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 | -224.045685 |
Energy at 298.15K | -224.047127 |
HF Energy | -223.525320 |
Nuclear repulsion energy | 122.471693 |
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 | 3029 | 2918 | 0.42 | |||
2 | A1 | 2260 | 2178 | 0.12 | |||
3 | A1 | 1519 | 1464 | 14.87 | |||
4 | A1 | 875 | 843 | 9.75 | |||
5 | A1 | 547 | 527 | 0.00 | |||
6 | A1 | 135 | 130 | 9.34 | |||
7 | A2 | 1270 | 1224 | 0.00 | |||
8 | A2 | 316 | 304 | 0.00 | |||
9 | B1 | 3066 | 2955 | 0.01 | |||
10 | B1 | 987 | 951 | 0.00 | |||
11 | B1 | 294 | 283 | 0.00 | |||
12 | B2 | 2261 | 2178 | 0.55 | |||
13 | B2 | 1390 | 1339 | 0.57 | |||
14 | B2 | 979 | 943 | 11.83 | |||
15 | B2 | 312 | 301 | 0.17 |
A | B | C |
---|---|---|
0.67839 | 0.09400 | 0.08387 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.850 |
C2 | 0.000 | 1.239 | 0.025 |
C3 | 0.000 | -1.239 | 0.025 |
H4 | 0.888 | 0.000 | 1.506 |
H5 | -0.888 | 0.000 | 1.506 |
N6 | 0.000 | 2.243 | -0.601 |
N7 | 0.000 | -2.243 | -0.601 |
C1 | C2 | C3 | H4 | H5 | N6 | N7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4885 | 1.4885 | 1.1037 | 1.1037 | 2.6719 | 2.6719 | C2 | 1.4885 | 2.4777 | 2.1251 | 2.1251 | 1.1837 | 3.5378 | C3 | 1.4885 | 2.4777 | 2.1251 | 2.1251 | 3.5378 | 1.1837 | H4 | 1.1037 | 2.1251 | 2.1251 | 1.7754 | 3.2034 | 3.2034 | H5 | 1.1037 | 2.1251 | 2.1251 | 1.7754 | 3.2034 | 3.2034 | N6 | 2.6719 | 1.1837 | 3.5378 | 3.2034 | 3.2034 | 4.4861 | N7 | 2.6719 | 3.5378 | 1.1837 | 3.2034 | 3.2034 | 4.4861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 178.298 | C1 | C3 | N7 | 178.298 | |
C2 | C1 | C3 | 112.665 | C2 | C1 | H4 | 109.234 | |
C2 | C1 | H5 | 109.234 | C3 | C1 | H4 | 109.234 | |
C3 | C1 | H5 | 109.234 | H4 | C1 | H5 | 107.084 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.296 | |||
2 | C | 0.167 | |||
3 | C | 0.167 | |||
4 | H | 0.286 | |||
5 | H | 0.286 | |||
6 | N | -0.305 | |||
7 | N | -0.305 |
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 |