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 | -727.772904 |
Energy at 298.15K | -727.779165 |
HF Energy | -727.392607 |
Nuclear repulsion energy | 292.271979 |
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 | 3163 | 3034 | 24.13 | |||
2 | A | 3145 | 3017 | 14.99 | |||
3 | A | 3139 | 3012 | 0.00 | |||
4 | A | 3094 | 2968 | 10.11 | |||
5 | A | 3070 | 2945 | 10.74 | |||
6 | A | 1871 | 1795 | 492.19 | |||
7 | A | 1532 | 1470 | 4.79 | |||
8 | A | 1513 | 1452 | 4.51 | |||
9 | A | 1499 | 1438 | 7.09 | |||
10 | A | 1436 | 1378 | 13.36 | |||
11 | A | 1409 | 1352 | 6.53 | |||
12 | A | 1315 | 1261 | 1.40 | |||
13 | A | 1195 | 1147 | 489.06 | |||
14 | A | 1186 | 1138 | 3.33 | |||
15 | A | 1142 | 1096 | 29.54 | |||
16 | A | 1042 | 1000 | 62.90 | |||
17 | A | 928 | 891 | 100.76 | |||
18 | A | 830 | 796 | 0.89 | |||
19 | A | 674 | 647 | 14.20 | |||
20 | A | 642 | 616 | 86.85 | |||
21 | A | 526 | 505 | 3.56 | |||
22 | A | 444 | 426 | 13.96 | |||
23 | A | 329 | 315 | 5.13 | |||
24 | A | 257 | 247 | 0.46 | |||
25 | A | 193 | 185 | 0.07 | |||
26 | A | 111 | 106 | 0.52 | |||
27 | A | 77 | 74 | 0.70 |
A | B | C |
---|---|---|
0.16971 | 0.06105 | 0.04567 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.548 | 0.695 | 0.000 |
H2 | 1.146 | -1.082 | -0.885 |
H3 | 1.146 | -1.082 | 0.885 |
C4 | 1.378 | -0.495 | 0.000 |
H5 | 3.014 | 0.585 | -0.884 |
H6 | 3.474 | -0.874 | -0.000 |
H7 | 3.014 | 0.585 | 0.884 |
C8 | 2.807 | -0.014 | -0.000 |
O9 | -1.484 | 1.599 | -0.000 |
Cl10 | -1.458 | -1.020 | -0.000 |
C11 | -0.772 | 0.651 | 0.000 |
O1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | O9 | Cl10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.0735 | 2.0735 | 1.4511 | 2.6218 | 3.3208 | 2.6218 | 2.3680 | 2.2236 | 2.6387 | 1.3204 | H2 | 2.0735 | 1.7692 | 1.0868 | 2.5040 | 2.4998 | 3.0654 | 2.1644 | 3.8581 | 2.7505 | 2.7322 | H3 | 2.0735 | 1.7692 | 1.0868 | 3.0654 | 2.4998 | 2.5040 | 2.1644 | 3.8581 | 2.7505 | 2.7322 | C4 | 1.4511 | 1.0868 | 1.0868 | 2.1503 | 2.1306 | 2.1503 | 1.5082 | 3.5460 | 2.8838 | 2.4363 | H5 | 2.6218 | 2.5040 | 3.0654 | 2.1503 | 1.7671 | 1.7674 | 1.0874 | 4.6943 | 4.8323 | 3.8879 | H6 | 3.3208 | 2.4998 | 2.4998 | 2.1306 | 1.7671 | 1.7671 | 1.0887 | 5.5408 | 4.9345 | 4.5120 | H7 | 2.6218 | 3.0654 | 2.5040 | 2.1503 | 1.7674 | 1.7671 | 1.0874 | 4.6943 | 4.8323 | 3.8879 | C8 | 2.3680 | 2.1644 | 2.1644 | 1.5082 | 1.0874 | 1.0887 | 1.0874 | 4.5841 | 4.3820 | 3.6403 | O9 | 2.2236 | 3.8581 | 3.8581 | 3.5460 | 4.6943 | 5.5408 | 4.6943 | 4.5841 | 2.6183 | 1.1852 | Cl10 | 2.6387 | 2.7505 | 2.7505 | 2.8838 | 4.8323 | 4.9345 | 4.8323 | 4.3820 | 2.6183 | 1.8062 | C11 | 1.3204 | 2.7322 | 2.7322 | 2.4363 | 3.8879 | 4.5120 | 3.8879 | 3.6403 | 1.1852 | 1.8062 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | H2 | 108.721 | O1 | C4 | H3 | 108.720 | |
O1 | C4 | C8 | 106.280 | O1 | C11 | O9 | 125.027 | |
O1 | C11 | Cl10 | 114.226 | H2 | C4 | H3 | 108.962 | |
H2 | C4 | C8 | 112.017 | H3 | C4 | C8 | 112.017 | |
C4 | O1 | C11 | 122.989 | C4 | C8 | H5 | 110.843 | |
C4 | C8 | H6 | 109.192 | C4 | C8 | H7 | 110.843 | |
H5 | C8 | H6 | 108.594 | H5 | C8 | H7 | 108.716 | |
H6 | C8 | H7 | 108.594 | O9 | C11 | Cl10 | 120.747 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.211 | |||
2 | H | 0.112 | |||
3 | H | 0.112 | |||
4 | C | 0.014 | |||
5 | H | 0.111 | |||
6 | H | 0.098 | |||
7 | H | 0.111 | |||
8 | C | -0.280 | |||
9 | O | -0.261 | |||
10 | Cl | -0.155 | |||
11 | C | 0.349 |
x | y | z | |
---|---|---|---|
x | 9.917 | -0.002 | 0.000 |
y | -0.002 | 8.762 | 0.000 |
z | 0.000 | 0.000 | 5.786 |
<r2> | 232.120 |
---|---|
(<r2>)1/2 | 15.235 |