B | 290 | 258 | 15.82 | |||
35 | B | 151 | 134 | 1.08 | |||
36 | B | 88 | 78 | 1.49 |
A | B | C |
---|---|---|
0.28996 | 0.06942 | 0.05800 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.127 |
O2 | 0.000 | 0.000 | 1.380 |
N3 | 0.000 | 1.215 | -0.728 |
N4 | 0.000 | -1.215 | -0.728 |
C5 | -0.517 | 2.419 | 0.018 |
C6 | 0.517 | -2.419 | 0.018 |
H7 | -0.652 | 1.023 | -1.534 |
H8 | 0.652 | -1.023 | -1.534 |
H9 | -0.459 | 3.301 | -0.648 |
H10 | 0.459 | -3.301 | -0.648 |
H11 | 0.126 | 2.593 | 0.900 |
H12 | -0.126 | -2.593 | 0.900 |
H13 | -1.564 | 2.308 | 0.370 |
H14 | 1.564 | -2.308 | 0.370 |
C1 | O2 | N3 | N4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2530 | 1.4855 | 1.4855 | 2.4765 | 2.4765 | 2.0571 | 2.0571 | 3.4217 | 3.4217 | 2.7087 | 2.7087 | 2.7991 | 2.7991 | O2 | 1.2530 | 2.4329 | 2.4329 | 2.8244 | 2.8244 | 3.1566 | 3.1566 | 3.9011 | 3.9011 | 2.6402 | 2.6402 | 2.9657 | 2.9657 | N3 | 1.4855 | 2.4329 | 2.4297 | 1.5081 | 3.7458 | 1.0547 | 2.4663 | 2.1377 | 4.5399 | 2.1364 | 4.1431 | 2.2021 | 4.0083 | N4 | 1.4855 | 2.4329 | 2.4297 | 3.7458 | 1.5081 | 2.4663 | 1.0547 | 4.5399 | 2.1377 | 4.1431 | 2.1364 | 4.0083 | 2.2021 | C5 | 2.4765 | 2.8244 | 1.5081 | 3.7458 | 4.9482 | 2.0921 | 3.9528 | 1.1060 | 5.8412 | 1.1055 | 5.1046 | 1.1106 | 5.1778 | C6 | 2.4765 | 2.8244 | 3.7458 | 1.5081 | 4.9482 | 3.9528 | 2.0921 | 5.8412 | 1.1060 | 5.1046 | 1.1055 | 5.1778 | 1.1106 | H7 | 2.0571 | 3.1566 | 1.0547 | 2.4663 | 2.0921 | 3.9528 | 2.4261 | 2.4523 | 4.5516 | 2.9992 | 4.3904 | 2.4722 | 4.4314 | H8 | 2.0571 | 3.1566 | 2.4663 | 1.0547 | 3.9528 | 2.0921 | 2.4261 | 4.5516 | 2.4523 | 4.3904 | 2.9992 | 4.4314 | 2.4722 | H9 | 3.4217 | 3.9011 | 2.1377 | 4.5399 | 1.1060 | 5.8412 | 2.4523 | 4.5516 | 6.6657 | 1.7993 | 6.1030 | 1.8009 | 6.0495 | H10 | 3.4217 | 3.9011 | 4.5399 | 2.1377 | 5.8412 | 1.1060 | 4.5516 | 2.4523 | 6.6657 | 6.1030 | 1.7993 | 6.0495 | 1.8009 | H11 | 2.7087 | 2.6402 | 2.1364 | 4.1431 | 1.1055 | 5.1046 | 2.9992 | 4.3904 | 1.7993 | 6.1030 | 5.1924 | 1.7943 | 5.1355 | H12 | 2.7087 | 2.6402 | 4.1431 | 2.1364 | 5.1046 | 1.1055 | 4.3904 | 2.9992 | 6.1030 | 1.7993 | 5.1924 | 5.1355 | 1.7943 | H13 | 2.7991 | 2.9657 | 2.2021 | 4.0083 | 1.1106 | 5.1778 | 2.4722 | 4.4314 | 1.8009 | 6.0495 | 1.7943 | 5.1355 | 5.5771 | H14 | 2.7991 | 2.9657 | 4.0083 | 2.2021 | 5.1778 | 1.1106 | 4.4314 | 2.4722 | 6.0495 | 1.8009 | 5.1355 | 1.7943 | 5.5771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | C5 | 111.639 | C1 | N3 | H7 | 106.928 | |
C1 | N4 | C6 | 111.639 | C1 | N4 | H8 | 106.928 | |
O2 | C1 | N3 | 125.136 | O2 | C1 | N4 | 125.136 | |
N3 | C1 | N4 | 109.729 | N3 | C5 | H9 | 108.751 | |
N3 | C5 | H11 | 108.685 | N3 | C5 | H13 | 113.606 | |
N4 | C6 | H10 | 108.751 | N4 | C6 | H12 | 108.685 | |
N4 | C6 | H14 | 113.606 | C5 | N3 | H7 | 108.137 | |
C6 | N4 | H8 | 108.137 | H9 | C5 | H11 | 108.908 | |
H9 | C5 | H13 | 108.679 | H10 | C6 | H12 | 108.908 | |
H10 | C6 | H14 | 108.679 | H11 | C5 | H13 | 108.125 | |
H12 | C6 | H14 | 108.125 |