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 | -81.216344 |
Energy at 298.15K | -81.220717 |
HF Energy | -81.042968 |
Nuclear repulsion energy | 31.964778 |
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 | 3554 | 3307 | 22.40 | |||
2 | A1 | 2621 | 2439 | 78.88 | |||
3 | A1 | 1763 | 1641 | 68.40 | |||
4 | A1 | 1400 | 1303 | 60.77 | |||
5 | A1 | 1187 | 1104 | 0.01 | |||
6 | A2 | 885 | 824 | 0.00 | |||
7 | B1 | 1025 | 954 | 66.71 | |||
8 | B1 | 797 | 742 | 285.76 | |||
9 | B2 | 3643 | 3390 | 15.82 | |||
10 | B2 | 2698 | 2510 | 152.21 | |||
11 | B2 | 1192 | 1109 | 44.67 | |||
12 | B2 | 774 | 720 | 0.04 |
A | B | C |
---|---|---|
4.59660 | 0.89890 | 0.75187 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.786 |
N2 | 0.000 | 0.000 | 0.620 |
H3 | 0.000 | 1.047 | -1.376 |
H4 | 0.000 | -1.047 | -1.376 |
H5 | 0.000 | 0.851 | 1.172 |
H6 | 0.000 | -0.851 | 1.172 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4054 | 1.2019 | 1.2019 | 2.1343 | 2.1343 | N2 | 1.4054 | 2.2537 | 2.2537 | 1.0141 | 1.0141 | H3 | 1.2019 | 2.2537 | 2.0937 | 2.5554 | 3.1768 | H4 | 1.2019 | 2.2537 | 2.0937 | 3.1768 | 2.5554 | H5 | 2.1343 | 1.0141 | 2.5554 | 3.1768 | 1.7013 | H6 | 2.1343 | 1.0141 | 3.1768 | 2.5554 | 1.7013 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 122.982 | B1 | N2 | H6 | 122.982 | |
N2 | B1 | H3 | 119.424 | N2 | B1 | H4 | 119.424 | |
H3 | B1 | H4 | 121.153 | H5 | N2 | H6 | 114.036 |