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 | -188.798551 |
Energy at 298.15K | |
HF Energy | -188.121508 |
Nuclear repulsion energy | 116.605388 |
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 | 3616 | 3488 | 2.12 | |||
2 | A | 3518 | 3393 | 0.04 | |||
3 | A | 3180 | 3067 | 0.08 | |||
4 | A | 1779 | 1716 | 0.13 | |||
5 | A | 1646 | 1587 | 19.49 | |||
6 | A | 1338 | 1291 | 0.51 | |||
7 | A | 1287 | 1242 | 0.10 | |||
8 | A | 1045 | 1008 | 0.51 | |||
9 | A | 941 | 907 | 67.46 | |||
10 | A | 828 | 798 | 99.38 | |||
11 | A | 549 | 530 | 1.26 | |||
12 | A | 306 | 295 | 1.57 | |||
13 | A | 243 | 235 | 14.70 | |||
14 | B | 3616 | 3488 | 5.53 | |||
15 | B | 3517 | 3392 | 2.83 | |||
16 | B | 3181 | 3068 | 40.14 | |||
17 | B | 1655 | 1596 | 47.04 | |||
18 | B | 1396 | 1346 | 9.19 | |||
19 | B | 1178 | 1136 | 91.07 | |||
20 | B | 1134 | 1093 | 0.36 | |||
21 | B | 828 | 799 | 163.57 | |||
22 | B | 761 | 734 | 156.72 | |||
23 | B | 332 | 320 | 24.77 | |||
24 | B | 241 | 233 | 94.81 |
A | B | C |
---|---|---|
1.40496 | 0.13053 | 0.12135 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.318 | 0.594 | 0.030 |
C2 | -0.318 | -0.594 | 0.030 |
N3 | -0.318 | 1.867 | -0.109 |
N4 | 0.318 | -1.867 | -0.109 |
H5 | 1.415 | 0.638 | 0.031 |
H6 | -1.415 | -0.638 | 0.031 |
H7 | -1.333 | 1.785 | -0.063 |
H8 | 1.333 | -1.785 | -0.063 |
H9 | -0.020 | 2.515 | 0.618 |
H10 | 0.020 | -2.515 | 0.618 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3486 | 1.4294 | 2.4649 | 1.0970 | 2.1265 | 2.0376 | 2.5880 | 2.0364 | 3.1781 | C2 | 1.3486 | 2.4649 | 1.4294 | 2.1265 | 1.0970 | 2.5880 | 2.0376 | 3.1781 | 2.0364 | N3 | 1.4294 | 2.4649 | 3.7869 | 2.1288 | 2.7375 | 1.0188 | 4.0074 | 1.0188 | 4.4539 | N4 | 2.4649 | 1.4294 | 3.7869 | 2.7375 | 2.1288 | 4.0074 | 1.0188 | 4.4539 | 1.0188 | H5 | 1.0970 | 2.1265 | 2.1288 | 2.7375 | 3.1036 | 2.9785 | 2.4259 | 2.4339 | 3.4970 | H6 | 2.1265 | 1.0970 | 2.7375 | 2.1288 | 3.1036 | 2.4259 | 2.9785 | 3.4970 | 2.4339 | H7 | 2.0376 | 2.5880 | 1.0188 | 4.0074 | 2.9785 | 2.4259 | 4.4548 | 1.6493 | 4.5581 | H8 | 2.5880 | 2.0376 | 4.0074 | 1.0188 | 2.4259 | 2.9785 | 4.4548 | 4.5581 | 1.6493 | H9 | 2.0364 | 3.1781 | 1.0188 | 4.4539 | 2.4339 | 3.4970 | 1.6493 | 4.5581 | 5.0292 | H10 | 3.1781 | 2.0364 | 4.4539 | 1.0188 | 3.4970 | 2.4339 | 4.5581 | 1.6493 | 5.0292 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.042 | C1 | C2 | H6 | 120.453 | |
C1 | N3 | H7 | 111.570 | C1 | N3 | H9 | 111.471 | |
C2 | C1 | N3 | 125.042 | C2 | C1 | H5 | 120.453 | |
C2 | N4 | H8 | 111.570 | C2 | N4 | H10 | 111.471 | |
N3 | C1 | H5 | 114.193 | N4 | C2 | H6 | 114.193 | |
H7 | N3 | H9 | 108.080 | H8 | N4 | H10 | 108.080 |