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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -505.724307 |
Energy at 298.15K | -505.731846 |
HF Energy | -505.724307 |
Nuclear repulsion energy | 449.120391 |
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' | 3682 | 3529 | 0.00 | |||
2 | A1' | 1898 | 1819 | 0.00 | |||
3 | A1' | 1004 | 962 | 0.00 | |||
4 | A1' | 679 | 651 | 0.00 | |||
5 | A2' | 1407 | 1349 | 0.00 | |||
6 | A2' | 1248 | 1196 | 0.00 | |||
7 | A2' | 637 | 611 | 0.00 | |||
8 | A2" | 782 | 750 | 138.62 | |||
9 | A2" | 682 | 654 | 265.84 | |||
10 | A2" | 133 | 128 | 1.69 | |||
11 | E' | 3680 | 3527 | 138.53 | |||
11 | E' | 3680 | 3527 | 138.53 | |||
12 | E' | 1880 | 1802 | 1004.94 | |||
12 | E' | 1880 | 1802 | 1004.85 | |||
13 | E' | 1499 | 1436 | 310.80 | |||
13 | E' | 1499 | 1436 | 310.78 | |||
14 | E' | 1432 | 1373 | 91.93 | |||
14 | E' | 1432 | 1373 | 91.95 | |||
15 | E' | 1050 | 1006 | 10.89 | |||
15 | E' | 1050 | 1006 | 10.89 | |||
16 | E' | 523 | 501 | 25.55 | |||
16 | E' | 523 | 501 | 25.55 | |||
17 | E' | 397 | 381 | 25.78 | |||
17 | E' | 397 | 381 | 25.78 | |||
18 | E" | 770 | 738 | 0.00 | |||
18 | E" | 770 | 738 | 0.00 | |||
19 | E" | 614 | 588 | 0.00 | |||
19 | E" | 614 | 588 | 0.00 | |||
20 | E" | 151 | 145 | 0.00 | |||
20 | E" | 151 | 145 | 0.00 |
A | B | C |
---|---|---|
0.06786 | 0.06786 | 0.03393 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.238 | 0.715 | 0.000 |
C2 | -1.238 | 0.715 | 0.000 |
C3 | 0.000 | -1.430 | 0.000 |
N4 | 0.000 | 1.332 | 0.000 |
N5 | -1.154 | -0.666 | 0.000 |
N6 | 1.154 | -0.666 | 0.000 |
O7 | 2.279 | 1.316 | 0.000 |
O8 | -2.279 | 1.316 | 0.000 |
O9 | 0.000 | -2.631 | 0.000 |
H10 | 0.000 | 2.340 | 0.000 |
H11 | -2.027 | -1.170 | 0.000 |
H12 | 2.027 | -1.170 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4762 | 2.4762 | 1.3835 | 2.7618 | 1.3835 | 1.2014 | 3.5676 | 3.5676 | 2.0432 | 3.7699 | 2.0432 | C2 | 2.4762 | 2.4762 | 1.3835 | 1.3835 | 2.7618 | 3.5676 | 1.2014 | 3.5676 | 2.0432 | 2.0432 | 3.7699 | C3 | 2.4762 | 2.4762 | 2.7618 | 1.3835 | 1.3835 | 3.5676 | 3.5676 | 1.2014 | 3.7699 | 2.0432 | 2.0432 | N4 | 1.3835 | 1.3835 | 2.7618 | 2.3074 | 2.3074 | 2.2786 | 2.2786 | 3.9632 | 1.0080 | 3.2200 | 3.2200 | N5 | 2.7618 | 1.3835 | 1.3835 | 2.3074 | 2.3074 | 3.9632 | 2.2786 | 2.2786 | 3.2200 | 1.0080 | 3.2200 | N6 | 1.3835 | 2.7618 | 1.3835 | 2.3074 | 2.3074 | 2.2786 | 3.9632 | 2.2786 | 3.2200 | 3.2200 | 1.0080 | O7 | 1.2014 | 3.5676 | 3.5676 | 2.2786 | 3.9632 | 2.2786 | 4.5571 | 4.5571 | 2.4983 | 4.9712 | 2.4983 | O8 | 3.5676 | 1.2014 | 3.5676 | 2.2786 | 2.2786 | 3.9632 | 4.5571 | 4.5571 | 2.4983 | 2.4983 | 4.9712 | O9 | 3.5676 | 3.5676 | 1.2014 | 3.9632 | 2.2786 | 2.2786 | 4.5571 | 4.5571 | 4.9712 | 2.4983 | 2.4983 | H10 | 2.0432 | 2.0432 | 3.7699 | 1.0080 | 3.2200 | 3.2200 | 2.4983 | 2.4983 | 4.9712 | 4.0533 | 4.0533 | H11 | 3.7699 | 2.0432 | 2.0432 | 3.2200 | 1.0080 | 3.2200 | 4.9712 | 2.4983 | 2.4983 | 4.0533 | 4.0533 | H12 | 2.0432 | 3.7699 | 2.0432 | 3.2200 | 3.2200 | 1.0080 | 2.4983 | 4.9712 | 2.4983 | 4.0533 | 4.0533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 126.999 | C1 | N4 | H10 | 116.501 | |
C1 | N6 | C3 | 126.999 | C1 | N6 | H12 | 116.501 | |
C2 | N4 | H10 | 116.501 | C2 | N5 | C3 | 126.999 | |
C2 | N5 | H11 | 116.501 | C3 | N5 | H11 | 116.501 | |
C3 | N6 | H12 | 116.501 | N4 | C1 | N6 | 113.001 | |
N4 | C1 | O7 | 123.499 | N4 | C2 | N5 | 113.001 | |
N4 | C2 | O8 | 123.499 | N5 | C2 | O8 | 123.499 | |
N5 | C3 | N6 | 113.001 | N5 | C3 | O9 | 123.499 | |
N6 | C1 | O7 | 123.499 | N6 | C3 | O9 | 123.499 |