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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -225.573792 |
Energy at 298.15K | -225.579751 |
HF Energy | -224.836054 |
Nuclear repulsion energy | 160.162879 |
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 | 3241 | 3080 | 16.85 | |||
2 | A1 | 3100 | 2946 | 0.68 | |||
3 | A1 | 1505 | 1431 | 8.88 | |||
4 | A1 | 1432 | 1361 | 16.44 | |||
5 | A1 | 1352 | 1285 | 12.17 | |||
6 | A1 | 1012 | 962 | 0.94 | |||
7 | A1 | 997 | 947 | 1.66 | |||
8 | A1 | 842 | 801 | 5.50 | |||
9 | A2 | 1194 | 1135 | 0.00 | |||
10 | A2 | 947 | 900 | 0.00 | |||
11 | A2 | 569 | 541 | 0.00 | |||
12 | B1 | 3154 | 2997 | 0.89 | |||
13 | B1 | 1024 | 973 | 29.31 | |||
14 | B1 | 826 | 785 | 3.49 | |||
15 | B1 | 382 | 363 | 30.26 | |||
16 | B2 | 3228 | 3068 | 7.67 | |||
17 | B2 | 1602 | 1522 | 0.00 | |||
18 | B2 | 1298 | 1233 | 0.52 | |||
19 | B2 | 1278 | 1214 | 0.01 | |||
20 | B2 | 994 | 945 | 64.16 | |||
21 | B2 | 906 | 861 | 12.59 |
A | B | C |
---|---|---|
0.32393 | 0.28694 | 0.15663 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.149 |
N2 | 0.000 | 1.091 | 0.286 |
N3 | 0.000 | -1.091 | 0.286 |
C4 | 0.000 | 0.746 | -0.916 |
C5 | 0.000 | -0.746 | -0.916 |
H6 | -0.888 | 0.000 | 1.775 |
H7 | 0.888 | 0.000 | 1.775 |
H8 | 0.000 | 1.456 | -1.726 |
H9 | 0.000 | -1.456 | -1.726 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3912 | 1.3912 | 2.1962 | 2.1962 | 1.0866 | 1.0866 | 3.2230 | 3.2230 | N2 | 1.3912 | 2.1820 | 1.2507 | 2.1957 | 2.0486 | 2.0486 | 2.0451 | 3.2458 | N3 | 1.3912 | 2.1820 | 2.1957 | 1.2507 | 2.0486 | 2.0486 | 3.2458 | 2.0451 | C4 | 2.1962 | 1.2507 | 2.1957 | 1.4926 | 2.9307 | 2.9307 | 1.0768 | 2.3463 | C5 | 2.1962 | 2.1957 | 1.2507 | 1.4926 | 2.9307 | 2.9307 | 2.3463 | 1.0768 | H6 | 1.0866 | 2.0486 | 2.0486 | 2.9307 | 2.9307 | 1.7767 | 3.8945 | 3.8945 | H7 | 1.0866 | 2.0486 | 2.0486 | 2.9307 | 2.9307 | 1.7767 | 3.8945 | 3.8945 | H8 | 3.2230 | 2.0451 | 3.2458 | 1.0768 | 2.3463 | 3.8945 | 3.8945 | 2.9116 | H9 | 3.2230 | 3.2458 | 2.0451 | 2.3463 | 1.0768 | 3.8945 | 3.8945 | 2.9116 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 112.352 | C1 | N3 | C5 | 112.352 | |
N2 | C1 | N3 | 103.297 | N2 | C1 | H6 | 110.936 | |
N2 | C1 | H7 | 110.936 | N2 | C4 | C5 | 106.000 | |
N2 | C4 | H8 | 122.785 | N3 | C1 | H6 | 110.936 | |
N3 | C1 | H7 | 110.936 | N3 | C5 | C4 | 106.000 | |
N3 | C5 | H9 | 122.785 | C4 | C5 | H9 | 131.215 | |
C5 | C4 | H8 | 131.215 | H6 | C1 | H7 | 109.678 |