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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -224.947514 |
Energy at 298.15K | -224.951895 |
HF Energy | -224.200627 |
Nuclear repulsion energy | 152.350319 |
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 | 3257 | 3162 | ||||
2 | A1 | 3243 | 3148 | ||||
3 | A1 | 1478 | 1435 | ||||
4 | A1 | 1332 | 1293 | ||||
5 | A1 | 1159 | 1125 | ||||
6 | A1 | 1011 | 982 | ||||
7 | A1 | 916 | 889 | ||||
8 | A2 | 843 | 818 | ||||
9 | A2 | 559 | 542 | ||||
10 | B1 | 841 | 817 | ||||
11 | B1 | 759 | 737 | ||||
12 | B1 | 519 | 504 | ||||
13 | B2 | 3232 | 3137 | ||||
14 | B2 | 1553 | 1507 | ||||
15 | B2 | 1311 | 1272 | ||||
16 | B2 | 1203 | 1168 | ||||
17 | B2 | 1006 | 976 | ||||
18 | B2 | 768 | 745 |
A | B | C |
---|---|---|
0.35298 | 0.30304 | 0.16306 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.100 |
N2 | 0.000 | 1.174 | 0.373 |
N3 | 0.000 | -1.174 | 0.373 |
C4 | 0.000 | 0.737 | -0.878 |
C5 | 0.000 | -0.737 | -0.878 |
H6 | 0.000 | 0.000 | 2.186 |
H7 | 0.000 | 1.407 | -1.735 |
H8 | 0.000 | -1.407 | -1.735 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3807 | 1.3807 | 2.1104 | 2.1104 | 1.0866 | 3.1645 | 3.1645 | N2 | 1.3807 | 2.3478 | 1.3247 | 2.2840 | 2.1602 | 2.1206 | 3.3322 | N3 | 1.3807 | 2.3478 | 2.2840 | 1.3247 | 2.1602 | 3.3322 | 2.1206 | C4 | 2.1104 | 1.3247 | 2.2840 | 1.4745 | 3.1516 | 1.0877 | 2.3091 | C5 | 2.1104 | 2.2840 | 1.3247 | 1.4745 | 3.1516 | 2.3091 | 1.0877 | H6 | 1.0866 | 2.1602 | 2.1602 | 3.1516 | 3.1516 | 4.1660 | 4.1660 | H7 | 3.1645 | 2.1206 | 3.3322 | 1.0877 | 2.3091 | 4.1660 | 2.8139 | H8 | 3.1645 | 3.3322 | 2.1206 | 2.3091 | 1.0877 | 4.1660 | 2.8139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 102.517 | C1 | N3 | C5 | 102.517 | |
N2 | C1 | N3 | 116.473 | N2 | C1 | H6 | 121.763 | |
N2 | C4 | C5 | 109.246 | N2 | C4 | H7 | 122.751 | |
N3 | C1 | H6 | 121.763 | N3 | C5 | C4 | 109.246 | |
N3 | C5 | H8 | 122.751 | C4 | C5 | H8 | 128.002 | |
C5 | C4 | H7 | 128.002 |