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 | -225.858550 |
Energy at 298.15K | -225.864537 |
HF Energy | -224.802634 |
Nuclear repulsion energy | 166.555998 |
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 | 3246 | 3246 | ||||
2 | A1 | 3084 | 3084 | ||||
3 | A1 | 1662 | 1662 | ||||
4 | A1 | 1424 | 1424 | ||||
5 | A1 | 1391 | 1391 | ||||
6 | A1 | 1251 | 1251 | ||||
7 | A1 | 1034 | 1034 | ||||
8 | A1 | 923 | 923 | ||||
9 | A2 | 1156 | 1156 | ||||
10 | A2 | 901 | 901 | ||||
11 | A2 | 536 | 536 | ||||
12 | B1 | 3132 | 3132 | ||||
13 | B1 | 1010 | 1010 | ||||
14 | B1 | 816 | 816 | ||||
15 | B1 | 353 | 353 | ||||
16 | B2 | 3233 | 3233 | ||||
17 | B2 | 1724 | 1724 | ||||
18 | B2 | 1391 | 1391 | ||||
19 | B2 | 1246 | 1246 | ||||
20 | B2 | 1084 | 1084 | ||||
21 | B2 | 929 | 929 |
A | B | C |
---|---|---|
0.36245 | 0.30283 | 0.17036 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.205 |
N2 | 0.000 | 0.997 | 0.283 |
N3 | 0.000 | -0.997 | 0.283 |
C4 | 0.000 | 0.727 | -0.949 |
C5 | 0.000 | -0.727 | -0.949 |
H6 | -0.895 | 0.000 | 1.830 |
H7 | 0.895 | 0.000 | 1.830 |
H8 | 0.000 | 1.475 | -1.728 |
H9 | 0.000 | -1.475 | -1.728 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3576 | 1.3576 | 2.2733 | 2.2733 | 1.0914 | 1.0914 | 3.2828 | 3.2828 | N2 | 1.3576 | 1.9938 | 1.2617 | 2.1189 | 2.0460 | 2.0460 | 2.0671 | 3.1869 | N3 | 1.3576 | 1.9938 | 2.1189 | 1.2617 | 2.0460 | 2.0460 | 3.1869 | 2.0671 | C4 | 2.2733 | 1.2617 | 2.1189 | 1.4535 | 3.0086 | 3.0086 | 1.0801 | 2.3357 | C5 | 2.2733 | 2.1189 | 1.2617 | 1.4535 | 3.0086 | 3.0086 | 2.3357 | 1.0801 | H6 | 1.0914 | 2.0460 | 2.0460 | 3.0086 | 3.0086 | 1.7893 | 3.9539 | 3.9539 | H7 | 1.0914 | 2.0460 | 2.0460 | 3.0086 | 3.0086 | 1.7893 | 3.9539 | 3.9539 | H8 | 3.2828 | 2.0671 | 3.1869 | 1.0801 | 2.3357 | 3.9539 | 3.9539 | 2.9507 | H9 | 3.2828 | 3.1869 | 2.0671 | 2.3357 | 1.0801 | 3.9539 | 3.9539 | 2.9507 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 120.386 | C1 | N3 | C5 | 120.386 | |
N2 | C1 | N3 | 94.498 | N2 | C1 | H6 | 112.879 | |
N2 | C1 | H7 | 112.879 | N2 | C4 | C5 | 102.365 | |
N2 | C4 | H8 | 123.759 | N3 | C1 | H6 | 112.879 | |
N3 | C1 | H7 | 112.879 | N3 | C5 | C4 | 102.365 | |
N3 | C5 | H9 | 123.759 | C4 | C5 | H9 | 133.877 | |
C5 | C4 | H8 | 133.877 | H6 | C1 | H7 | 110.117 |