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 | C3 | 1A |
hartrees | |
---|---|
Energy at 0K | -206.441514 |
Energy at 298.15K | |
HF Energy | -206.189276 |
Nuclear repulsion energy | 137.764597 |
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 | 3575 | 3575 | 0.12 | |||
2 | A | 3484 | 3484 | 5.05 | |||
3 | A | 3073 | 3073 | 35.50 | |||
4 | A | 1653 | 1653 | 54.38 | |||
5 | A | 1371 | 1371 | 1.33 | |||
6 | A | 946 | 946 | 16.94 | |||
7 | A | 876 | 876 | 0.07 | |||
8 | A | 560 | 560 | 19.16 | |||
9 | A | 322 | 322 | 63.03 | |||
10 | E | 3575 | 3575 | 0.28 | |||
10 | E | 3575 | 3575 | 0.28 | |||
11 | E | 3487 | 3487 | 0.24 | |||
11 | E | 3487 | 3487 | 0.24 | |||
12 | E | 1663 | 1663 | 26.64 | |||
12 | E | 1663 | 1663 | 26.64 | |||
13 | E | 1433 | 1433 | 21.50 | |||
13 | E | 1433 | 1433 | 21.50 | |||
14 | E | 1235 | 1235 | 52.46 | |||
14 | E | 1235 | 1235 | 52.46 | |||
15 | E | 1056 | 1056 | 50.81 | |||
15 | E | 1056 | 1056 | 50.80 | |||
16 | E | 913 | 913 | 226.38 | |||
16 | E | 913 | 913 | 226.38 | |||
17 | E | 444 | 444 | 38.88 | |||
17 | E | 444 | 444 | 38.88 | |||
18 | E | 285 | 285 | 21.77 | |||
18 | E | 285 | 285 | 21.77 |
A | B | C |
---|---|---|
0.29175 | 0.29175 | 0.16767 |
Point Group is C3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.370 |
H2 | 0.000 | 0.000 | 1.463 |
N3 | 0.000 | 1.396 | -0.054 |
N4 | 1.209 | -0.698 | -0.054 |
N5 | -1.209 | -0.698 | -0.054 |
H6 | 0.879 | 1.825 | 0.221 |
H7 | 1.141 | -1.674 | 0.221 |
H8 | -2.020 | -0.151 | 0.221 |
H9 | -0.039 | 1.437 | -1.070 |
H10 | 1.264 | -0.685 | -1.070 |
H11 | -1.225 | -0.752 | -1.070 |
C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0936 | 1.4591 | 1.4591 | 1.4591 | 2.0308 | 2.0308 | 2.0308 | 2.0347 | 2.0347 | 2.0347 | H2 | 1.0936 | 2.0621 | 2.0621 | 2.0621 | 2.3759 | 2.3759 | 2.3759 | 2.9128 | 2.9128 | 2.9128 | N3 | 1.4591 | 2.0621 | 2.4182 | 2.4182 | 1.0159 | 3.2863 | 2.5591 | 1.0171 | 2.6384 | 2.6737 | N4 | 1.4591 | 2.0621 | 2.4182 | 2.4182 | 2.5591 | 1.0159 | 3.2863 | 2.6737 | 1.0171 | 2.6384 | N5 | 1.4591 | 2.0621 | 2.4182 | 2.4182 | 3.2863 | 2.5591 | 1.0159 | 2.6384 | 2.6737 | 1.0171 | H6 | 2.0308 | 2.3759 | 1.0159 | 2.5591 | 3.2863 | 3.5080 | 3.5080 | 1.6305 | 2.8484 | 3.5687 | H7 | 2.0308 | 2.3759 | 3.2863 | 1.0159 | 2.5591 | 3.5080 | 3.5080 | 3.5687 | 1.6305 | 2.8484 | H8 | 2.0308 | 2.3759 | 2.5591 | 3.2863 | 1.0159 | 3.5080 | 3.5080 | 2.8484 | 3.5687 | 1.6305 | H9 | 2.0347 | 2.9128 | 1.0171 | 2.6737 | 2.6384 | 1.6305 | 3.5687 | 2.8484 | 2.4906 | 2.4906 | H10 | 2.0347 | 2.9128 | 2.6384 | 1.0171 | 2.6737 | 2.8484 | 1.6305 | 3.5687 | 2.4906 | 2.4906 | H11 | 2.0347 | 2.9128 | 2.6737 | 2.6384 | 1.0171 | 3.5687 | 2.8484 | 1.6305 | 2.4906 | 2.4906 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 108.954 | C1 | N3 | H9 | 109.205 | |
C1 | N4 | H7 | 108.954 | C1 | N4 | H10 | 109.204 | |
C1 | N5 | H8 | 108.954 | C1 | N5 | H11 | 109.205 | |
H2 | C1 | N3 | 106.892 | H2 | C1 | N4 | 106.892 | |
H2 | C1 | N5 | 106.892 | N3 | C1 | N4 | 111.922 | |
N3 | C1 | N5 | 111.922 | N4 | C1 | N5 | 111.922 | |
H6 | N3 | H9 | 106.650 | H7 | N4 | H10 | 106.650 | |
H8 | N5 | H11 | 106.650 |