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 | -224.920373 |
Energy at 298.15K | -224.924679 |
HF Energy | -224.200891 |
Nuclear repulsion energy | 153.126359 |
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 | 3262 | 3115 | ||||
2 | A1 | 3249 | 3102 | ||||
3 | A1 | 1493 | 1426 | ||||
4 | A1 | 1381 | 1319 | ||||
5 | A1 | 1193 | 1139 | ||||
6 | A1 | 1052 | 1005 | ||||
7 | A1 | 931 | 889 | ||||
8 | A2 | 946 | 903 | ||||
9 | A2 | 591 | 565 | ||||
10 | B1 | 911 | 870 | ||||
11 | B1 | 847 | 808 | ||||
12 | B1 | 535 | 511 | ||||
13 | B2 | 3239 | 3092 | ||||
14 | B2 | 1635 | 1561 | ||||
15 | B2 | 1316 | 1257 | ||||
16 | B2 | 1218 | 1163 | ||||
17 | B2 | 988 | 943 | ||||
18 | B2 | 436 | 417 |
A | B | C |
---|---|---|
0.35716 | 0.30614 | 0.16484 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.092 |
N2 | 0.000 | 1.172 | 0.371 |
N3 | 0.000 | -1.172 | 0.371 |
C4 | 0.000 | 0.727 | -0.871 |
C5 | 0.000 | -0.727 | -0.871 |
H6 | 0.000 | 0.000 | 2.180 |
H7 | 0.000 | 1.393 | -1.732 |
H8 | 0.000 | -1.393 | -1.732 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3762 | 1.3762 | 2.0938 | 2.0938 | 1.0876 | 3.1491 | 3.1491 | N2 | 1.3762 | 2.3441 | 1.3195 | 2.2692 | 2.1554 | 2.1145 | 3.3170 | N3 | 1.3762 | 2.3441 | 2.2692 | 1.3195 | 2.1554 | 3.3170 | 2.1145 | C4 | 2.0938 | 1.3195 | 2.2692 | 1.4538 | 3.1366 | 1.0884 | 2.2881 | C5 | 2.0938 | 2.2692 | 1.3195 | 1.4538 | 3.1366 | 2.2881 | 1.0884 | H6 | 1.0876 | 2.1554 | 2.1554 | 3.1366 | 3.1366 | 4.1525 | 4.1525 | H7 | 3.1491 | 2.1145 | 3.3170 | 1.0884 | 2.2881 | 4.1525 | 2.7863 | H8 | 3.1491 | 3.3170 | 2.1145 | 2.2881 | 1.0884 | 4.1525 | 2.7863 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 101.897 | C1 | N3 | C5 | 101.897 | |
N2 | C1 | N3 | 116.779 | N2 | C1 | H6 | 121.611 | |
N2 | C4 | C5 | 109.714 | N2 | C4 | H7 | 122.542 | |
N3 | C1 | H6 | 121.611 | N3 | C5 | C4 | 109.714 | |
N3 | C5 | H8 | 122.542 | C4 | C5 | H8 | 127.744 | |
C5 | C4 | H7 | 127.744 |