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 | Cs | 1A' |
hartrees | |
---|---|
Energy at 0K | -205.995870 |
Energy at 298.15K | |
HF Energy | -205.625308 |
Nuclear repulsion energy | 103.062928 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3202 | 2980 | 16.01 | |||
2 | A' | 3117 | 2900 | 31.98 | |||
3 | A' | 2478 | 2306 | 983.19 | |||
4 | A' | 1611 | 1499 | 6.06 | |||
5 | A' | 1559 | 1451 | 37.86 | |||
6 | A' | 1514 | 1409 | 8.59 | |||
7 | A' | 1211 | 1127 | 13.38 | |||
8 | A' | 841 | 782 | 47.47 | |||
9 | A' | 584 | 543 | 38.50 | |||
10 | A' | 126 | 117 | 18.58 | |||
11 | A" | 3175 | 2954 | 20.12 | |||
12 | A" | 1620 | 1508 | 7.30 | |||
13 | A" | 1200 | 1116 | 0.18 | |||
14 | A" | 553 | 515 | 38.32 | |||
15 | A" | 46 | 43 | 6.77 |
A | B | C |
---|---|---|
3.63775 | 0.13661 | 0.13503 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.120 | 1.412 | 0.000 |
N2 | 0.000 | 0.491 | 0.000 |
C3 | -0.457 | -0.603 | 0.000 |
O4 | -1.023 | -1.656 | 0.000 |
H5 | 0.738 | 2.431 | 0.000 |
H6 | 1.735 | 1.263 | 0.890 |
H7 | 1.735 | 1.263 | -0.890 |
C1 | N2 | C3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4498 | 2.5582 | 3.7417 | 1.0887 | 1.0921 | 1.0921 | N2 | 1.4498 | 1.1851 | 2.3778 | 2.0762 | 2.0970 | 2.0970 | C3 | 2.5582 | 1.1851 | 1.1954 | 3.2609 | 3.0128 | 3.0128 | O4 | 3.7417 | 2.3778 | 1.1954 | 4.4503 | 4.1126 | 4.1126 | H5 | 1.0887 | 2.0762 | 3.2609 | 4.4503 | 1.7753 | 1.7753 | H6 | 1.0921 | 2.0970 | 3.0128 | 4.1126 | 1.7753 | 1.7798 | H7 | 1.0921 | 2.0970 | 3.0128 | 4.1126 | 1.7753 | 1.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 152.142 | N2 | C1 | H5 | 108.916 | |
N2 | C1 | H6 | 110.384 | N2 | C1 | H7 | 110.384 | |
N2 | C3 | O4 | 174.474 | H5 | C1 | H6 | 108.989 | |
H5 | C1 | H7 | 108.989 | H6 | C1 | H7 | 109.149 |