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 | -615.329306 |
Energy at 298.15K | -615.336606 |
HF Energy | -614.925342 |
Nuclear repulsion energy | 202.945431 |
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 | 3260 | 3119 | 21.60 | |||
2 | A | 3217 | 3078 | 10.01 | |||
3 | A | 3187 | 3049 | 3.84 | |||
4 | A | 3162 | 3026 | 11.89 | |||
5 | A | 3138 | 3003 | 19.13 | |||
6 | A | 3096 | 2962 | 10.88 | |||
7 | A | 3036 | 2905 | 16.47 | |||
8 | A | 1696 | 1623 | 2.84 | |||
9 | A | 1549 | 1482 | 4.08 | |||
10 | A | 1544 | 1477 | 8.59 | |||
11 | A | 1516 | 1450 | 2.91 | |||
12 | A | 1419 | 1358 | 4.09 | |||
13 | A | 1376 | 1316 | 37.46 | |||
14 | A | 1366 | 1307 | 5.96 | |||
15 | A | 1295 | 1239 | 0.58 | |||
16 | A | 1214 | 1162 | 0.17 | |||
17 | A | 1166 | 1116 | 2.05 | |||
18 | A | 1067 | 1021 | 3.31 | |||
19 | A | 1043 | 998 | 24.26 | |||
20 | A | 1025 | 981 | 4.64 | |||
21 | A | 950 | 909 | 42.20 | |||
22 | A | 933 | 893 | 15.10 | |||
23 | A | 835 | 799 | 2.57 | |||
24 | A | 677 | 648 | 13.30 | |||
25 | A | 621 | 594 | 27.01 | |||
26 | A | 455 | 436 | 1.78 | |||
27 | A | 363 | 348 | 0.57 | |||
28 | A | 247 | 236 | 2.02 | |||
29 | A | 124 | 119 | 2.44 | |||
30 | A | 76 | 73 | 0.26 |
A | B | C |
---|---|---|
0.32210 | 0.05935 | 0.05374 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.280 | -1.326 | -0.427 |
C2 | 1.447 | -0.439 | 0.222 |
H3 | 3.223 | 0.525 | -0.484 |
C4 | 2.713 | -0.413 | -0.255 |
H5 | 0.312 | 0.851 | 1.536 |
C6 | 0.610 | 0.801 | 0.477 |
H7 | -1.190 | 1.832 | -0.242 |
H8 | -0.410 | 0.767 | -1.463 |
C9 | -0.643 | 0.899 | -0.403 |
H10 | 0.970 | -1.396 | 0.443 |
H11 | 1.221 | 1.698 | 0.270 |
Cl12 | -1.892 | -0.473 | 0.007 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | Cl12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.1371 | 1.8528 | 1.0888 | 4.1719 | 3.5310 | 5.4757 | 4.3671 | 4.5104 | 2.4694 | 3.7244 | 5.2600 | C2 | 2.1371 | 2.1398 | 1.3527 | 2.1633 | 1.5173 | 3.5106 | 2.7828 | 2.5597 | 1.0922 | 2.1492 | 3.3469 | H3 | 1.8528 | 2.1398 | 1.0915 | 3.5581 | 2.7970 | 4.6080 | 3.7701 | 3.8846 | 3.1021 | 2.4397 | 5.2345 | C4 | 1.0888 | 1.3527 | 1.0915 | 3.2513 | 2.5356 | 4.5018 | 3.5501 | 3.6063 | 2.1193 | 2.6376 | 4.6130 | H5 | 4.1719 | 2.1633 | 3.5581 | 3.2513 | 1.1012 | 2.5248 | 3.0856 | 2.1620 | 2.5842 | 1.7737 | 2.9916 | C6 | 3.5310 | 1.5173 | 2.7970 | 2.5356 | 1.1012 | 2.1953 | 2.1924 | 1.5350 | 2.2263 | 1.1045 | 2.8475 | H7 | 5.4757 | 3.5106 | 4.6080 | 4.5018 | 2.5248 | 2.1953 | 1.7980 | 1.0928 | 3.9433 | 2.4673 | 2.4228 | H8 | 4.3671 | 2.7828 | 3.7701 | 3.5501 | 3.0856 | 2.1924 | 1.7980 | 1.0929 | 3.1960 | 2.5550 | 2.4283 | C9 | 4.5104 | 2.5597 | 3.8846 | 3.6063 | 2.1620 | 1.5350 | 1.0928 | 1.0929 | 2.9302 | 2.1363 | 1.9010 | H10 | 2.4694 | 1.0922 | 3.1021 | 2.1193 | 2.5842 | 2.2263 | 3.9433 | 3.1960 | 2.9302 | 3.1088 | 3.0386 | H11 | 3.7244 | 2.1492 | 2.4397 | 2.6376 | 1.7737 | 1.1045 | 2.4673 | 2.5550 | 2.1363 | 3.1088 | 3.8044 | Cl12 | 5.2600 | 3.3469 | 5.2345 | 4.6130 | 2.9916 | 2.8475 | 2.4228 | 2.4283 | 1.9010 | 3.0386 | 3.8044 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | C2 | 121.790 | H1 | C4 | H3 | 116.377 | |
C2 | C4 | H3 | 121.832 | C2 | C6 | H5 | 110.400 | |
C2 | C6 | C9 | 113.988 | C2 | C6 | H11 | 109.100 | |
C4 | C2 | C6 | 124.029 | C4 | C2 | H10 | 119.812 | |
H5 | C6 | C9 | 109.090 | H5 | C6 | H11 | 107.050 | |
C6 | C2 | H10 | 116.158 | C6 | C9 | H7 | 112.223 | |
C6 | C9 | H8 | 111.985 | C6 | C9 | Cl12 | 111.496 | |
H7 | C9 | H8 | 110.697 | H7 | C9 | Cl12 | 104.808 | |
H8 | C9 | Cl12 | 105.181 | C9 | C6 | H11 | 106.932 |