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 | -154.391192 |
Energy at 298.15K | |
HF Energy | -153.986964 |
Nuclear repulsion energy | 106.560939 |
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' | 3282 | 3154 | 0.07 | |||
2 | A' | 3095 | 2974 | 28.71 | |||
3 | A' | 3093 | 2972 | 20.13 | |||
4 | A' | 3021 | 2903 | 18.02 | |||
5 | A' | 1791 | 1721 | 8.51 | |||
6 | A' | 1574 | 1513 | 4.30 | |||
7 | A' | 1567 | 1506 | 7.38 | |||
8 | A' | 1475 | 1417 | 0.72 | |||
9 | A' | 1192 | 1146 | 5.63 | |||
10 | A' | 1122 | 1078 | 1.31 | |||
11 | A' | 1092 | 1050 | 51.02 | |||
12 | A' | 963 | 925 | 1.32 | |||
13 | A' | 909 | 873 | 4.97 | |||
14 | A' | 612 | 588 | 0.07 | |||
15 | A' | 326 | 314 | 1.64 | |||
16 | A" | 3174 | 3050 | 36.78 | |||
17 | A" | 3074 | 2955 | 14.46 | |||
18 | A" | 1562 | 1501 | 6.92 | |||
19 | A" | 1134 | 1090 | 0.17 | |||
20 | A" | 1081 | 1039 | 2.12 | |||
21 | A" | 1025 | 985 | 1.84 | |||
22 | A" | 732 | 704 | 37.82 | |||
23 | A" | 295 | 283 | 13.04 | |||
24 | A" | 132 | 127 | 0.32 |
A | B | C |
---|---|---|
0.66447 | 0.20561 | 0.16733 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.179 | 0.000 |
C2 | -0.118 | -1.370 | 0.000 |
C3 | 1.146 | -0.461 | 0.000 |
C4 | -0.775 | 1.458 | 0.000 |
H5 | -0.403 | -1.878 | 0.921 |
H6 | -0.403 | -1.878 | -0.921 |
H7 | 2.222 | -0.433 | 0.000 |
H8 | -0.094 | 2.321 | 0.000 |
H9 | -1.420 | 1.514 | -0.890 |
H10 | -1.420 | 1.514 | 0.890 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5534 | 1.3127 | 1.4953 | 2.2895 | 2.2895 | 2.3051 | 2.1439 | 2.1424 | 2.1424 | C2 | 1.5534 | 1.5565 | 2.9030 | 1.0900 | 1.0900 | 2.5209 | 3.6908 | 3.2867 | 3.2867 | C3 | 1.3127 | 1.5565 | 2.7152 | 2.2920 | 2.2920 | 1.0769 | 3.0461 | 3.3582 | 3.3582 | C4 | 1.4953 | 2.9030 | 2.7152 | 3.4805 | 3.4805 | 3.5438 | 1.0991 | 1.1007 | 1.1007 | H5 | 2.2895 | 1.0900 | 2.2920 | 3.4805 | 1.8429 | 3.1349 | 4.3096 | 3.9772 | 3.5409 | H6 | 2.2895 | 1.0900 | 2.2920 | 3.4805 | 1.8429 | 3.1349 | 4.3096 | 3.5409 | 3.9772 | H7 | 2.3051 | 2.5209 | 1.0769 | 3.5438 | 3.1349 | 3.1349 | 3.5986 | 4.2249 | 4.2249 | H8 | 2.1439 | 3.6908 | 3.0461 | 1.0991 | 4.3096 | 4.3096 | 3.5986 | 1.7893 | 1.7893 | H9 | 2.1424 | 3.2867 | 3.3582 | 1.1007 | 3.9772 | 3.5409 | 4.2249 | 1.7893 | 1.7798 | H10 | 2.1424 | 3.2867 | 3.3582 | 1.1007 | 3.5409 | 3.9772 | 4.2249 | 1.7893 | 1.7798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C3 | 49.933 | H1 | C2 | C6 | 118.979 | |
C2 | C3 | C6 | 24.591 | C2 | C3 | C10 | 73.907 | |
C2 | C6 | C3 | 36.458 | C2 | C6 | H4 | 50.024 | |
C2 | C6 | H5 | 32.289 | C3 | C2 | C6 | 118.951 | |
C3 | C6 | H4 | 51.212 | C3 | C6 | H5 | 66.295 | |
C3 | C10 | H7 | 9.734 | C3 | C10 | H8 | 64.359 | |
C3 | C10 | H9 | 74.633 | H4 | C6 | H5 | 74.648 | |
C6 | C3 | C10 | 87.347 | H7 | C10 | H8 | 57.601 | |
H7 | C10 | H9 | 77.841 | H8 | C10 | H9 | 60.176 |