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 | -221.193622 |
Energy at 298.15K | -221.195003 |
HF Energy | -220.790085 |
Nuclear repulsion energy | 120.302579 |
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 | 3303 | 3303 | 0.69 | |||
2 | A1 | 2336 | 2336 | 15.70 | |||
3 | A1 | 1613 | 1613 | 2.45 | |||
4 | A1 | 921 | 921 | 2.96 | |||
5 | A1 | 578 | 578 | 0.60 | |||
6 | A1 | 144 | 144 | 5.98 | |||
7 | A2 | 1320 | 1320 | 0.00 | |||
8 | A2 | 349 | 349 | 0.00 | |||
9 | B1 | 3397 | 3397 | 2.21 | |||
10 | B1 | 1016 | 1016 | 0.20 | |||
11 | B1 | 331 | 331 | 0.70 | |||
12 | B2 | 2335 | 2335 | 54.91 | |||
13 | B2 | 1442 | 1442 | 5.64 | |||
14 | B2 | 1009 | 1009 | 2.99 | |||
15 | B2 | 357 | 357 | 0.58 |
A | B | C |
---|---|---|
0.62347 | 0.09212 | 0.08155 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.889 |
C2 | 0.000 | 1.258 | 0.035 |
C3 | 0.000 | -1.258 | 0.035 |
H4 | 0.905 | 0.000 | 1.546 |
H5 | -0.905 | 0.000 | 1.546 |
N6 | 0.000 | 2.262 | -0.632 |
N7 | 0.000 | -2.262 | -0.632 |
C1 | C2 | C3 | H4 | H5 | N6 | N7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5208 | 1.5208 | 1.1184 | 1.1184 | 2.7265 | 2.7265 | C2 | 1.5208 | 2.5161 | 2.1647 | 2.1647 | 1.2057 | 3.5831 | C3 | 1.5208 | 2.5161 | 2.1647 | 2.1647 | 3.5831 | 1.2057 | H4 | 1.1184 | 2.1647 | 2.1647 | 1.8105 | 3.2684 | 3.2684 | H5 | 1.1184 | 2.1647 | 2.1647 | 1.8105 | 3.2684 | 3.2684 | N6 | 2.7265 | 1.2057 | 3.5831 | 3.2684 | 3.2684 | 4.5249 | N7 | 2.7265 | 3.5831 | 1.2057 | 3.2684 | 3.2684 | 4.5249 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 179.402 | C1 | C3 | N7 | 179.402 | |
C2 | C1 | C3 | 111.629 | C2 | C1 | H4 | 109.264 | |
C2 | C1 | H5 | 109.264 | C3 | C1 | H4 | 109.264 | |
C3 | C1 | H5 | 109.264 | H4 | C1 | H5 | 108.084 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.077 | |||
2 | C | 0.069 | |||
3 | C | 0.069 | |||
4 | H | 0.125 | |||
5 | H | 0.125 | |||
6 | N | -0.154 | |||
7 | N | -0.154 |
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> | 125.928 |
---|---|
(<r2>)1/2 | 11.222 |