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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -225.809122 |
Energy at 298.15K | -225.815032 |
HF Energy | -224.872110 |
Nuclear repulsion energy | 160.237992 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3226 | 3061 | ||||
2 | A' | 3204 | 3039 | ||||
3 | A' | 3055 | 2898 | ||||
4 | A' | 1627 | 1543 | ||||
5 | A' | 1536 | 1457 | ||||
6 | A' | 1417 | 1344 | ||||
7 | A' | 1320 | 1252 | ||||
8 | A' | 1306 | 1239 | ||||
9 | A' | 1265 | 1200 | ||||
10 | A' | 1028 | 975 | ||||
11 | A' | 995 | 944 | ||||
12 | A' | 943 | 894 | ||||
13 | A' | 874 | 829 | ||||
14 | A' | 870 | 825 | ||||
15 | A" | 3096 | 2937 | ||||
16 | A" | 1164 | 1104 | ||||
17 | A" | 1001 | 950 | ||||
18 | A" | 955 | 906 | ||||
19 | A" | 754 | 715 | ||||
20 | A" | 555 | 526 | ||||
21 | A" | 365 | 346 |
A | B | C |
---|---|---|
0.31921 | 0.29098 | 0.15666 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.206 | 0.358 | 0.000 |
C2 | 0.000 | 1.138 | 0.000 |
N3 | 1.122 | 0.507 | 0.000 |
C4 | 0.735 | -0.905 | 0.000 |
C5 | -0.766 | -0.857 | 0.000 |
H6 | -0.072 | 2.217 | 0.000 |
H7 | 1.139 | -1.411 | 0.882 |
H8 | 1.139 | -1.411 | -0.882 |
H9 | -1.433 | -1.710 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4359 | 2.3328 | 2.3158 | 1.2926 | 2.1771 | 3.0669 | 3.0669 | 2.0810 | C2 | 1.4359 | 1.2875 | 2.1710 | 2.1369 | 1.0815 | 2.9276 | 2.9276 | 3.1884 | N3 | 2.3328 | 1.2875 | 1.4637 | 2.3291 | 2.0860 | 2.1106 | 2.1106 | 3.3831 | C4 | 2.3158 | 2.1710 | 1.4637 | 1.5018 | 3.2245 | 1.0940 | 1.0940 | 2.3131 | C5 | 1.2926 | 2.1369 | 2.3291 | 1.5018 | 3.1513 | 2.1710 | 2.1710 | 1.0831 | H6 | 2.1771 | 1.0815 | 2.0860 | 3.2245 | 3.1513 | 3.9249 | 3.9249 | 4.1564 | H7 | 3.0669 | 2.9276 | 2.1106 | 1.0940 | 2.1710 | 3.9249 | 1.7638 | 2.7357 | H8 | 3.0669 | 2.9276 | 2.1106 | 1.0940 | 2.1710 | 3.9249 | 1.7638 | 2.7357 | H9 | 2.0810 | 3.1884 | 3.3831 | 2.3131 | 1.0831 | 4.1564 | 2.7357 | 2.7357 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 117.762 | N1 | C2 | H6 | 119.060 | |
N1 | C5 | C4 | 111.723 | N1 | C5 | H9 | 122.068 | |
C2 | N1 | C5 | 102.984 | C2 | N3 | C4 | 104.019 | |
N3 | C2 | H6 | 123.178 | N3 | C4 | C5 | 103.511 | |
N3 | C4 | H7 | 110.382 | N3 | C4 | H8 | 110.382 | |
C4 | C5 | H9 | 126.208 | C5 | C4 | H7 | 112.568 | |
C5 | C4 | H8 | 112.568 | H7 | C4 | H8 | 107.440 |