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 | -224.999425 |
Energy at 298.15K | -225.003798 |
HF Energy | -224.230284 |
Nuclear repulsion energy | 151.330886 |
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 | 3243 | 3122 | ||||
2 | A1 | 3235 | 3114 | ||||
3 | A1 | 1440 | 1386 | ||||
4 | A1 | 1298 | 1249 | ||||
5 | A1 | 1140 | 1097 | ||||
6 | A1 | 985 | 948 | ||||
7 | A1 | 895 | 862 | ||||
8 | A2 | 841 | 810 | ||||
9 | A2 | 534 | 514 | ||||
10 | B1 | 849 | 817 | ||||
11 | B1 | 758 | 730 | ||||
12 | B1 | 514 | 495 | ||||
13 | B2 | 3221 | 3101 | ||||
14 | B2 | 1512 | 1455 | ||||
15 | B2 | 1276 | 1228 | ||||
16 | B2 | 1171 | 1128 | ||||
17 | B2 | 989 | 952 | ||||
18 | B2 | 760 | 731 |
A | B | C |
---|---|---|
0.34798 | 0.29917 | 0.16087 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.107 |
N2 | 0.000 | 1.181 | 0.376 |
N3 | 0.000 | -1.181 | 0.376 |
C4 | 0.000 | 0.743 | -0.885 |
C5 | 0.000 | -0.743 | -0.885 |
H6 | 0.000 | 0.000 | 2.200 |
H7 | 0.000 | 1.417 | -1.746 |
H8 | 0.000 | -1.417 | -1.746 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3890 | 1.3890 | 2.1260 | 2.1260 | 1.0925 | 3.1857 | 3.1857 | N2 | 1.3890 | 2.3615 | 1.3342 | 2.2999 | 2.1729 | 2.1346 | 3.3543 | N3 | 1.3890 | 2.3615 | 2.2999 | 1.3342 | 2.1729 | 3.3543 | 2.1346 | C4 | 2.1260 | 1.3342 | 2.2999 | 1.4862 | 3.1727 | 1.0937 | 2.3258 | C5 | 2.1260 | 2.2999 | 1.3342 | 1.4862 | 3.1727 | 2.3258 | 1.0937 | H6 | 1.0925 | 2.1729 | 2.1729 | 3.1727 | 3.1727 | 4.1924 | 4.1924 | H7 | 3.1857 | 2.1346 | 3.3543 | 1.0937 | 2.3258 | 4.1924 | 2.8349 | H8 | 3.1857 | 3.3543 | 2.1346 | 2.3258 | 1.0937 | 4.1924 | 2.8349 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 102.630 | C1 | N3 | C5 | 102.630 | |
N2 | C1 | N3 | 116.438 | N2 | C1 | H6 | 121.781 | |
N2 | C4 | C5 | 109.151 | N2 | C4 | H7 | 122.782 | |
N3 | C1 | H6 | 121.781 | N3 | C5 | C4 | 109.151 | |
N3 | C5 | H8 | 122.782 | C4 | C5 | H8 | 128.067 | |
C5 | C4 | H7 | 128.067 |