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 |
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hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.054483 |
HF Energy | -0.054483 |
Nuclear repulsion energy | 134.848497 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3153 | 3006 | 1.31 | 272.77 | 0.00 | 0.01 |
2 | A1 | 3063 | 2921 | 12.88 | 155.05 | 0.74 | 0.85 |
3 | A1 | 1433 | 1367 | 1.46 | 11.42 | 0.17 | 0.29 |
4 | A1 | 1382 | 1318 | 2.17 | 78.67 | 0.75 | 0.86 |
5 | A1 | 1242 | 1184 | 49.51 | 17.24 | 0.36 | 0.53 |
6 | A1 | 1031 | 983 | 0.05 | 19.44 | 0.74 | 0.85 |
7 | A1 | 659 | 628 | 29.76 | 32.34 | 0.09 | 0.17 |
8 | A1 | 399 | 380 | 0.01 | 1.72 | 0.68 | 0.81 |
9 | A1 | 269 | 256 | 1.93 | 5.26 | 0.75 | 0.86 |
10 | A2 | 3058 | 2915 | 0.00 | 6.91 | 0.75 | 0.86 |
11 | A2 | 1382 | 1318 | 0.00 | 75.57 | 0.75 | 0.86 |
12 | A2 | 1036 | 988 | 0.00 | 14.39 | 0.75 | 0.86 |
13 | A2 | 280 | 267 | 0.00 | 2.63 | 0.75 | 0.86 |
14 | A2 | 170 | 162 | 0.00 | 0.03 | 0.75 | 0.86 |
15 | B1 | 3059 | 2916 | 13.68 | 226.45 | 0.75 | 0.86 |
16 | B1 | 1387 | 1323 | 8.89 | 0.02 | 0.75 | 0.86 |
17 | B1 | 1165 | 1111 | 112.84 | 9.85 | 0.75 | 0.86 |
18 | B1 | 741 | 706 | 105.63 | 37.67 | 0.75 | 0.86 |
19 | B1 | 380 | 362 | 0.05 | 0.90 | 0.75 | 0.86 |
20 | B1 | 195 | 185 | 0.00 | 0.00 | 0.75 | 0.86 |
21 | B2 | 3153 | 3006 | 6.81 | 7.20 | 0.75 | 0.86 |
22 | B2 | 3062 | 2920 | 7.79 | 61.03 | 0.75 | 0.86 |
23 | B2 | 1421 | 1355 | 2.48 | 18.45 | 0.75 | 0.86 |
24 | B2 | 1379 | 1315 | 3.74 | 1.65 | 0.75 | 0.86 |
25 | B2 | 1344 | 1282 | 6.94 | 1.50 | 0.75 | 0.86 |
26 | B2 | 1011 | 964 | 2.48 | 2.60 | 0.75 | 0.86 |
27 | B2 | 408 | 389 | 3.18 | 4.42 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.12288 | 0.08338 | 0.07267 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.323 |
Cl2 | 1.441 | 0.000 | -0.718 |
Cl3 | -1.441 | 0.000 | -0.718 |
C4 | 0.000 | 1.253 | 1.174 |
C5 | 0.000 | -1.253 | 1.174 |
H6 | 0.000 | 2.171 | 0.537 |
H7 | 0.000 | -2.171 | 0.537 |
H8 | -0.908 | 1.269 | 1.825 |
H9 | 0.908 | 1.269 | 1.825 |
H10 | 0.908 | -1.269 | 1.825 |
H11 | -0.908 | -1.269 | 1.825 |
C1 | Cl2 | Cl3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7773 | 1.7773 | 1.5145 | 1.5145 | 2.1815 | 2.1815 | 2.1661 | 2.1661 | 2.1661 | 2.1661 | Cl2 | 1.7773 | 2.8814 | 2.6875 | 2.6875 | 2.8919 | 2.8919 | 3.6870 | 2.8916 | 2.8916 | 3.6870 | Cl3 | 1.7773 | 2.8814 | 2.6875 | 2.6875 | 2.8919 | 2.8919 | 2.8916 | 3.6870 | 3.6870 | 2.8916 | C4 | 1.5145 | 2.6875 | 2.6875 | 2.5065 | 1.1169 | 3.4830 | 1.1177 | 1.1177 | 2.7592 | 2.7592 | C5 | 1.5145 | 2.6875 | 2.6875 | 2.5065 | 3.4830 | 1.1169 | 2.7592 | 2.7592 | 1.1177 | 1.1177 | H6 | 2.1815 | 2.8919 | 2.8919 | 1.1169 | 3.4830 | 4.3420 | 1.8157 | 1.8157 | 3.7843 | 3.7843 | H7 | 2.1815 | 2.8919 | 2.8919 | 3.4830 | 1.1169 | 4.3420 | 3.7843 | 3.7843 | 1.8157 | 1.8157 | H8 | 2.1661 | 3.6870 | 2.8916 | 1.1177 | 2.7592 | 1.8157 | 3.7843 | 1.8159 | 3.1216 | 2.5390 | H9 | 2.1661 | 2.8916 | 3.6870 | 1.1177 | 2.7592 | 1.8157 | 3.7843 | 1.8159 | 2.5390 | 3.1216 | H10 | 2.1661 | 2.8916 | 3.6870 | 2.7592 | 1.1177 | 3.7843 | 1.8157 | 3.1216 | 2.5390 | 1.8159 | H11 | 2.1661 | 3.6870 | 2.8916 | 2.7592 | 1.1177 | 3.7843 | 1.8157 | 2.5390 | 3.1216 | 1.8159 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H6 | 111.095 | C1 | C4 | H8 | 109.838 | |
C1 | C4 | H9 | 109.838 | C1 | C5 | H7 | 111.095 | |
C1 | C5 | H10 | 109.838 | C1 | C5 | H11 | 109.838 | |
Cl2 | C1 | Cl3 | 108.312 | Cl2 | C1 | C4 | 109.196 | |
Cl2 | C1 | C5 | 109.196 | Cl3 | C1 | C4 | 109.196 | |
Cl3 | C1 | C5 | 109.196 | C4 | C1 | C5 | 111.683 | |
H6 | C4 | H8 | 108.685 | H6 | C4 | H9 | 108.685 | |
H7 | C5 | H10 | 108.685 | H7 | C5 | H11 | 108.685 | |
H8 | C4 | H9 | 108.650 | H10 | C5 | H11 | 108.650 |
Electronic state