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 | -225.683508 |
Energy at 298.15K | -225.689573 |
HF Energy | -224.805031 |
Nuclear repulsion energy | 167.042236 |
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 | 3272 | 3055 | 10.56 | |||
2 | A1 | 3113 | 2907 | 0.25 | |||
3 | A1 | 1748 | 1632 | 24.09 | |||
4 | A1 | 1454 | 1358 | 2.20 | |||
5 | A1 | 1424 | 1329 | 19.79 | |||
6 | A1 | 1272 | 1188 | 2.43 | |||
7 | A1 | 1053 | 983 | 1.00 | |||
8 | A1 | 952 | 888 | 14.61 | |||
9 | A2 | 1180 | 1102 | 0.00 | |||
10 | A2 | 942 | 880 | 0.00 | |||
11 | A2 | 552 | 516 | 0.00 | |||
12 | B1 | 3159 | 2950 | 0.06 | |||
13 | B1 | 1038 | 970 | 23.48 | |||
14 | B1 | 845 | 789 | 5.44 | |||
15 | B1 | 363 | 339 | 34.29 | |||
16 | B2 | 3257 | 3041 | 4.21 | |||
17 | B2 | 1811 | 1691 | 0.02 | |||
18 | B2 | 1437 | 1342 | 34.86 | |||
19 | B2 | 1274 | 1190 | 1.96 | |||
20 | B2 | 1101 | 1028 | 34.67 | |||
21 | B2 | 950 | 887 | 62.24 |
A | B | C |
---|---|---|
0.36269 | 0.30572 | 0.17130 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.201 |
N2 | 0.000 | 0.997 | 0.279 |
N3 | 0.000 | -0.997 | 0.279 |
C4 | 0.000 | 0.727 | -0.943 |
C5 | 0.000 | -0.727 | -0.943 |
H6 | -0.893 | 0.000 | 1.825 |
H7 | 0.893 | 0.000 | 1.825 |
H8 | 0.000 | 1.468 | -1.725 |
H9 | 0.000 | -1.468 | -1.725 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3582 | 1.3582 | 2.2640 | 2.2640 | 1.0885 | 1.0885 | 3.2742 | 3.2742 | N2 | 1.3582 | 1.9940 | 1.2511 | 2.1131 | 2.0444 | 2.0444 | 2.0588 | 3.1771 | N3 | 1.3582 | 1.9940 | 2.1131 | 1.2511 | 2.0444 | 2.0444 | 3.1771 | 2.0588 | C4 | 2.2640 | 1.2511 | 2.1131 | 1.4543 | 2.9972 | 2.9972 | 1.0777 | 2.3308 | C5 | 2.2640 | 2.1131 | 1.2511 | 1.4543 | 2.9972 | 2.9972 | 2.3308 | 1.0777 | H6 | 1.0885 | 2.0444 | 2.0444 | 2.9972 | 2.9972 | 1.7850 | 3.9437 | 3.9437 | H7 | 1.0885 | 2.0444 | 2.0444 | 2.9972 | 2.9972 | 1.7850 | 3.9437 | 3.9437 | H8 | 3.2742 | 2.0588 | 3.1771 | 1.0777 | 2.3308 | 3.9437 | 3.9437 | 2.9367 | H9 | 3.2742 | 3.1771 | 2.0588 | 2.3308 | 1.0777 | 3.9437 | 3.9437 | 2.9367 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 120.321 | C1 | N3 | C5 | 120.321 | |
N2 | C1 | N3 | 94.450 | N2 | C1 | H6 | 112.880 | |
N2 | C1 | H7 | 112.880 | N2 | C4 | C5 | 102.454 | |
N2 | C4 | H8 | 124.097 | N3 | C1 | H6 | 112.880 | |
N3 | C1 | H7 | 112.880 | N3 | C5 | C4 | 102.454 | |
N3 | C5 | H9 | 124.097 | C4 | C5 | H9 | 133.449 | |
C5 | C4 | H8 | 133.449 | H6 | C1 | H7 | 110.149 |