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 | -260.938729 |
Energy at 298.15K | |
HF Energy | -260.389293 |
Nuclear repulsion energy | 158.697425 |
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 | 3329 | 3329 | 2.58 | |||
2 | A1 | 1465 | 1465 | 12.48 | |||
3 | A1 | 1336 | 1336 | 7.07 | |||
4 | A1 | 1065 | 1065 | 0.01 | |||
5 | A1 | 958 | 958 | 1.33 | |||
6 | A1 | 787 | 787 | 24.02 | |||
7 | A2 | 848 | 848 | 0.00 | |||
8 | A2 | 634 | 634 | 0.00 | |||
9 | B1 | 858 | 858 | 47.07 | |||
10 | B1 | 584 | 584 | 0.59 | |||
11 | B2 | 3314 | 3314 | 0.01 | |||
12 | B2 | 1594 | 1594 | 5.16 | |||
13 | B2 | 1240 | 1240 | 8.58 | |||
14 | B2 | 980 | 980 | 11.04 | |||
15 | B2 | 768 | 768 | 2.14 |
A | B | C |
---|---|---|
0.33293 | 0.30296 | 0.15862 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.177 |
N2 | 0.000 | 1.181 | 0.344 |
N3 | 0.000 | -1.181 | 0.344 |
C4 | 0.000 | 0.725 | -0.895 |
C5 | 0.000 | -0.725 | -0.895 |
H6 | 0.000 | 1.400 | -1.740 |
H7 | 0.000 | -1.400 | -1.740 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4457 | 1.4457 | 2.1955 | 2.1955 | 3.2350 | 3.2350 | N2 | 1.4457 | 2.3626 | 1.3204 | 2.2735 | 2.0945 | 3.3169 | N3 | 1.4457 | 2.3626 | 2.2735 | 1.3204 | 3.3169 | 2.0945 | C4 | 2.1955 | 1.3204 | 2.2735 | 1.4497 | 1.0808 | 2.2862 | C5 | 2.1955 | 2.2735 | 1.3204 | 1.4497 | 2.2862 | 1.0808 | H6 | 3.2350 | 2.0945 | 3.3169 | 1.0808 | 2.2862 | 2.7997 | H7 | 3.2350 | 3.3169 | 2.0945 | 2.2862 | 1.0808 | 2.7997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 104.978 | O1 | N3 | C5 | 104.978 | |
N2 | O1 | N3 | 109.596 | N2 | C4 | C5 | 110.223 | |
N2 | C4 | H6 | 121.130 | N3 | C5 | C4 | 110.223 | |
N3 | C5 | H7 | 121.130 | C4 | C5 | H7 | 128.647 | |
C5 | C4 | H6 | 128.647 |