Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -692.823795 |
Energy at 298.15K | |
HF Energy | -692.541665 |
Nuclear repulsion energy | 289.969839 |
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' | 3171 | 3008 | 24.78 | |||
2 | A' | 3152 | 2990 | 14.76 | |||
3 | A' | 3094 | 2935 | 15.82 | |||
4 | A' | 3035 | 2879 | 51.45 | |||
5 | A' | 3019 | 2864 | 29.93 | |||
6 | A' | 1587 | 1505 | 0.81 | |||
7 | A' | 1569 | 1488 | 5.42 | |||
8 | A' | 1551 | 1472 | 3.94 | |||
9 | A' | 1541 | 1462 | 3.24 | |||
10 | A' | 1488 | 1412 | 14.18 | |||
11 | A' | 1453 | 1379 | 9.03 | |||
12 | A' | 1422 | 1349 | 33.47 | |||
13 | A' | 1322 | 1254 | 31.65 | |||
14 | A' | 1188 | 1127 | 121.49 | |||
15 | A' | 1169 | 1109 | 122.46 | |||
16 | A' | 1098 | 1042 | 1.27 | |||
17 | A' | 1061 | 1006 | 14.84 | |||
18 | A' | 920 | 873 | 15.36 | |||
19 | A' | 777 | 737 | 47.18 | |||
20 | A' | 485 | 460 | 0.66 | |||
21 | A' | 382 | 362 | 2.76 | |||
22 | A' | 270 | 256 | 3.32 | |||
23 | A' | 124 | 118 | 1.41 | |||
24 | A" | 3217 | 3052 | 7.75 | |||
25 | A" | 3179 | 3016 | 25.86 | |||
26 | A" | 3074 | 2916 | 39.36 | |||
27 | A" | 3054 | 2897 | 62.81 | |||
28 | A" | 1535 | 1457 | 5.16 | |||
29 | A" | 1329 | 1261 | 1.45 | |||
30 | A" | 1326 | 1258 | 0.66 | |||
31 | A" | 1248 | 1184 | 6.14 | |||
32 | A" | 1210 | 1148 | 3.28 | |||
33 | A" | 1096 | 1040 | 2.53 | |||
34 | A" | 844 | 800 | 0.53 | |||
35 | A" | 822 | 780 | 0.24 | |||
36 | A" | 262 | 249 | 1.01 | |||
37 | A" | 159 | 151 | 8.09 | |||
38 | A" | 89 | 84 | 2.40 | |||
39 | A" | 63 | 60 | 0.22 |
A | B | C |
---|---|---|
0.55176 | 0.02884 | 0.02798 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.350 | -0.279 | 0.000 |
Cl2 | -2.682 | 0.931 | 0.000 |
C3 | 0.000 | 0.418 | 0.000 |
C4 | 3.244 | -1.298 | 0.000 |
C5 | 2.300 | -0.110 | 0.000 |
O6 | 0.972 | -0.600 | 0.000 |
H7 | 4.283 | -0.958 | 0.000 |
H8 | -1.462 | -0.898 | 0.889 |
H9 | -1.462 | -0.898 | -0.889 |
H10 | 0.089 | 1.062 | -0.888 |
H11 | 0.089 | 1.062 | 0.888 |
H12 | 3.078 | -1.915 | -0.886 |
H13 | 3.078 | -1.915 | 0.886 |
H14 | 2.474 | 0.520 | 0.886 |
H15 | 2.474 | 0.520 | -0.886 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7994 | 1.5190 | 4.7055 | 3.6541 | 2.3440 | 5.6738 | 1.0890 | 1.0890 | 2.1572 | 2.1572 | 4.8030 | 4.8030 | 4.0056 | 4.0056 | Cl2 | 1.7994 | 2.7302 | 6.3311 | 5.0897 | 3.9617 | 7.2165 | 2.3710 | 2.3710 | 2.9119 | 2.9119 | 6.4855 | 6.4855 | 5.2474 | 5.2474 | C3 | 1.5190 | 2.7302 | 3.6700 | 2.3603 | 1.4079 | 4.4988 | 2.1587 | 2.1587 | 1.1002 | 1.1002 | 3.9628 | 3.9628 | 2.6300 | 2.6300 | C4 | 4.7055 | 6.3311 | 3.6700 | 1.5169 | 2.3767 | 1.0934 | 4.8064 | 4.8064 | 4.0390 | 4.0390 | 1.0924 | 1.0924 | 2.1640 | 2.1640 | C5 | 3.6541 | 5.0897 | 2.3603 | 1.5169 | 1.4159 | 2.1564 | 3.9457 | 3.9457 | 2.6560 | 2.6560 | 2.1557 | 2.1557 | 1.1012 | 1.1012 | O6 | 2.3440 | 3.9617 | 1.4079 | 2.3767 | 1.4159 | 3.3304 | 2.6086 | 2.6086 | 2.0811 | 2.0811 | 2.6362 | 2.6362 | 2.0728 | 2.0728 | H7 | 5.6738 | 7.2165 | 4.4988 | 1.0934 | 2.1564 | 3.3304 | 5.8143 | 5.8143 | 4.7395 | 4.7395 | 1.7757 | 1.7757 | 2.4985 | 2.4985 | H8 | 1.0890 | 2.3710 | 2.1587 | 4.8064 | 3.9457 | 2.6086 | 5.8143 | 1.7780 | 3.0662 | 2.4987 | 4.9802 | 4.6531 | 4.1838 | 4.5449 | H9 | 1.0890 | 2.3710 | 2.1587 | 4.8064 | 3.9457 | 2.6086 | 5.8143 | 1.7780 | 2.4987 | 3.0662 | 4.6531 | 4.9802 | 4.5449 | 4.1838 | H10 | 2.1572 | 2.9119 | 1.1002 | 4.0390 | 2.6560 | 2.0811 | 4.7395 | 3.0662 | 2.4987 | 1.7761 | 4.2187 | 4.5766 | 3.0219 | 2.4462 | H11 | 2.1572 | 2.9119 | 1.1002 | 4.0390 | 2.6560 | 2.0811 | 4.7395 | 2.4987 | 3.0662 | 1.7761 | 4.5766 | 4.2187 | 2.4462 | 3.0219 | H12 | 4.8030 | 6.4855 | 3.9628 | 1.0924 | 2.1557 | 2.6362 | 1.7757 | 4.9802 | 4.6531 | 4.2187 | 4.5766 | 1.7724 | 3.0715 | 2.5086 | H13 | 4.8030 | 6.4855 | 3.9628 | 1.0924 | 2.1557 | 2.6362 | 1.7757 | 4.6531 | 4.9802 | 4.5766 | 4.2187 | 1.7724 | 2.5086 | 3.0715 | H14 | 4.0056 | 5.2474 | 2.6300 | 2.1640 | 1.1012 | 2.0728 | 2.4985 | 4.1838 | 4.5449 | 3.0219 | 2.4462 | 3.0715 | 2.5086 | 1.7724 | H15 | 4.0056 | 5.2474 | 2.6300 | 2.1640 | 1.1012 | 2.0728 | 2.4985 | 4.5449 | 4.1838 | 2.4462 | 3.0219 | 2.5086 | 3.0715 | 1.7724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.360 | C1 | C3 | H10 | 109.865 | |
C1 | C3 | H11 | 109.865 | Cl2 | C1 | C3 | 110.439 | |
Cl2 | C1 | H8 | 107.795 | Cl2 | C1 | H9 | 107.795 | |
C3 | C1 | H8 | 110.644 | C3 | C1 | H9 | 110.644 | |
C3 | O6 | C5 | 113.415 | C4 | C5 | O6 | 108.217 | |
C4 | C5 | H14 | 110.485 | C4 | C5 | H15 | 110.485 | |
C5 | C4 | H7 | 110.349 | C5 | C4 | H12 | 110.346 | |
C5 | C4 | H13 | 110.346 | O6 | C3 | H10 | 111.561 | |
O6 | C3 | H11 | 111.561 | O6 | C5 | H14 | 110.242 | |
O6 | C5 | H15 | 110.242 | H7 | C4 | H12 | 108.657 | |
H7 | C4 | H13 | 108.657 | H8 | C1 | H9 | 109.435 | |
H10 | C3 | H11 | 107.636 | H12 | C4 | H13 | 108.428 | |
H14 | C5 | H15 | 107.178 |