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 | -259.537390 |
Energy at 298.15K | |
HF Energy | -259.064336 |
Nuclear repulsion energy | 159.177246 |
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 | 3380 | 3182 | 4.42 | |||
2 | A1 | 1453 | 1368 | 9.45 | |||
3 | A1 | 1357 | 1277 | 7.89 | |||
4 | A1 | 1052 | 990 | 0.40 | |||
5 | A1 | 982 | 925 | 2.99 | |||
6 | A1 | 860 | 809 | 16.35 | |||
7 | A2 | 964 | 907 | 0.00 | |||
8 | A2 | 669 | 630 | 0.00 | |||
9 | B1 | 919 | 865 | 47.27 | |||
10 | B1 | 592 | 557 | 0.58 | |||
11 | B2 | 3364 | 3166 | 0.02 | |||
12 | B2 | 1602 | 1508 | 6.20 | |||
13 | B2 | 1269 | 1194 | 10.41 | |||
14 | B2 | 1002 | 944 | 13.89 | |||
15 | B2 | 873 | 822 | 0.59 |
A | B | C |
---|---|---|
0.33574 | 0.30380 | 0.15949 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.181 |
N2 | 0.000 | 1.182 | 0.333 |
N3 | 0.000 | -1.182 | 0.333 |
C4 | 0.000 | 0.722 | -0.887 |
C5 | 0.000 | -0.722 | -0.887 |
H6 | 0.000 | 1.378 | -1.736 |
H7 | 0.000 | -1.378 | -1.736 |
O1 | N2 | N3 | C4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4551 | 1.4551 | 2.1906 | 2.1906 | 3.2259 | 3.2259 | N2 | 1.4551 | 2.3648 | 1.3041 | 2.2617 | 2.0780 | 3.2915 | N3 | 1.4551 | 2.3648 | 2.2617 | 1.3041 | 3.2915 | 2.0780 | C4 | 2.1906 | 1.3041 | 2.2617 | 1.4439 | 1.0725 | 2.2647 | C5 | 2.1906 | 2.2617 | 1.3041 | 1.4439 | 2.2647 | 1.0725 | H6 | 3.2259 | 2.0780 | 3.2915 | 1.0725 | 2.2647 | 2.7553 | H7 | 3.2259 | 3.2915 | 2.0780 | 2.2647 | 1.0725 | 2.7553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | N2 | C4 | 104.977 | O1 | N3 | C5 | 104.977 | |
N2 | O1 | N3 | 108.696 | N2 | C4 | C5 | 110.675 | |
N2 | C4 | H6 | 121.638 | N3 | C5 | C4 | 110.675 | |
N3 | C5 | H7 | 121.638 | C4 | C5 | H7 | 127.687 | |
C5 | C4 | H6 | 127.687 |