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 | -224.978095 |
Energy at 298.15K | -224.982542 |
HF Energy | -224.232019 |
Nuclear repulsion energy | 151.995663 |
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 | 3276 | 3276 | 0.95 | |||
2 | A1 | 3265 | 3265 | 9.24 | |||
3 | A1 | 1477 | 1477 | 14.49 | |||
4 | A1 | 1319 | 1319 | 48.08 | |||
5 | A1 | 1160 | 1160 | 22.97 | |||
6 | A1 | 1003 | 1003 | 1.30 | |||
7 | A1 | 913 | 913 | 2.80 | |||
8 | A2 | 869 | 869 | 0.00 | |||
9 | A2 | 558 | 558 | 0.00 | |||
10 | B1 | 866 | 866 | 0.46 | |||
11 | B1 | 770 | 770 | 23.79 | |||
12 | B1 | 530 | 530 | 29.44 | |||
13 | B2 | 3251 | 3251 | 0.35 | |||
14 | B2 | 1540 | 1540 | 21.01 | |||
15 | B2 | 1294 | 1294 | 0.01 | |||
16 | B2 | 1186 | 1186 | 6.71 | |||
17 | B2 | 1011 | 1011 | 54.24 | |||
18 | B2 | 787 | 787 | 0.13 |
A | B | C |
---|---|---|
0.35072 | 0.30201 | 0.16227 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.104 |
N2 | 0.000 | 1.174 | 0.373 |
N3 | 0.000 | -1.174 | 0.373 |
C4 | 0.000 | 0.742 | -0.880 |
C5 | 0.000 | -0.742 | -0.880 |
H6 | 0.000 | 0.000 | 2.193 |
H7 | 0.000 | 1.414 | -1.740 |
H8 | 0.000 | -1.414 | -1.740 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3825 | 1.3825 | 2.1187 | 2.1187 | 1.0892 | 3.1760 | 3.1760 | N2 | 1.3825 | 2.3473 | 1.3262 | 2.2895 | 2.1655 | 2.1270 | 3.3408 | N3 | 1.3825 | 2.3473 | 2.2895 | 1.3262 | 2.1655 | 3.3408 | 2.1270 | C4 | 2.1187 | 1.3262 | 2.2895 | 1.4839 | 3.1621 | 1.0908 | 2.3206 | C5 | 2.1187 | 2.2895 | 1.3262 | 1.4839 | 3.1621 | 2.3206 | 1.0908 | H6 | 1.0892 | 2.1655 | 2.1655 | 3.1621 | 3.1621 | 4.1796 | 4.1796 | H7 | 3.1760 | 2.1270 | 3.3408 | 1.0908 | 2.3206 | 4.1796 | 2.8273 | H8 | 3.1760 | 3.3408 | 2.1270 | 2.3206 | 1.0908 | 4.1796 | 2.8273 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 102.905 | C1 | N3 | C5 | 102.905 | |
N2 | C1 | N3 | 116.193 | N2 | C1 | H6 | 121.903 | |
N2 | C4 | C5 | 108.998 | N2 | C4 | H7 | 122.993 | |
N3 | C1 | H6 | 121.903 | N3 | C5 | C4 | 108.998 | |
N3 | C5 | H8 | 122.993 | C4 | C5 | H8 | 128.009 | |
C5 | C4 | H7 | 128.009 |