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 | -615.798600 |
Energy at 298.15K | -615.805885 |
HF Energy | -615.073761 |
Nuclear repulsion energy | 213.297000 |
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 | 3119 | 8.80 | |||
2 | A | 3195 | 3036 | 4.54 | |||
3 | A | 3183 | 3025 | 14.23 | |||
4 | A | 3179 | 3021 | 5.89 | |||
5 | A | 3172 | 3014 | 13.98 | |||
6 | A | 3134 | 2978 | 6.02 | |||
7 | A | 3078 | 2925 | 12.27 | |||
8 | A | 1695 | 1610 | 0.83 | |||
9 | A | 1511 | 1436 | 2.73 | |||
10 | A | 1504 | 1429 | 6.88 | |||
11 | A | 1466 | 1393 | 9.76 | |||
12 | A | 1426 | 1355 | 6.73 | |||
13 | A | 1340 | 1273 | 4.35 | |||
14 | A | 1324 | 1258 | 13.66 | |||
15 | A | 1297 | 1233 | 13.71 | |||
16 | A | 1213 | 1152 | 6.19 | |||
17 | A | 1135 | 1079 | 1.78 | |||
18 | A | 1065 | 1012 | 33.30 | |||
19 | A | 1021 | 971 | 18.63 | |||
20 | A | 988 | 939 | 3.99 | |||
21 | A | 929 | 883 | 35.23 | |||
22 | A | 898 | 854 | 8.38 | |||
23 | A | 745 | 708 | 35.76 | |||
24 | A | 662 | 629 | 4.66 | |||
25 | A | 470 | 447 | 2.77 | |||
26 | A | 327 | 310 | 1.05 | |||
27 | A | 310 | 295 | 0.73 | |||
28 | A | 293 | 279 | 2.35 | |||
29 | A | 271 | 258 | 0.54 | |||
30 | A | 101 | 96 | 0.17 |
A | B | C |
---|---|---|
0.19098 | 0.09228 | 0.06794 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.202 | -0.766 | 0.421 |
C2 | 1.186 | -0.121 | 0.433 |
H3 | 2.426 | -0.487 | -1.242 |
C4 | 2.333 | -0.476 | -0.159 |
H5 | 0.164 | 0.248 | -1.397 |
C6 | -0.023 | 0.323 | -0.323 |
H7 | -0.683 | 1.792 | 1.114 |
H8 | -1.348 | 2.027 | -0.515 |
H9 | 0.354 | 2.432 | -0.183 |
C10 | -0.457 | 1.734 | 0.046 |
H11 | 1.094 | -0.122 | 1.519 |
Cl12 | -1.379 | -0.817 | 0.018 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | H9 | C10 | H11 | Cl12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.1168 | 1.8565 | 1.0846 | 3.6830 | 3.4851 | 4.7033 | 5.4205 | 4.3246 | 4.4480 | 2.4622 | 4.5992 | C2 | 2.1168 | 2.1156 | 1.3390 | 2.1287 | 1.4943 | 2.7600 | 3.4546 | 2.7547 | 2.5086 | 1.0890 | 2.6902 | H3 | 1.8565 | 2.1156 | 1.0864 | 2.3829 | 2.7381 | 4.5174 | 4.5921 | 3.7325 | 3.8604 | 3.0861 | 4.0210 | C4 | 1.0846 | 1.3390 | 1.0864 | 2.6002 | 2.4938 | 3.9830 | 4.4657 | 3.5175 | 3.5657 | 2.1155 | 3.7320 | H5 | 3.6830 | 2.1287 | 2.3829 | 2.6002 | 1.0926 | 3.0669 | 2.4957 | 2.5058 | 2.1624 | 3.0826 | 2.3490 | C6 | 3.4851 | 1.4943 | 2.7381 | 2.4938 | 1.0926 | 2.1583 | 2.1664 | 2.1468 | 1.5216 | 2.1999 | 1.8039 | H7 | 4.7033 | 2.7600 | 4.5174 | 3.9830 | 3.0669 | 2.1583 | 1.7747 | 1.7793 | 1.0931 | 2.6436 | 2.9144 | H8 | 5.4205 | 3.4546 | 4.5921 | 4.4657 | 2.4957 | 2.1664 | 1.7747 | 1.7813 | 1.0925 | 3.8364 | 2.8932 | H9 | 4.3246 | 2.7547 | 3.7325 | 3.5175 | 2.5058 | 2.1468 | 1.7793 | 1.7813 | 1.0945 | 3.1569 | 3.6877 | C10 | 4.4480 | 2.5086 | 3.8604 | 3.5657 | 2.1624 | 1.5216 | 1.0931 | 1.0925 | 1.0945 | 2.8325 | 2.7126 | H11 | 2.4622 | 1.0890 | 3.0861 | 2.1155 | 3.0826 | 2.1999 | 2.6436 | 3.8364 | 3.1569 | 2.8325 | 2.9750 | Cl12 | 4.5992 | 2.6902 | 4.0210 | 3.7320 | 2.3490 | 1.8039 | 2.9144 | 2.8932 | 3.6877 | 2.7126 | 2.9750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | C2 | 121.359 | H1 | C4 | H3 | 117.545 | |
C2 | C4 | H3 | 121.096 | C2 | C6 | H5 | 109.768 | |
C2 | C6 | C10 | 112.563 | C2 | C6 | Cl12 | 108.944 | |
C4 | C2 | C6 | 123.236 | C4 | C2 | H11 | 120.868 | |
H5 | C6 | C10 | 110.550 | H5 | C6 | Cl12 | 105.751 | |
C6 | C2 | H11 | 115.885 | C6 | C10 | H7 | 110.195 | |
C6 | C10 | H8 | 110.874 | C6 | C10 | H9 | 109.206 | |
H7 | C10 | H8 | 108.587 | H7 | C10 | H9 | 108.860 | |
H8 | C10 | H9 | 109.083 | C10 | C6 | Cl12 | 109.022 |