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 | -225.806766 |
Energy at 298.15K | -225.801996 |
HF Energy | -224.796364 |
Nuclear repulsion energy | 162.253136 |
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 | 3434 | 3235 | 16.97 | |||
2 | A1 | 3256 | 3068 | 4.67 | |||
3 | A1 | 1912 | 1802 | 34.44 | |||
4 | A1 | 1589 | 1497 | 0.80 | |||
5 | A1 | 1530 | 1441 | 15.51 | |||
6 | A1 | 1334 | 1257 | 1.80 | |||
7 | A1 | 1116 | 1052 | 2.94 | |||
8 | A1 | 1024 | 964 | 15.21 | |||
9 | A2 | 1276 | 1202 | 0.00 | |||
10 | A2 | 1042 | 982 | 0.00 | |||
11 | A2 | 592 | 558 | 0.00 | |||
12 | B1 | 3300 | 3109 | 4.22 | |||
13 | B1 | 1140 | 1074 | 26.98 | |||
14 | B1 | 924 | 871 | 3.09 | |||
15 | B1 | 400 | 377 | 42.90 | |||
16 | B2 | 3417 | 3219 | 12.21 | |||
17 | B2 | 1980 | 1866 | 0.01 | |||
18 | B2 | 1558 | 1468 | 45.26 | |||
19 | B2 | 1377 | 1297 | 2.51 | |||
20 | B2 | 1175 | 1107 | 46.22 | |||
21 | B2 | 1000 | 942 | 71.07 |
A | B | C |
---|---|---|
0.36330 | 0.30190 | 0.17028 |
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 | 0.284 |
N3 | 0.000 | -0.997 | 0.284 |
C4 | 0.000 | 0.724 | -0.951 |
C5 | 0.000 | -0.724 | -0.951 |
H6 | -0.897 | 0.000 | 1.832 |
H7 | 0.897 | 0.000 | 1.832 |
H8 | 0.000 | 1.473 | -1.733 |
H9 | 0.000 | -1.473 | -1.733 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3570 | 1.3570 | 2.2744 | 2.2744 | 1.0943 | 1.0943 | 3.2869 | 3.2869 | N2 | 1.3570 | 1.9937 | 1.2652 | 2.1182 | 2.0478 | 2.0478 | 2.0729 | 3.1894 | N3 | 1.3570 | 1.9937 | 2.1182 | 1.2652 | 2.0478 | 2.0478 | 3.1894 | 2.0729 | C4 | 2.2744 | 1.2652 | 2.1182 | 1.4476 | 3.0123 | 3.0123 | 1.0833 | 2.3323 | C5 | 2.2744 | 2.1182 | 1.2652 | 1.4476 | 3.0123 | 3.0123 | 2.3323 | 1.0833 | H6 | 1.0943 | 2.0478 | 2.0478 | 3.0123 | 3.0123 | 1.7938 | 3.9604 | 3.9604 | H7 | 1.0943 | 2.0478 | 2.0478 | 3.0123 | 3.0123 | 1.7938 | 3.9604 | 3.9604 | H8 | 3.2869 | 2.0729 | 3.1894 | 1.0833 | 2.3323 | 3.9604 | 3.9604 | 2.9469 | H9 | 3.2869 | 3.1894 | 2.0729 | 2.3323 | 1.0833 | 3.9604 | 3.9604 | 2.9469 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 112.147 | C1 | N3 | C5 | 112.147 | |
N2 | C1 | N3 | 103.373 | N2 | C1 | H6 | 110.927 | |
N2 | C1 | H7 | 110.927 | N2 | C4 | C5 | 106.167 | |
N2 | C4 | H8 | 122.777 | N3 | C1 | H6 | 110.927 | |
N3 | C1 | H7 | 110.927 | N3 | C5 | C4 | 106.167 | |
N3 | C5 | H9 | 122.777 | C4 | C5 | H9 | 131.057 | |
C5 | C4 | H8 | 131.057 | H6 | C1 | H7 | 109.644 |