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 | -188.335017 |
Energy at 298.15K | |
HF Energy | -187.945179 |
Nuclear repulsion energy | 120.501266 |
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 | 3239 | 3037 | 1.99 | |||
2 | A1 | 3095 | 2902 | 14.18 | |||
3 | A1 | 1682 | 1577 | 5.82 | |||
4 | A1 | 1563 | 1466 | 0.31 | |||
5 | A1 | 1503 | 1409 | 21.16 | |||
6 | A1 | 1151 | 1079 | 6.60 | |||
7 | A1 | 868 | 814 | 0.07 | |||
8 | A1 | 359 | 337 | 0.54 | |||
9 | A2 | 3163 | 2966 | 0.00 | |||
10 | A2 | 1574 | 1476 | 0.00 | |||
11 | A2 | 1153 | 1081 | 0.00 | |||
12 | A2 | 485 | 454 | 0.00 | |||
13 | A2 | 72i | 68i | 0.00 | |||
14 | B1 | 3163 | 2966 | 42.54 | |||
15 | B1 | 1594 | 1495 | 28.29 | |||
16 | B1 | 1020 | 956 | 4.99 | |||
17 | B1 | 172 | 161 | 0.50 | |||
18 | B2 | 3237 | 3035 | 28.73 | |||
19 | B2 | 3089 | 2896 | 2.14 | |||
20 | B2 | 1553 | 1457 | 14.65 | |||
21 | B2 | 1488 | 1395 | 1.80 | |||
22 | B2 | 1231 | 1154 | 13.92 | |||
23 | B2 | 936 | 877 | 8.11 | |||
24 | B2 | 642 | 602 | 0.56 |
A | B | C |
---|---|---|
0.53986 | 0.21408 | 0.16276 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.628 | -0.784 |
N2 | 0.000 | -0.628 | -0.784 |
C3 | 0.000 | 1.397 | 0.507 |
C4 | 0.000 | -1.397 | 0.507 |
H5 | 0.000 | 2.451 | 0.238 |
H6 | 0.000 | -2.451 | 0.238 |
H7 | -0.891 | 1.174 | 1.105 |
H8 | 0.891 | 1.174 | 1.105 |
H9 | 0.891 | -1.174 | 1.105 |
H10 | -0.891 | -1.174 | 1.105 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2551 | 1.5033 | 2.4016 | 2.0907 | 3.2440 | 2.1589 | 2.1589 | 2.7580 | 2.7580 | N2 | 1.2551 | 2.4016 | 1.5033 | 3.2440 | 2.0907 | 2.7580 | 2.7580 | 2.1589 | 2.1589 | C3 | 1.5033 | 2.4016 | 2.7945 | 1.0875 | 3.8577 | 1.0960 | 1.0960 | 2.7857 | 2.7857 | C4 | 2.4016 | 1.5033 | 2.7945 | 3.8577 | 1.0875 | 2.7857 | 2.7857 | 1.0960 | 1.0960 | H5 | 2.0907 | 3.2440 | 1.0875 | 3.8577 | 4.9021 | 1.7823 | 1.7823 | 3.8317 | 3.8317 | H6 | 3.2440 | 2.0907 | 3.8577 | 1.0875 | 4.9021 | 3.8317 | 3.8317 | 1.7823 | 1.7823 | H7 | 2.1589 | 2.7580 | 1.0960 | 2.7857 | 1.7823 | 3.8317 | 1.7819 | 2.9468 | 2.3470 | H8 | 2.1589 | 2.7580 | 1.0960 | 2.7857 | 1.7823 | 3.8317 | 1.7819 | 2.3470 | 2.9468 | H9 | 2.7580 | 2.1589 | 2.7857 | 1.0960 | 3.8317 | 1.7823 | 2.9468 | 2.3470 | 1.7819 | H10 | 2.7580 | 2.1589 | 2.7857 | 1.0960 | 3.8317 | 1.7823 | 2.3470 | 2.9468 | 1.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 120.797 | N1 | C3 | H5 | 106.497 | |
N1 | C3 | H7 | 111.345 | N1 | C3 | H8 | 111.345 | |
N2 | N1 | C3 | 120.797 | N2 | C4 | H6 | 106.497 | |
N2 | C4 | H9 | 111.345 | N2 | C4 | H10 | 111.345 | |
H5 | C3 | H7 | 109.423 | H5 | C3 | H8 | 109.423 | |
H6 | C4 | H9 | 109.423 | H6 | C4 | H10 | 109.423 | |
H7 | C3 | H8 | 108.764 | H9 | C4 | H10 | 108.764 |