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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -154.358016 |
Energy at 298.15K | |
HF Energy | -153.987660 |
Nuclear repulsion energy | 106.855391 |
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' | 3330 | 3157 | 0.04 | 94.11 | 0.28 | 0.44 |
2 | A' | 3156 | 2992 | 12.16 | 69.78 | 0.74 | 0.85 |
3 | A' | 3150 | 2986 | 34.16 | 95.56 | 0.14 | 0.24 |
4 | A' | 3076 | 2916 | 14.89 | 119.43 | 0.00 | 0.01 |
5 | A' | 1785 | 1692 | 8.01 | 10.36 | 0.19 | 0.32 |
6 | A' | 1601 | 1518 | 5.51 | 14.42 | 0.47 | 0.64 |
7 | A' | 1590 | 1507 | 8.19 | 27.25 | 0.72 | 0.84 |
8 | A' | 1491 | 1414 | 0.80 | 15.16 | 0.59 | 0.74 |
9 | A' | 1205 | 1142 | 6.07 | 1.17 | 0.24 | 0.38 |
10 | A' | 1132 | 1073 | 1.34 | 1.12 | 0.18 | 0.30 |
11 | A' | 1100 | 1042 | 52.50 | 0.77 | 0.66 | 0.79 |
12 | A' | 973 | 922 | 2.36 | 7.88 | 0.75 | 0.86 |
13 | A' | 921 | 873 | 3.94 | 12.43 | 0.30 | 0.47 |
14 | A' | 615 | 583 | 0.04 | 14.10 | 0.63 | 0.77 |
15 | A' | 333 | 316 | 1.74 | 2.05 | 0.70 | 0.82 |
16 | A" | 3236 | 3068 | 36.74 | 68.02 | 0.75 | 0.86 |
17 | A" | 3139 | 2975 | 11.60 | 69.87 | 0.75 | 0.86 |
18 | A" | 1584 | 1501 | 7.44 | 22.54 | 0.75 | 0.86 |
19 | A" | 1153 | 1093 | 0.17 | 1.97 | 0.75 | 0.86 |
20 | A" | 1096 | 1039 | 2.17 | 3.69 | 0.75 | 0.86 |
21 | A" | 1038 | 984 | 2.29 | 16.68 | 0.75 | 0.86 |
22 | A" | 731 | 693 | 38.62 | 1.01 | 0.75 | 0.86 |
23 | A" | 295 | 279 | 14.45 | 1.30 | 0.75 | 0.86 |
24 | A" | 137 | 130 | 0.41 | 0.34 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.66752 | 0.20693 | 0.16832 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.180 | 0.000 |
C2 | -0.128 | -1.364 | 0.000 |
C3 | 1.141 | -0.469 | 0.000 |
C4 | -0.762 | 1.458 | 0.000 |
H5 | -0.416 | -1.867 | 0.919 |
H6 | -0.416 | -1.867 | -0.919 |
H7 | 2.215 | -0.450 | 0.000 |
H8 | -0.078 | 2.313 | 0.000 |
H9 | -1.405 | 1.519 | -0.886 |
H10 | -1.405 | 1.519 | 0.886 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5494 | 1.3131 | 1.4880 | 2.2818 | 2.2818 | 2.3027 | 2.1344 | 2.1340 | 2.1340 | C2 | 1.5494 | 1.5534 | 2.8923 | 1.0859 | 1.0859 | 2.5148 | 3.6773 | 3.2756 | 3.2756 | C3 | 1.3131 | 1.5534 | 2.7088 | 2.2851 | 2.2851 | 1.0735 | 3.0376 | 3.3503 | 3.3503 | C4 | 1.4880 | 2.8923 | 2.7088 | 3.4667 | 3.4667 | 3.5362 | 1.0951 | 1.0966 | 1.0966 | H5 | 2.2818 | 1.0859 | 2.2851 | 3.4667 | 1.8372 | 3.1254 | 4.2929 | 3.9627 | 3.5280 | H6 | 2.2818 | 1.0859 | 2.2851 | 3.4667 | 1.8372 | 3.1254 | 4.2929 | 3.5280 | 3.9627 | H7 | 2.3027 | 2.5148 | 1.0735 | 3.5362 | 3.1254 | 3.1254 | 3.5908 | 4.2155 | 4.2155 | H8 | 2.1344 | 3.6773 | 3.0376 | 1.0951 | 4.2929 | 4.2929 | 3.5908 | 1.7824 | 1.7824 | H9 | 2.1340 | 3.2756 | 3.3503 | 1.0966 | 3.9627 | 3.5280 | 4.2155 | 1.7824 | 1.7723 | H10 | 2.1340 | 3.2756 | 3.3503 | 1.0966 | 3.5280 | 3.9627 | 4.2155 | 1.7824 | 1.7723 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C3 | 50.073 | H1 | C2 | C6 | 118.908 | |
C2 | C3 | C6 | 24.588 | C2 | C3 | C10 | 73.775 | |
C2 | C6 | C3 | 36.528 | C2 | C6 | H4 | 50.073 | |
C2 | C6 | H5 | 32.231 | C3 | C2 | C6 | 118.884 | |
C3 | C6 | H4 | 51.317 | C3 | C6 | H5 | 66.298 | |
C3 | C10 | H7 | 9.701 | C3 | C10 | H8 | 64.326 | |
C3 | C10 | H9 | 74.663 | H4 | C6 | H5 | 74.635 | |
C6 | C3 | C10 | 87.216 | H7 | C10 | H8 | 57.595 | |
H7 | C10 | H9 | 77.865 | H8 | C10 | H9 | 60.186 |