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 | -188.696195 |
Energy at 298.15K | |
HF Energy | -188.044507 |
Nuclear repulsion energy | 121.339356 |
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 | 3173 | 3044 | ||||
2 | A1 | 3044 | 2920 | ||||
3 | A1 | 1609 | 1544 | ||||
4 | A1 | 1513 | 1452 | ||||
5 | A1 | 1443 | 1384 | ||||
6 | A1 | 1113 | 1067 | ||||
7 | A1 | 882 | 846 | ||||
8 | A1 | 382 | 367 | ||||
9 | A2 | 3118 | 2991 | ||||
10 | A2 | 1522 | 1460 | ||||
11 | A2 | 1095 | 1050 | ||||
12 | A2 | 461 | 442 | ||||
13 | A2 | 44i | 42i | ||||
14 | B1 | 3117 | 2990 | ||||
15 | B1 | 1550 | 1487 | ||||
16 | B1 | 969 | 929 | ||||
17 | B1 | 221 | 212 | ||||
18 | B2 | 3172 | 3043 | ||||
19 | B2 | 3041 | 2917 | ||||
20 | B2 | 1503 | 1442 | ||||
21 | B2 | 1422 | 1364 | ||||
22 | B2 | 1196 | 1147 | ||||
23 | B2 | 970 | 930 | ||||
24 | B2 | 616 | 591 |
A | B | C |
---|---|---|
0.53535 | 0.22271 | 0.16732 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.630 | -0.789 |
N2 | 0.000 | -0.630 | -0.789 |
C3 | 0.000 | 1.361 | 0.508 |
C4 | 0.000 | -1.361 | 0.508 |
H5 | 0.000 | 2.428 | 0.273 |
H6 | 0.000 | -2.428 | 0.273 |
H7 | -0.893 | 1.118 | 1.101 |
H8 | 0.893 | 1.118 | 1.101 |
H9 | 0.893 | -1.118 | 1.101 |
H10 | -0.893 | -1.118 | 1.101 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2596 | 1.4893 | 2.3762 | 2.0889 | 3.2375 | 2.1474 | 2.1474 | 2.7256 | 2.7256 | N2 | 1.2596 | 2.3762 | 1.4893 | 3.2375 | 2.0889 | 2.7256 | 2.7256 | 2.1474 | 2.1474 | C3 | 1.4893 | 2.3762 | 2.7215 | 1.0932 | 3.7964 | 1.0994 | 1.0994 | 2.7010 | 2.7010 | C4 | 2.3762 | 1.4893 | 2.7215 | 3.7964 | 1.0932 | 2.7010 | 2.7010 | 1.0994 | 1.0994 | H5 | 2.0889 | 3.2375 | 1.0932 | 3.7964 | 4.8568 | 1.7890 | 1.7890 | 3.7500 | 3.7500 | H6 | 3.2375 | 2.0889 | 3.7964 | 1.0932 | 4.8568 | 3.7500 | 3.7500 | 1.7890 | 1.7890 | H7 | 2.1474 | 2.7256 | 1.0994 | 2.7010 | 1.7890 | 3.7500 | 1.7864 | 2.8624 | 2.2365 | H8 | 2.1474 | 2.7256 | 1.0994 | 2.7010 | 1.7890 | 3.7500 | 1.7864 | 2.2365 | 2.8624 | H9 | 2.7256 | 2.1474 | 2.7010 | 1.0994 | 3.7500 | 1.7890 | 2.8624 | 2.2365 | 1.7864 | H10 | 2.7256 | 2.1474 | 2.7010 | 1.0994 | 3.7500 | 1.7890 | 2.2365 | 2.8624 | 1.7864 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.394 | N1 | C3 | H5 | 106.968 | |
N1 | C3 | H7 | 111.215 | N1 | C3 | H8 | 111.215 | |
N2 | N1 | C3 | 119.394 | N2 | C4 | H6 | 106.968 | |
N2 | C4 | H9 | 111.215 | N2 | C4 | H10 | 111.215 | |
H5 | C3 | H7 | 109.363 | H5 | C3 | H8 | 109.363 | |
H6 | C4 | H9 | 109.363 | H6 | C4 | H10 | 109.363 | |
H7 | C3 | H8 | 108.681 | H9 | C4 | H10 | 108.681 |