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 | -187.469946 |
Energy at 298.15K | |
HF Energy | -187.031616 |
Nuclear repulsion energy | 115.733524 |
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 | 3503 | 3397 | ||||
2 | A | 3396 | 3294 | ||||
3 | A | 3121 | 3027 | ||||
4 | A | 1734 | 1682 | ||||
5 | A | 1688 | 1637 | ||||
6 | A | 1356 | 1315 | ||||
7 | A | 1283 | 1244 | ||||
8 | A | 1028 | 996 | ||||
9 | A | 937 | 909 | ||||
10 | A | 743 | 721 | ||||
11 | A | 545 | 529 | ||||
12 | A | 317 | 307 | ||||
13 | A | 254 | 246 | ||||
14 | B | 3502 | 3397 | ||||
15 | B | 3395 | 3292 | ||||
16 | B | 3123 | 3029 | ||||
17 | B | 1732 | 1680 | ||||
18 | B | 1415 | 1372 | ||||
19 | B | 1162 | 1127 | ||||
20 | B | 1137 | 1102 | ||||
21 | B | 765 | 742 | ||||
22 | B | 673 | 653 | ||||
23 | B | 335 | 325 | ||||
24 | B | 221 | 215 |
A | B | C |
---|---|---|
1.40245 | 0.12811 | 0.11920 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.320 | 0.596 | 0.039 |
C2 | -0.320 | -0.596 | 0.039 |
N3 | -0.320 | 1.882 | -0.105 |
N4 | 0.320 | -1.882 | -0.105 |
H5 | 1.412 | 0.641 | 0.043 |
H6 | -1.412 | -0.641 | 0.043 |
H7 | -1.342 | 1.818 | -0.143 |
H8 | 1.342 | -1.818 | -0.143 |
H9 | -0.021 | 2.566 | 0.596 |
H10 | 0.021 | -2.566 | 0.596 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3523 | 1.4437 | 2.4817 | 1.0930 | 2.1283 | 2.0710 | 2.6274 | 2.0755 | 3.2241 | C2 | 1.3523 | 2.4817 | 1.4437 | 2.1283 | 1.0930 | 2.6274 | 2.0710 | 3.2241 | 2.0755 | N3 | 1.4437 | 2.4817 | 3.8177 | 2.1356 | 2.7531 | 1.0247 | 4.0561 | 1.0240 | 4.5154 | N4 | 2.4817 | 1.4437 | 3.8177 | 2.7531 | 2.1356 | 4.0561 | 1.0247 | 4.5154 | 1.0240 | H5 | 1.0930 | 2.1283 | 2.1356 | 2.7531 | 3.1015 | 3.0006 | 2.4671 | 2.4623 | 3.5392 | H6 | 2.1283 | 1.0930 | 2.7531 | 2.1356 | 3.1015 | 2.4671 | 3.0006 | 3.5392 | 2.4623 | H7 | 2.0710 | 2.6274 | 1.0247 | 4.0561 | 3.0006 | 2.4671 | 4.5191 | 1.6887 | 4.6498 | H8 | 2.6274 | 2.0710 | 4.0561 | 1.0247 | 2.4671 | 3.0006 | 4.5191 | 4.6498 | 1.6887 | H9 | 2.0755 | 3.2241 | 1.0240 | 4.5154 | 2.4623 | 3.5392 | 1.6887 | 4.6498 | 5.1318 | H10 | 3.2241 | 2.0755 | 4.5154 | 1.0240 | 3.5392 | 2.4623 | 4.6498 | 1.6887 | 5.1318 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.103 | C1 | C2 | H6 | 120.626 | |
C1 | N3 | H7 | 112.972 | C1 | N3 | H9 | 113.415 | |
C2 | C1 | N3 | 125.103 | C2 | C1 | H5 | 120.626 | |
C2 | N4 | H8 | 112.972 | C2 | N4 | H10 | 113.415 | |
N3 | C1 | H5 | 113.965 | N4 | C2 | H6 | 113.965 | |
H7 | N3 | H9 | 111.032 | H8 | N4 | H10 | 111.032 |