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 | -208.735826 |
Energy at 298.15K | -208.742237 |
HF Energy | -207.982272 |
Nuclear repulsion energy | 121.971984 |
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' | 3864 | 3660 | 57.61 | |||
2 | A' | 3599 | 3409 | 4.17 | |||
3 | A' | 3214 | 3045 | 8.37 | |||
4 | A' | 3110 | 2946 | 3.58 | |||
5 | A' | 1816 | 1721 | 199.01 | |||
6 | A' | 1522 | 1441 | 24.17 | |||
7 | A' | 1490 | 1411 | 63.80 | |||
8 | A' | 1423 | 1348 | 0.78 | |||
9 | A' | 1305 | 1236 | 98.98 | |||
10 | A' | 1141 | 1081 | 178.96 | |||
11 | A' | 1040 | 985 | 26.96 | |||
12 | A' | 895 | 847 | 0.75 | |||
13 | A' | 560 | 530 | 40.28 | |||
14 | A' | 426 | 404 | 1.62 | |||
15 | A" | 3189 | 3020 | 3.90 | |||
16 | A" | 1505 | 1426 | 6.55 | |||
17 | A" | 1091 | 1033 | 8.74 | |||
18 | A" | 886 | 839 | 25.84 | |||
19 | A" | 632 | 598 | 115.85 | |||
20 | A" | 528 | 500 | 26.01 | |||
21 | A" | 136 | 129 | 0.61 |
A | B | C |
---|---|---|
0.36379 | 0.31212 | 0.17338 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.136 | 0.000 |
C2 | 0.901 | -1.067 | 0.000 |
N3 | 0.303 | 1.364 | 0.000 |
O4 | -1.297 | -0.237 | 0.000 |
H5 | 1.950 | -0.772 | 0.000 |
H6 | 0.696 | -1.679 | 0.880 |
H7 | 0.696 | -1.679 | -0.880 |
H8 | 1.310 | 1.483 | 0.000 |
H9 | -1.804 | 0.581 | 0.000 |
C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5027 | 1.2655 | 1.3494 | 2.1507 | 2.1332 | 2.1332 | 1.8794 | 1.8584 | C2 | 1.5027 | 2.5037 | 2.3495 | 1.0887 | 1.0915 | 1.0915 | 2.5823 | 3.1677 | N3 | 1.2655 | 2.5037 | 2.2636 | 2.6978 | 3.1921 | 3.1921 | 1.0143 | 2.2480 | O4 | 1.3494 | 2.3495 | 2.2636 | 3.2902 | 2.6122 | 2.6122 | 3.1234 | 0.9627 | H5 | 2.1507 | 1.0887 | 2.6978 | 3.2902 | 1.7797 | 1.7797 | 2.3445 | 3.9903 | H6 | 2.1332 | 1.0915 | 3.1921 | 2.6122 | 1.7797 | 1.7603 | 3.3389 | 3.4830 | H7 | 2.1332 | 1.0915 | 3.1921 | 2.6122 | 1.7797 | 1.7603 | 3.3389 | 3.4830 | H8 | 1.8794 | 2.5823 | 1.0143 | 3.1234 | 2.3445 | 3.3389 | 3.3389 | 3.2424 | H9 | 1.8584 | 3.1677 | 2.2480 | 0.9627 | 3.9903 | 3.4830 | 3.4830 | 3.2424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 111.179 | C1 | C2 | H6 | 109.618 | |
C1 | C2 | H7 | 109.618 | C1 | N3 | H8 | 110.560 | |
C1 | O4 | H9 | 105.763 | C2 | C1 | N3 | 129.302 | |
C2 | C1 | O4 | 110.815 | N3 | C1 | O4 | 119.883 | |
H5 | C2 | H6 | 109.431 | H5 | C2 | H7 | 109.431 | |
H6 | C2 | H7 | 107.486 |