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 | -225.979060 |
Energy at 298.15K | -225.985085 |
HF Energy | -225.702899 |
Nuclear repulsion energy | 166.739445 |
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 | 3245 | 3245 | 14.42 | |||
2 | A1 | 3087 | 3087 | 0.00 | |||
3 | A1 | 1695 | 1695 | 20.23 | |||
4 | A1 | 1427 | 1427 | 8.82 | |||
5 | A1 | 1396 | 1396 | 14.96 | |||
6 | A1 | 1259 | 1259 | 6.11 | |||
7 | A1 | 1038 | 1038 | 2.23 | |||
8 | A1 | 933 | 933 | 13.77 | |||
9 | A2 | 1152 | 1152 | 0.00 | |||
10 | A2 | 919 | 919 | 0.00 | |||
11 | A2 | 547 | 547 | 0.00 | |||
12 | B1 | 3127 | 3127 | 0.04 | |||
13 | B1 | 1019 | 1019 | 21.25 | |||
14 | B1 | 832 | 832 | 6.11 | |||
15 | B1 | 365 | 365 | 37.22 | |||
16 | B2 | 3230 | 3230 | 6.69 | |||
17 | B2 | 1759 | 1759 | 0.25 | |||
18 | B2 | 1391 | 1391 | 36.87 | |||
19 | B2 | 1248 | 1248 | 1.66 | |||
20 | B2 | 1088 | 1088 | 33.93 | |||
21 | B2 | 941 | 941 | 71.66 |
A | B | C |
---|---|---|
0.36235 | 0.30408 | 0.17072 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.202 |
N2 | 0.000 | 0.997 | 0.281 |
N3 | 0.000 | -0.997 | 0.281 |
C4 | 0.000 | 0.728 | -0.946 |
C5 | 0.000 | -0.728 | -0.946 |
H6 | -0.894 | 0.000 | 1.831 |
H7 | 0.894 | 0.000 | 1.831 |
H8 | 0.000 | 1.474 | -1.729 |
H9 | 0.000 | -1.474 | -1.729 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3570 | 1.3570 | 2.2682 | 2.2682 | 1.0927 | 1.0927 | 3.2804 | 3.2804 | N2 | 1.3570 | 1.9937 | 1.2568 | 2.1168 | 2.0478 | 2.0478 | 2.0659 | 3.1850 | N3 | 1.3570 | 1.9937 | 2.1168 | 1.2568 | 2.0478 | 2.0478 | 3.1850 | 2.0659 | C4 | 2.2682 | 1.2568 | 2.1168 | 1.4553 | 3.0068 | 3.0068 | 1.0811 | 2.3362 | C5 | 2.2682 | 2.1168 | 1.2568 | 1.4553 | 3.0068 | 3.0068 | 2.3362 | 1.0811 | H6 | 1.0927 | 2.0478 | 2.0478 | 3.0068 | 3.0068 | 1.7871 | 3.9549 | 3.9549 | H7 | 1.0927 | 2.0478 | 2.0478 | 3.0068 | 3.0068 | 1.7871 | 3.9549 | 3.9549 | H8 | 3.2804 | 2.0659 | 3.1850 | 1.0811 | 2.3362 | 3.9549 | 3.9549 | 2.9474 | H9 | 3.2804 | 3.1850 | 2.0659 | 2.3362 | 1.0811 | 3.9549 | 3.9549 | 2.9474 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 120.357 | C1 | N3 | C5 | 120.357 | |
N2 | C1 | N3 | 94.548 | N2 | C1 | H6 | 112.987 | |
N2 | C1 | H7 | 112.987 | N2 | C4 | C5 | 102.369 | |
N2 | C4 | H8 | 123.995 | N3 | C1 | H6 | 112.987 | |
N3 | C1 | H7 | 112.987 | N3 | C5 | C4 | 102.369 | |
N3 | C5 | H9 | 123.995 | C4 | C5 | H9 | 133.636 | |
C5 | C4 | H8 | 133.636 | H6 | C1 | H7 | 109.721 |