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 | -187.511103 |
Energy at 298.15K | -187.515211 |
HF Energy | -186.892983 |
Nuclear repulsion energy | 100.969447 |
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 | 3662 | 3443 | 14.49 | |||
2 | A | 3576 | 3362 | 3.37 | |||
3 | A | 2442 | 2296 | 0.03 | |||
4 | A | 1667 | 1568 | 12.49 | |||
5 | A | 1245 | 1170 | 0.49 | |||
6 | A | 835 | 785 | 20.69 | |||
7 | A | 731 | 688 | 69.01 | |||
8 | A | 392 | 369 | 1.43 | |||
9 | A | 316 | 298 | 36.71 | |||
10 | A | 216 | 203 | 14.84 | |||
11 | B | 3662 | 3443 | 13.82 | |||
12 | B | 3577 | 3364 | 7.76 | |||
13 | B | 1666 | 1567 | 20.79 | |||
14 | B | 1351 | 1270 | 79.62 | |||
15 | B | 1244 | 1170 | 0.44 | |||
16 | B | 798 | 751 | 328.71 | |||
17 | B | 394 | 371 | 16.52 | |||
18 | B | 217 | 204 | 17.54 |
A | B | C |
---|---|---|
4.89578 | 0.11725 | 0.11722 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.005 | 0.611 | 0.044 |
C2 | -0.005 | -0.611 | 0.044 |
N3 | -0.005 | 1.973 | -0.085 |
N4 | 0.005 | -1.973 | -0.085 |
H5 | -0.308 | 2.458 | 0.753 |
H6 | 0.872 | 2.356 | -0.424 |
H7 | 0.308 | -2.458 | 0.753 |
H8 | -0.872 | -2.356 | -0.424 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2215 | 1.3687 | 2.5873 | 2.0037 | 2.0039 | 3.1645 | 3.1284 | C2 | 1.2215 | 2.5873 | 1.3687 | 3.1645 | 3.1284 | 2.0037 | 2.0039 | N3 | 1.3687 | 2.5873 | 3.9468 | 1.0143 | 1.0145 | 4.5211 | 4.4282 | N4 | 2.5873 | 1.3687 | 3.9468 | 4.5211 | 4.4282 | 1.0143 | 1.0145 | H5 | 2.0037 | 3.1645 | 1.0143 | 4.5211 | 1.6693 | 4.9551 | 4.9880 | H6 | 2.0039 | 3.1284 | 1.0145 | 4.4282 | 1.6693 | 4.9880 | 5.0237 | H7 | 3.1645 | 2.0037 | 4.5211 | 1.0143 | 4.9551 | 4.9880 | 1.6693 | H8 | 3.1284 | 2.0039 | 4.4282 | 1.0145 | 4.9880 | 5.0237 | 1.6693 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 174.555 | C1 | N3 | H5 | 113.618 | |
C1 | N3 | H6 | 113.624 | C2 | C1 | N3 | 174.555 | |
C2 | N4 | H7 | 113.618 | C2 | N4 | H8 | 113.624 | |
H5 | N3 | H6 | 110.737 | H7 | N4 | H8 | 110.737 |