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 | -505.686155 |
Energy at 298.15K | -505.693540 |
HF Energy | -505.223313 |
Nuclear repulsion energy | 446.315082 |
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' | 3677 | 3677 | 0.00 | |||
2 | A1' | 1869 | 1869 | 0.00 | |||
3 | A1' | 996 | 996 | 0.00 | |||
4 | A1' | 670 | 670 | 0.00 | |||
5 | A2' | 1385 | 1385 | 0.00 | |||
6 | A2' | 1236 | 1236 | 0.00 | |||
7 | A2' | 625 | 625 | 0.00 | |||
8 | A2" | 725 | 725 | 78.31 | |||
9 | A2" | 669 | 669 | 330.87 | |||
10 | A2" | 122 | 122 | 0.53 | |||
11 | E' | 3675 | 3675 | 163.17 | |||
11 | E' | 3675 | 3675 | 163.15 | |||
12 | E' | 1856 | 1856 | 865.23 | |||
12 | E' | 1856 | 1856 | 865.17 | |||
13 | E' | 1480 | 1480 | 331.86 | |||
13 | E' | 1480 | 1480 | 331.77 | |||
14 | E' | 1412 | 1412 | 55.29 | |||
14 | E' | 1412 | 1412 | 55.35 | |||
15 | E' | 1036 | 1036 | 11.47 | |||
15 | E' | 1036 | 1036 | 11.47 | |||
16 | E' | 518 | 518 | 24.01 | |||
16 | E' | 518 | 518 | 24.01 | |||
17 | E' | 389 | 389 | 24.53 | |||
17 | E' | 389 | 389 | 24.53 | |||
18 | E" | 737 | 737 | 0.00 | |||
18 | E" | 737 | 737 | 0.00 | |||
19 | E" | 600 | 600 | 0.00 | |||
19 | E" | 600 | 600 | 0.00 | |||
20 | E" | 149 | 149 | 0.00 | |||
20 | E" | 149 | 149 | 0.00 |
A | B | C |
---|---|---|
0.06699 | 0.06699 | 0.03349 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.244 | 0.718 | 0.000 |
C2 | -1.244 | 0.718 | 0.000 |
C3 | 0.000 | -1.437 | 0.000 |
N4 | 0.000 | 1.338 | 0.000 |
N5 | -1.159 | -0.669 | 0.000 |
N6 | 1.159 | -0.669 | 0.000 |
O7 | 2.296 | 1.325 | 0.000 |
O8 | -2.296 | 1.325 | 0.000 |
O9 | 0.000 | -2.651 | 0.000 |
H10 | 0.000 | 2.348 | 0.000 |
H11 | -2.033 | -1.174 | 0.000 |
H12 | 2.033 | -1.174 | 0.000 |
C1 | C2 | C3 | N4 | N5 | N6 | O7 | O8 | O9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.4883 | 2.4883 | 1.3899 | 2.7745 | 1.3899 | 1.2141 | 3.5914 | 3.5914 | 2.0501 | 3.7843 | 2.0501 | C2 | 2.4883 | 2.4883 | 1.3899 | 1.3899 | 2.7745 | 3.5914 | 1.2141 | 3.5914 | 2.0501 | 2.0501 | 3.7843 | C3 | 2.4883 | 2.4883 | 2.7745 | 1.3899 | 1.3899 | 3.5914 | 3.5914 | 1.2141 | 3.7843 | 2.0501 | 2.0501 | N4 | 1.3899 | 1.3899 | 2.7745 | 2.3173 | 2.3173 | 2.2956 | 2.2956 | 3.9886 | 1.0098 | 3.2315 | 3.2315 | N5 | 2.7745 | 1.3899 | 1.3899 | 2.3173 | 2.3173 | 3.9886 | 2.2956 | 2.2956 | 3.2315 | 1.0098 | 3.2315 | N6 | 1.3899 | 2.7745 | 1.3899 | 2.3173 | 2.3173 | 2.2956 | 3.9886 | 2.2956 | 3.2315 | 3.2315 | 1.0098 | O7 | 1.2141 | 3.5914 | 3.5914 | 2.2956 | 3.9886 | 2.2956 | 4.5912 | 4.5912 | 2.5130 | 4.9984 | 2.5130 | O8 | 3.5914 | 1.2141 | 3.5914 | 2.2956 | 2.2956 | 3.9886 | 4.5912 | 4.5912 | 2.5130 | 2.5130 | 4.9984 | O9 | 3.5914 | 3.5914 | 1.2141 | 3.9886 | 2.2956 | 2.2956 | 4.5912 | 4.5912 | 4.9984 | 2.5130 | 2.5130 | H10 | 2.0501 | 2.0501 | 3.7843 | 1.0098 | 3.2315 | 3.2315 | 2.5130 | 2.5130 | 4.9984 | 4.0663 | 4.0663 | H11 | 3.7843 | 2.0501 | 2.0501 | 3.2315 | 1.0098 | 3.2315 | 4.9984 | 2.5130 | 2.5130 | 4.0663 | 4.0663 | H12 | 2.0501 | 3.7843 | 2.0501 | 3.2315 | 3.2315 | 1.0098 | 2.5130 | 4.9984 | 2.5130 | 4.0663 | 4.0663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N4 | C2 | 127.054 | C1 | N4 | H10 | 116.473 | |
C1 | N6 | C3 | 127.054 | C1 | N6 | H12 | 116.473 | |
C2 | N4 | H10 | 116.473 | C2 | N5 | C3 | 127.054 | |
C2 | N5 | H11 | 116.473 | C3 | N5 | H11 | 116.473 | |
C3 | N6 | H12 | 116.473 | N4 | C1 | N6 | 112.946 | |
N4 | C1 | O7 | 123.527 | N4 | C2 | N5 | 112.946 | |
N4 | C2 | O8 | 123.527 | N5 | C2 | O8 | 123.527 | |
N5 | C3 | N6 | 112.946 | N5 | C3 | O9 | 123.527 | |
N6 | C1 | O7 | 123.527 | N6 | C3 | O9 | 123.527 |