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 | -224.956186 |
Energy at 298.15K | |
HF Energy | -224.250892 |
Nuclear repulsion energy | 154.110966 |
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 | 3285 | 3121 | 0.28 | |||
2 | A1 | 3274 | 3111 | 23.50 | |||
3 | A1 | 1497 | 1423 | 68.16 | |||
4 | A1 | 1395 | 1325 | 66.36 | |||
5 | A1 | 1221 | 1160 | 60.36 | |||
6 | A1 | 1065 | 1012 | 17.25 | |||
7 | A1 | 939 | 892 | 1.98 | |||
8 | A2 | 1012 | 962 | 0.00 | |||
9 | A2 | 606 | 576 | 0.00 | |||
10 | B1 | 963 | 915 | 2.77 | |||
11 | B1 | 891 | 847 | 13.39 | |||
12 | B1 | 526 | 500 | 41.24 | |||
13 | B2 | 3256 | 3094 | 0.03 | |||
14 | B2 | 1672 | 1589 | 66.34 | |||
15 | B2 | 1309 | 1244 | 0.33 | |||
16 | B2 | 1222 | 1161 | 38.08 | |||
17 | B2 | 994 | 944 | 44.74 | |||
18 | B2 | 310i | 295i | 0.37 |
A | B | C |
---|---|---|
0.36224 | 0.30986 | 0.16701 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.082 |
N2 | 0.000 | 1.166 | 0.370 |
N3 | 0.000 | -1.166 | 0.370 |
C4 | 0.000 | 0.721 | -0.865 |
C5 | 0.000 | -0.721 | -0.865 |
H6 | 0.000 | 0.000 | 2.165 |
H7 | 0.000 | 1.383 | -1.724 |
H8 | 0.000 | -1.383 | -1.724 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3665 | 1.3665 | 2.0766 | 2.0766 | 1.0832 | 3.1283 | 3.1283 | N2 | 1.3665 | 2.3319 | 1.3126 | 2.2550 | 2.1411 | 2.1044 | 3.2985 | N3 | 1.3665 | 2.3319 | 2.2550 | 1.3126 | 2.1411 | 3.2985 | 2.1044 | C4 | 2.0766 | 1.3126 | 2.2550 | 1.4418 | 3.1152 | 1.0842 | 2.2726 | C5 | 2.0766 | 2.2550 | 1.3126 | 1.4418 | 3.1152 | 2.2726 | 1.0842 | H6 | 1.0832 | 2.1411 | 2.1411 | 3.1152 | 3.1152 | 4.1277 | 4.1277 | H7 | 3.1283 | 2.1044 | 3.2985 | 1.0842 | 2.2726 | 4.1277 | 2.7667 | H8 | 3.1283 | 3.2985 | 2.1044 | 2.2726 | 1.0842 | 4.1277 | 2.7667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 101.614 | C1 | N3 | C5 | 101.614 | |
N2 | C1 | N3 | 117.134 | N2 | C1 | H6 | 121.433 | |
N2 | C4 | C5 | 109.819 | N2 | C4 | H7 | 122.520 | |
N3 | C1 | H6 | 121.433 | N3 | C5 | C4 | 109.819 | |
N3 | C5 | H8 | 122.520 | C4 | C5 | H8 | 127.661 | |
C5 | C4 | H7 | 127.661 |