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 | -188.735714 |
Energy at 298.15K | |
HF Energy | -188.079076 |
Nuclear repulsion energy | 116.904426 |
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 | 3563 | 3563 | ||||
2 | A | 3464 | 3464 | ||||
3 | A | 3158 | 3158 | ||||
4 | A | 1775 | 1775 | ||||
5 | A | 1693 | 1693 | ||||
6 | A | 1356 | 1356 | ||||
7 | A | 1307 | 1307 | ||||
8 | A | 1062 | 1062 | ||||
9 | A | 931 | 931 | ||||
10 | A | 890 | 890 | ||||
11 | A | 554 | 554 | ||||
12 | A | 310 | 310 | ||||
13 | A | 251 | 251 | ||||
14 | B | 3563 | 3563 | ||||
15 | B | 3463 | 3463 | ||||
16 | B | 3158 | 3158 | ||||
17 | B | 1704 | 1704 | ||||
18 | B | 1421 | 1421 | ||||
19 | B | 1197 | 1197 | ||||
20 | B | 1155 | 1155 | ||||
21 | B | 847 | 847 | ||||
22 | B | 756 | 756 | ||||
23 | B | 337 | 337 | ||||
24 | B | 248 | 248 |
A | B | C |
---|---|---|
1.40683 | 0.13140 | 0.12219 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.317 | 0.593 | 0.034 |
C2 | -0.317 | -0.593 | 0.034 |
N3 | -0.317 | 1.860 | -0.114 |
N4 | 0.317 | -1.860 | -0.114 |
H5 | 1.409 | 0.641 | 0.031 |
H6 | -1.409 | -0.641 | 0.031 |
H7 | -1.332 | 1.766 | -0.061 |
H8 | 1.332 | -1.766 | -0.061 |
H9 | -0.027 | 2.506 | 0.622 |
H10 | 0.027 | -2.506 | 0.622 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3452 | 1.4249 | 2.4579 | 1.0930 | 2.1221 | 2.0264 | 2.5701 | 2.0307 | 3.1678 | C2 | 1.3452 | 2.4579 | 1.4249 | 2.1221 | 1.0930 | 2.5701 | 2.0264 | 3.1678 | 2.0307 | N3 | 1.4249 | 2.4579 | 3.7746 | 2.1184 | 2.7333 | 1.0210 | 3.9844 | 1.0211 | 4.4413 | N4 | 2.4579 | 1.4249 | 3.7746 | 2.7333 | 2.1184 | 3.9844 | 1.0210 | 4.4413 | 1.0211 | H5 | 1.0930 | 2.1221 | 2.1184 | 2.7333 | 3.0962 | 2.9648 | 2.4102 | 2.4267 | 3.4879 | H6 | 2.1221 | 1.0930 | 2.7333 | 2.1184 | 3.0962 | 2.4102 | 2.9648 | 3.4879 | 2.4267 | H7 | 2.0264 | 2.5701 | 1.0210 | 3.9844 | 2.9648 | 2.4102 | 4.4247 | 1.6489 | 4.5347 | H8 | 2.5701 | 2.0264 | 3.9844 | 1.0210 | 2.4102 | 2.9648 | 4.4247 | 4.5347 | 1.6489 | H9 | 2.0307 | 3.1678 | 1.0211 | 4.4413 | 2.4267 | 3.4879 | 1.6489 | 4.5347 | 5.0122 | H10 | 3.1678 | 2.0307 | 4.4413 | 1.0211 | 3.4879 | 2.4267 | 4.5347 | 1.6489 | 5.0122 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.056 | C1 | C2 | H6 | 120.656 | |
C1 | N3 | H7 | 110.802 | C1 | N3 | H9 | 111.171 | |
C2 | C1 | N3 | 125.056 | C2 | C1 | H5 | 120.656 | |
C2 | N4 | H8 | 110.802 | C2 | N4 | H10 | 111.171 | |
N3 | C1 | H5 | 113.917 | N4 | C2 | H6 | 113.917 | |
H7 | N3 | H9 | 107.698 | H8 | N4 | H10 | 107.698 |