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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -188.793650 |
Energy at 298.15K | |
HF Energy | -188.108859 |
Nuclear repulsion energy | 122.542986 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3200 | 3034 | 1.46 | |||
2 | A1 | 3072 | 2912 | 17.02 | |||
3 | A1 | 1688 | 1601 | 9.53 | |||
4 | A1 | 1508 | 1430 | 0.68 | |||
5 | A1 | 1459 | 1383 | 10.38 | |||
6 | A1 | 1131 | 1072 | 3.49 | |||
7 | A1 | 908 | 861 | 0.52 | |||
8 | A1 | 387 | 367 | 0.37 | |||
9 | A2 | 3144 | 2981 | 0.00 | |||
10 | A2 | 1501 | 1422 | 0.00 | |||
11 | A2 | 1076 | 1020 | 0.00 | |||
12 | A2 | 463 | 439 | 0.00 | |||
13 | A2 | 157i | 149i | 0.00 | |||
14 | B1 | 3144 | 2981 | 37.65 | |||
15 | B1 | 1530 | 1450 | 21.29 | |||
16 | B1 | 980 | 929 | 9.09 | |||
17 | B1 | 220 | 208 | 0.56 | |||
18 | B2 | 3198 | 3032 | 33.20 | |||
19 | B2 | 3067 | 2908 | 2.54 | |||
20 | B2 | 1495 | 1418 | 10.89 | |||
21 | B2 | 1433 | 1358 | 3.32 | |||
22 | B2 | 1209 | 1146 | 12.87 | |||
23 | B2 | 1000 | 948 | 4.98 | |||
24 | B2 | 625 | 593 | 0.09 |
A | B | C |
---|---|---|
0.54296 | 0.22788 | 0.17084 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.619 | -0.784 |
N2 | 0.000 | -0.619 | -0.784 |
C3 | 0.000 | 1.346 | 0.504 |
C4 | 0.000 | -1.346 | 0.504 |
H5 | 0.000 | 2.408 | 0.276 |
H6 | 0.000 | -2.408 | 0.276 |
H7 | -0.887 | 1.105 | 1.094 |
H8 | 0.887 | 1.105 | 1.094 |
H9 | 0.887 | -1.105 | 1.094 |
H10 | -0.887 | -1.105 | 1.094 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2382 | 1.4787 | 2.3492 | 2.0792 | 3.2071 | 2.1332 | 2.1332 | 2.6994 | 2.6994 | N2 | 1.2382 | 2.3492 | 1.4787 | 3.2071 | 2.0792 | 2.6994 | 2.6994 | 2.1332 | 2.1332 | C3 | 1.4787 | 2.3492 | 2.6914 | 1.0861 | 3.7603 | 1.0926 | 1.0926 | 2.6724 | 2.6724 | C4 | 2.3492 | 1.4787 | 2.6914 | 3.7603 | 1.0861 | 2.6724 | 2.6724 | 1.0926 | 1.0926 | H5 | 2.0792 | 3.2071 | 1.0861 | 3.7603 | 4.8154 | 1.7757 | 1.7757 | 3.7141 | 3.7141 | H6 | 3.2071 | 2.0792 | 3.7603 | 1.0861 | 4.8154 | 3.7141 | 3.7141 | 1.7757 | 1.7757 | H7 | 2.1332 | 2.6994 | 1.0926 | 2.6724 | 1.7757 | 3.7141 | 1.7748 | 2.8344 | 2.2099 | H8 | 2.1332 | 2.6994 | 1.0926 | 2.6724 | 1.7757 | 3.7141 | 1.7748 | 2.2099 | 2.8344 | H9 | 2.6994 | 2.1332 | 2.6724 | 1.0926 | 3.7141 | 1.7757 | 2.8344 | 2.2099 | 1.7748 | H10 | 2.6994 | 2.1332 | 2.6724 | 1.0926 | 3.7141 | 1.7757 | 2.2099 | 2.8344 | 1.7748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.432 | N1 | C3 | H5 | 107.335 | |
N1 | C3 | H7 | 111.233 | N1 | C3 | H8 | 111.233 | |
N2 | N1 | C3 | 119.432 | N2 | C4 | H6 | 107.335 | |
N2 | C4 | H9 | 111.233 | N2 | C4 | H10 | 111.233 | |
H5 | C3 | H7 | 109.186 | H5 | C3 | H8 | 109.186 | |
H6 | C4 | H9 | 109.186 | H6 | C4 | H10 | 109.186 | |
H7 | C3 | H8 | 108.626 | H9 | C4 | H10 | 108.626 |