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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -693.118110 |
Energy at 298.15K | -693.128436 |
Nuclear repulsion energy | 290.215622 |
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' | 3151 | 3014 | 23.90 | |||
2 | A' | 3123 | 2988 | 15.35 | |||
3 | A' | 3070 | 2937 | 16.48 | |||
4 | A' | 3003 | 2873 | 55.63 | |||
5 | A' | 2986 | 2856 | 32.90 | |||
6 | A' | 1562 | 1494 | 1.67 | |||
7 | A' | 1541 | 1475 | 5.68 | |||
8 | A' | 1526 | 1460 | 4.69 | |||
9 | A' | 1516 | 1450 | 3.43 | |||
10 | A' | 1467 | 1404 | 13.00 | |||
11 | A' | 1428 | 1366 | 15.36 | |||
12 | A' | 1400 | 1340 | 27.62 | |||
13 | A' | 1303 | 1247 | 24.56 | |||
14 | A' | 1192 | 1140 | 223.70 | |||
15 | A' | 1166 | 1115 | 36.72 | |||
16 | A' | 1087 | 1040 | 1.94 | |||
17 | A' | 1062 | 1016 | 14.80 | |||
18 | A' | 916 | 876 | 11.72 | |||
19 | A' | 777 | 743 | 46.95 | |||
20 | A' | 480 | 459 | 0.53 | |||
21 | A' | 378 | 362 | 2.67 | |||
22 | A' | 267 | 255 | 3.48 | |||
23 | A' | 122 | 117 | 1.40 | |||
24 | A" | 3189 | 3051 | 7.72 | |||
25 | A" | 3155 | 3018 | 25.35 | |||
26 | A" | 3039 | 2907 | 37.42 | |||
27 | A" | 3018 | 2887 | 70.05 | |||
28 | A" | 1509 | 1444 | 6.21 | |||
29 | A" | 1314 | 1257 | 2.04 | |||
30 | A" | 1310 | 1253 | 0.55 | |||
31 | A" | 1233 | 1179 | 5.34 | |||
32 | A" | 1192 | 1140 | 4.11 | |||
33 | A" | 1080 | 1033 | 2.59 | |||
34 | A" | 830 | 794 | 1.16 | |||
35 | A" | 810 | 775 | 0.42 | |||
36 | A" | 256 | 244 | 0.90 | |||
37 | A" | 154 | 147 | 7.83 | |||
38 | A" | 86 | 82 | 2.18 | |||
39 | A" | 58 | 56 | 0.32 |
A | B | C |
---|---|---|
0.55308 | 0.02889 | 0.02803 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.354 | -0.278 | 0.000 |
Cl2 | -2.675 | 0.939 | 0.000 |
C3 | 0.000 | 0.408 | 0.000 |
C4 | 3.247 | -1.291 | 0.000 |
C5 | 2.292 | -0.114 | 0.000 |
O6 | 0.968 | -0.612 | 0.000 |
H7 | 4.285 | -0.941 | 0.000 |
H8 | -1.475 | -0.899 | 0.890 |
H9 | -1.475 | -0.899 | -0.890 |
H10 | 0.096 | 1.053 | -0.889 |
H11 | 0.096 | 1.053 | 0.889 |
H12 | 3.090 | -1.912 | -0.887 |
H13 | 3.090 | -1.912 | 0.887 |
H14 | 2.457 | 0.521 | 0.887 |
H15 | 2.457 | 0.521 | -0.887 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7958 | 1.5184 | 4.7113 | 3.6503 | 2.3459 | 5.6777 | 1.0916 | 1.0916 | 2.1602 | 2.1602 | 4.8175 | 4.8175 | 3.9941 | 3.9941 | Cl2 | 1.7958 | 2.7269 | 6.3275 | 5.0775 | 3.9589 | 7.2087 | 2.3682 | 2.3682 | 2.9124 | 2.9124 | 6.4922 | 6.4922 | 5.2249 | 5.2249 | C3 | 1.5184 | 2.7269 | 3.6647 | 2.3512 | 1.4062 | 4.4920 | 2.1625 | 2.1625 | 1.1025 | 1.1025 | 3.9650 | 3.9650 | 2.6149 | 2.6149 | C4 | 4.7113 | 6.3275 | 3.6647 | 1.5151 | 2.3781 | 1.0953 | 4.8208 | 4.8208 | 4.0263 | 4.0263 | 1.0946 | 1.0946 | 2.1662 | 2.1662 | C5 | 3.6503 | 5.0775 | 2.3512 | 1.5151 | 1.4149 | 2.1569 | 3.9496 | 3.9496 | 2.6413 | 2.6413 | 2.1579 | 2.1579 | 1.1035 | 1.1035 | O6 | 2.3459 | 3.9589 | 1.4062 | 2.3781 | 1.4149 | 3.3331 | 2.6155 | 2.6155 | 2.0789 | 2.0789 | 2.6424 | 2.6424 | 2.0708 | 2.0708 | H7 | 5.6777 | 7.2087 | 4.4920 | 1.0953 | 2.1569 | 3.3331 | 5.8280 | 5.8280 | 4.7232 | 4.7232 | 1.7773 | 1.7773 | 2.5024 | 2.5024 | H8 | 1.0916 | 2.3682 | 2.1625 | 4.8208 | 3.9496 | 2.6155 | 5.8280 | 1.7795 | 3.0729 | 2.5055 | 5.0022 | 4.6759 | 4.1804 | 4.5425 | H9 | 1.0916 | 2.3682 | 2.1625 | 4.8208 | 3.9496 | 2.6155 | 5.8280 | 1.7795 | 2.5055 | 3.0729 | 4.6759 | 5.0022 | 4.5425 | 4.1804 | H10 | 2.1602 | 2.9124 | 1.1025 | 4.0263 | 2.6413 | 2.0789 | 4.7232 | 3.0729 | 2.5055 | 1.7788 | 4.2137 | 4.5729 | 3.0025 | 2.4203 | H11 | 2.1602 | 2.9124 | 1.1025 | 4.0263 | 2.6413 | 2.0789 | 4.7232 | 2.5055 | 3.0729 | 1.7788 | 4.5729 | 4.2137 | 2.4203 | 3.0025 | H12 | 4.8175 | 6.4922 | 3.9650 | 1.0946 | 2.1579 | 2.6424 | 1.7773 | 5.0022 | 4.6759 | 4.2137 | 4.5729 | 1.7745 | 3.0772 | 2.5139 | H13 | 4.8175 | 6.4922 | 3.9650 | 1.0946 | 2.1579 | 2.6424 | 1.7773 | 4.6759 | 5.0022 | 4.5729 | 4.2137 | 1.7745 | 2.5139 | 3.0772 | H14 | 3.9941 | 5.2249 | 2.6149 | 2.1662 | 1.1035 | 2.0708 | 2.5024 | 4.1804 | 4.5425 | 3.0025 | 2.4203 | 3.0772 | 2.5139 | 1.7749 | H15 | 3.9941 | 5.2249 | 2.6149 | 2.1662 | 1.1035 | 2.0708 | 2.5024 | 4.5425 | 4.1804 | 2.4203 | 3.0025 | 2.5139 | 3.0772 | 1.7749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.600 | C1 | C3 | H10 | 110.002 | |
C1 | C3 | H11 | 110.002 | Cl2 | C1 | C3 | 110.451 | |
Cl2 | C1 | H8 | 107.705 | Cl2 | C1 | H9 | 107.705 | |
C3 | C1 | H8 | 110.837 | C3 | C1 | H9 | 110.837 | |
C3 | O6 | C5 | 112.898 | C4 | C5 | O6 | 108.462 | |
C4 | C5 | H14 | 110.650 | C4 | C5 | H15 | 110.650 | |
C5 | C4 | H7 | 110.399 | C5 | C4 | H12 | 110.525 | |
C5 | C4 | H13 | 110.525 | O6 | C3 | H10 | 111.349 | |
O6 | C3 | H11 | 111.349 | O6 | C5 | H14 | 110.007 | |
O6 | C5 | H15 | 110.007 | H7 | C4 | H12 | 108.510 | |
H7 | C4 | H13 | 108.510 | H8 | C1 | H9 | 109.199 | |
H10 | C3 | H11 | 107.555 | H12 | C4 | H13 | 108.304 | |
H14 | C5 | H15 | 107.065 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.441 | -0.205 | ||
2 | Cl | -0.074 | -0.173 | ||
3 | C | -0.044 | 0.160 | ||
4 | C | -0.524 | -0.316 | ||
5 | C | -0.056 | 0.295 | ||
6 | O | -0.474 | -0.382 | ||
7 | H | 0.170 | 0.081 | ||
8 | H | 0.228 | 0.152 | ||
9 | H | 0.228 | 0.152 | ||
10 | H | 0.163 | 0.035 | ||
11 | H | 0.163 | 0.035 | ||
12 | H | 0.184 | 0.094 | ||
13 | H | 0.184 | 0.094 | ||
14 | H | 0.147 | -0.011 | ||
15 | H | 0.147 | -0.011 |
x | y | z | Total | |
---|---|---|---|---|
2.145 | -0.314 | 0.000 | 2.167 | |
CHELPG | ||||
AIM | ||||
ESP | 2.165 | -0.383 | 0.000 | 2.199 |
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|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 365.351 |
---|---|
(<r2>)1/2 | 19.114 |