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 | -261.693780 |
Energy at 298.15K | |
HF Energy | -260.648478 |
Nuclear repulsion energy | 164.501263 |
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 | 3319 | 3319 | 0.62 | |||
2 | A1 | 1504 | 1504 | 15.33 | |||
3 | A1 | 1376 | 1376 | 4.40 | |||
4 | A1 | 1073 | 1073 | 4.53 | |||
5 | A1 | 1058 | 1058 | 19.18 | |||
6 | A1 | 926 | 926 | 23.25 | |||
7 | A2 | 937 | 937 | 0.00 | |||
8 | A2 | 665 | 665 | 0.00 | |||
9 | B1 | 894 | 894 | 37.85 | |||
10 | B1 | 656 | 656 | 1.67 | |||
11 | B2 | 3304 | 3304 | 0.17 | |||
12 | B2 | 1627 | 1627 | 0.09 | |||
13 | B2 | 1233 | 1233 | 3.29 | |||
14 | B2 | 978 | 978 | 21.28 | |||
15 | B2 | 966 | 966 | 0.73 |
A | B | C |
---|---|---|
0.35451 | 0.32835 | 0.17047 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.119 |
N2 | 0.000 | 1.122 | 0.353 |
N3 | 0.000 | -1.122 | 0.353 |
C4 | 0.000 | 0.711 | -0.876 |
C5 | 0.000 | -0.711 | -0.876 |
H6 | 0.000 | 1.404 | -1.693 |
H7 | 0.000 | -1.404 | -1.693 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3585 | 1.3585 | 2.1179 | 2.1179 | 3.1437 | 3.1437 | N2 | 1.3585 | 2.2433 | 1.2955 | 2.2063 | 2.0656 | 3.2507 | N3 | 1.3585 | 2.2433 | 2.2063 | 1.2955 | 3.2507 | 2.0656 | C4 | 2.1179 | 1.2955 | 2.2063 | 1.4218 | 1.0720 | 2.2677 | C5 | 2.1179 | 2.2063 | 1.2955 | 1.4218 | 2.2677 | 1.0720 | H6 | 3.1437 | 2.0656 | 3.2507 | 1.0720 | 2.2677 | 2.8085 | H7 | 3.1437 | 3.2507 | 2.0656 | 2.2677 | 1.0720 | 2.8085 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 105.859 | O1 | N3 | C5 | 105.859 | |
N2 | O1 | N3 | 111.310 | N2 | C4 | C5 | 108.486 | |
N2 | C4 | H6 | 121.213 | N3 | C5 | C4 | 108.486 | |
N3 | C5 | H7 | 121.213 | C4 | C5 | H7 | 130.301 | |
C5 | C4 | H6 | 130.301 |