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 | -224.303274 |
Energy at 298.15K | -224.305093 |
Nuclear repulsion energy | 125.444597 |
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 | 3185 | 2947 | 0.15 | |||
2 | A1 | 2494 | 2307 | 0.30 | |||
3 | A1 | 1537 | 1423 | 14.16 | |||
4 | A1 | 946 | 875 | 7.78 | |||
5 | A1 | 616 | 570 | 0.80 | |||
6 | A1 | 157 | 145 | 11.59 | |||
7 | A2 | 1321 | 1223 | 0.00 | |||
8 | A2 | 397 | 367 | 0.00 | |||
9 | B1 | 3232 | 2991 | 1.74 | |||
10 | B1 | 996 | 922 | 0.27 | |||
11 | B1 | 363 | 336 | 0.45 | |||
12 | B2 | 2489 | 2303 | 0.56 | |||
13 | B2 | 1427 | 1320 | 3.65 | |||
14 | B2 | 1034 | 957 | 12.43 | |||
15 | B2 | 399 | 370 | 0.88 |
A | B | C |
---|---|---|
0.69873 | 0.09885 | 0.08801 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.840 |
C2 | 0.000 | 1.218 | 0.023 |
C3 | 0.000 | -1.218 | 0.023 |
H4 | 0.878 | 0.000 | 1.481 |
H5 | -0.878 | 0.000 | 1.481 |
N6 | 0.000 | 2.182 | -0.591 |
N7 | 0.000 | -2.182 | -0.591 |
C1 | C2 | C3 | H4 | H5 | N6 | N7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4669 | 1.4669 | 1.0873 | 1.0873 | 2.6100 | 2.6100 | C2 | 1.4669 | 2.4359 | 2.0933 | 2.0933 | 1.1433 | 3.4553 | C3 | 1.4669 | 2.4359 | 2.0933 | 2.0933 | 3.4553 | 1.1433 | H4 | 1.0873 | 2.0933 | 2.0933 | 1.7568 | 3.1352 | 3.1352 | H5 | 1.0873 | 2.0933 | 2.0933 | 1.7568 | 3.1352 | 3.1352 | N6 | 2.6100 | 1.1433 | 3.4553 | 3.1352 | 3.1352 | 4.3646 | N7 | 2.6100 | 3.4553 | 1.1433 | 3.1352 | 3.1352 | 4.3646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 178.621 | C1 | C3 | N7 | 178.621 | |
C2 | C1 | C3 | 112.258 | C2 | C1 | H4 | 109.176 | |
C2 | C1 | H5 | 109.176 | C3 | C1 | H4 | 109.176 | |
C3 | C1 | H5 | 109.176 | H4 | C1 | H5 | 107.775 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.424 | |||
2 | C | 0.191 | |||
3 | C | 0.191 | |||
4 | H | 0.321 | |||
5 | H | 0.321 | |||
6 | N | -0.299 | |||
7 | N | -0.299 |
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |