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 | -224.427470 |
Energy at 298.15K | -224.429160 |
HF Energy | -223.691691 |
Nuclear repulsion energy | 124.486635 |
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 | 3103 | 2964 | 0.00 | |||
2 | A1 | 2382 | 2275 | 0.17 | |||
3 | A1 | 1485 | 1419 | 10.28 | |||
4 | A1 | 915 | 874 | 7.04 | |||
5 | A1 | 588 | 561 | 0.30 | |||
6 | A1 | 148 | 142 | 10.17 | |||
7 | A2 | 1268 | 1211 | 0.00 | |||
8 | A2 | 368 | 351 | 0.00 | |||
9 | B1 | 3150 | 3008 | 1.19 | |||
10 | B1 | 959 | 915 | 0.00 | |||
11 | B1 | 340 | 325 | 0.27 | |||
12 | B2 | 2384 | 2277 | 0.83 | |||
13 | B2 | 1374 | 1312 | 5.01 | |||
14 | B2 | 1006 | 961 | 8.03 | |||
15 | B2 | 371 | 354 | 0.61 |
A | B | C |
---|---|---|
0.68633 | 0.09757 | 0.08682 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.847 |
C2 | 0.000 | 1.224 | 0.025 |
C3 | 0.000 | -1.224 | 0.025 |
H4 | 0.885 | 0.000 | 1.491 |
H5 | -0.885 | 0.000 | 1.491 |
N6 | 0.000 | 2.198 | -0.598 |
N7 | 0.000 | -2.198 | -0.598 |
C1 | C2 | C3 | H4 | H5 | N6 | N7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4741 | 1.4741 | 1.0948 | 1.0948 | 2.6301 | 2.6301 | C2 | 1.4741 | 2.4474 | 2.1047 | 2.1047 | 1.1561 | 3.4776 | C3 | 1.4741 | 2.4474 | 2.1047 | 2.1047 | 3.4776 | 1.1561 | H4 | 1.0948 | 2.1047 | 2.1047 | 1.7709 | 3.1585 | 3.1585 | H5 | 1.0948 | 2.1047 | 2.1047 | 1.7709 | 3.1585 | 3.1585 | N6 | 2.6301 | 1.1561 | 3.4776 | 3.1585 | 3.1585 | 4.3952 | N7 | 2.6301 | 3.4776 | 1.1561 | 3.1585 | 3.1585 | 4.3952 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 178.722 | C1 | C3 | N7 | 178.722 | |
C2 | C1 | C3 | 112.227 | C2 | C1 | H4 | 109.140 | |
C2 | C1 | H5 | 109.140 | C3 | C1 | H4 | 109.140 | |
C3 | C1 | H5 | 109.140 | H4 | C1 | H5 | 107.960 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.048 | |||
2 | C | 0.116 | |||
3 | C | 0.116 | |||
4 | H | 0.205 | |||
5 | H | 0.205 | |||
6 | N | -0.297 | |||
7 | N | -0.297 |
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> | 121.256 |
---|---|
(<r2>)1/2 | 11.012 |