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 | -224.385251 |
Energy at 298.15K | -224.386777 |
HF Energy | -223.632024 |
Nuclear repulsion energy | 123.316621 |
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 | 3073 | 2934 | ||||
2 | A1 | 2202 | 2102 | ||||
3 | A1 | 1497 | 1429 | ||||
4 | A1 | 899 | 859 | ||||
5 | A1 | 561 | 535 | ||||
6 | A1 | 138 | 132 | ||||
7 | A2 | 1256 | 1199 | ||||
8 | A2 | 341 | 326 | ||||
9 | B1 | 3121 | 2980 | ||||
10 | B1 | 958 | 914 | ||||
11 | B1 | 313 | 299 | ||||
12 | B2 | 2212 | 2112 | ||||
13 | B2 | 1364 | 1303 | ||||
14 | B2 | 989 | 944 | ||||
15 | B2 | 339 | 324 |
A | B | C |
---|---|---|
0.67266 | 0.09623 | 0.08554 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.855 |
C2 | 0.000 | 1.222 | 0.028 |
C3 | 0.000 | -1.222 | 0.028 |
H4 | 0.887 | 0.000 | 1.504 |
H5 | -0.887 | 0.000 | 1.504 |
N6 | 0.000 | 2.218 | -0.606 |
N7 | 0.000 | -2.218 | -0.606 |
C1 | C2 | C3 | H4 | H5 | N6 | N7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4750 | 1.4750 | 1.0992 | 1.0992 | 2.6553 | 2.6553 | C2 | 1.4750 | 2.4439 | 2.1111 | 2.1111 | 1.1805 | 3.4977 | C3 | 1.4750 | 2.4439 | 2.1111 | 2.1111 | 3.4977 | 1.1805 | H4 | 1.0992 | 2.1111 | 2.1111 | 1.7736 | 3.1867 | 3.1867 | H5 | 1.0992 | 2.1111 | 2.1111 | 1.7736 | 3.1867 | 3.1867 | N6 | 2.6553 | 1.1805 | 3.4977 | 3.1867 | 3.1867 | 4.4356 | N7 | 2.6553 | 3.4977 | 1.1805 | 3.1867 | 3.1867 | 4.4356 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 178.419 | C1 | C3 | N7 | 178.419 | |
C2 | C1 | C3 | 111.876 | C2 | C1 | H4 | 109.325 | |
C2 | C1 | H5 | 109.325 | C3 | C1 | H4 | 109.325 | |
C3 | C1 | H5 | 109.325 | H4 | C1 | H5 | 107.566 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.383 | |||
2 | C | 0.328 | |||
3 | C | 0.328 | |||
4 | H | 0.289 | |||
5 | H | 0.289 | |||
6 | N | -0.425 | |||
7 | N | -0.425 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 122.678 |
---|---|
(<r2>)1/2 | 11.076 |