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 | -187.365865 |
Energy at 298.15K | -187.373264 |
HF Energy | -186.975823 |
Nuclear repulsion energy | 120.118095 |
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 | 3234 | 3044 | 2.44 | |||
2 | A1 | 3113 | 2931 | 7.99 | |||
3 | A1 | 1596 | 1502 | 0.12 | |||
4 | A1 | 1545 | 1455 | 0.05 | |||
5 | A1 | 1476 | 1390 | 26.48 | |||
6 | A1 | 1127 | 1061 | 9.05 | |||
7 | A1 | 813 | 765 | 0.06 | |||
8 | A1 | 368 | 346 | 0.54 | |||
9 | A2 | 3173 | 2987 | 0.00 | |||
10 | A2 | 1600 | 1506 | 0.00 | |||
11 | A2 | 1140 | 1073 | 0.00 | |||
12 | A2 | 463 | 436 | 0.00 | |||
13 | A2 | 86 | 81 | 0.00 | |||
14 | B1 | 3175 | 2988 | 33.60 | |||
15 | B1 | 1621 | 1526 | 26.88 | |||
16 | B1 | 1005 | 946 | 1.57 | |||
17 | B1 | 199 | 187 | 0.21 | |||
18 | B2 | 3232 | 3042 | 26.90 | |||
19 | B2 | 3107 | 2924 | 0.96 | |||
20 | B2 | 1578 | 1485 | 14.65 | |||
21 | B2 | 1473 | 1386 | 2.48 | |||
22 | B2 | 1212 | 1141 | 14.83 | |||
23 | B2 | 875 | 823 | 12.87 | |||
24 | B2 | 614 | 578 | 0.49 |
A | B | C |
---|---|---|
0.51911 | 0.21763 | 0.16281 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.630 | 0.803 |
N2 | 0.000 | -0.630 | 0.803 |
C3 | 0.000 | 1.383 | -0.522 |
C4 | 0.000 | -1.383 | -0.522 |
H5 | 0.000 | 2.440 | -0.273 |
H6 | 0.000 | -2.440 | -0.273 |
H7 | 0.891 | 1.140 | -1.107 |
H8 | -0.891 | 1.140 | -1.107 |
H9 | -0.891 | -1.140 | -1.107 |
H10 | 0.891 | -1.140 | -1.107 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2608 | 1.5241 | 2.4104 | 2.1052 | 3.2534 | 2.1682 | 2.1682 | 2.7522 | 2.7522 | N2 | 1.2608 | 2.4104 | 1.5241 | 3.2534 | 2.1052 | 2.7522 | 2.7522 | 2.1682 | 2.1682 | C3 | 1.5241 | 2.4104 | 2.7659 | 1.0861 | 3.8311 | 1.0928 | 1.0928 | 2.7382 | 2.7382 | C4 | 2.4104 | 1.5241 | 2.7659 | 3.8311 | 1.0861 | 2.7382 | 2.7382 | 1.0928 | 1.0928 | H5 | 2.1052 | 3.2534 | 1.0861 | 3.8311 | 4.8800 | 1.7834 | 1.7834 | 3.7818 | 3.7818 | H6 | 3.2534 | 2.1052 | 3.8311 | 1.0861 | 4.8800 | 3.7818 | 3.7818 | 1.7834 | 1.7834 | H7 | 2.1682 | 2.7522 | 1.0928 | 2.7382 | 1.7834 | 3.7818 | 1.7810 | 2.8924 | 2.2790 | H8 | 2.1682 | 2.7522 | 1.0928 | 2.7382 | 1.7834 | 3.7818 | 1.7810 | 2.2790 | 2.8924 | H9 | 2.7522 | 2.1682 | 2.7382 | 1.0928 | 3.7818 | 1.7834 | 2.8924 | 2.2790 | 1.7810 | H10 | 2.7522 | 2.1682 | 2.7382 | 1.0928 | 3.7818 | 1.7834 | 2.2790 | 2.8924 | 1.7810 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.588 | N1 | C3 | H5 | 106.303 | |
N1 | C3 | H7 | 110.818 | N1 | C3 | H8 | 110.818 | |
N2 | N1 | C3 | 119.588 | N2 | C4 | H6 | 106.303 | |
N2 | C4 | H9 | 110.818 | N2 | C4 | H10 | 110.818 | |
H5 | C3 | H7 | 109.862 | H5 | C3 | H8 | 109.862 | |
H6 | C4 | H9 | 109.862 | H6 | C4 | H10 | 109.862 | |
H7 | C3 | H8 | 109.145 | H9 | C4 | H10 | 109.145 |