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 | -693.235818 |
Energy at 298.15K | -693.245955 |
HF Energy | -693.235818 |
Nuclear repulsion energy | 288.310869 |
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' | 3064 | 3020 | 29.52 | |||
2 | A' | 3050 | 3006 | 17.63 | |||
3 | A' | 2992 | 2949 | 21.34 | |||
4 | A' | 2928 | 2886 | 66.34 | |||
5 | A' | 2908 | 2867 | 40.75 | |||
6 | A' | 1504 | 1483 | 1.81 | |||
7 | A' | 1488 | 1466 | 3.77 | |||
8 | A' | 1474 | 1453 | 4.92 | |||
9 | A' | 1466 | 1445 | 1.99 | |||
10 | A' | 1418 | 1397 | 8.80 | |||
11 | A' | 1383 | 1363 | 8.77 | |||
12 | A' | 1359 | 1340 | 21.62 | |||
13 | A' | 1264 | 1245 | 25.45 | |||
14 | A' | 1129 | 1113 | 27.28 | |||
15 | A' | 1084 | 1069 | 243.88 | |||
16 | A' | 1048 | 1033 | 1.25 | |||
17 | A' | 1004 | 990 | 16.62 | |||
18 | A' | 873 | 861 | 19.59 | |||
19 | A' | 714 | 704 | 48.85 | |||
20 | A' | 470 | 463 | 0.23 | |||
21 | A' | 367 | 362 | 2.38 | |||
22 | A' | 259 | 255 | 3.40 | |||
23 | A' | 118 | 116 | 1.40 | |||
24 | A" | 3115 | 3070 | 10.14 | |||
25 | A" | 3070 | 3026 | 32.29 | |||
26 | A" | 2960 | 2918 | 39.61 | |||
27 | A" | 2937 | 2894 | 68.97 | |||
28 | A" | 1458 | 1437 | 6.29 | |||
29 | A" | 1277 | 1259 | 1.85 | |||
30 | A" | 1272 | 1254 | 0.69 | |||
31 | A" | 1191 | 1174 | 4.16 | |||
32 | A" | 1153 | 1136 | 3.44 | |||
33 | A" | 1038 | 1023 | 1.94 | |||
34 | A" | 814 | 802 | 0.66 | |||
35 | A" | 795 | 783 | 0.16 | |||
36 | A" | 246 | 242 | 0.75 | |||
37 | A" | 141 | 139 | 7.73 | |||
38 | A" | 68 | 67 | 1.78 | |||
39 | A" | 45 | 45 | 0.65 |
A | B | C |
---|---|---|
0.54800 | 0.02847 | 0.02763 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.368 | -0.264 | 0.000 |
Cl2 | -2.672 | 1.008 | 0.000 |
C3 | 0.000 | 0.397 | 0.000 |
C4 | 3.252 | -1.348 | 0.000 |
C5 | 2.305 | -0.162 | 0.000 |
O6 | 0.960 | -0.650 | 0.000 |
H7 | 4.291 | -0.999 | 0.000 |
H8 | -1.514 | -0.873 | 0.893 |
H9 | -1.514 | -0.873 | -0.893 |
H10 | 0.111 | 1.036 | -0.892 |
H11 | 0.111 | 1.036 | 0.892 |
H12 | 3.094 | -1.968 | -0.889 |
H13 | 3.094 | -1.968 | 0.889 |
H14 | 2.471 | 0.470 | 0.890 |
H15 | 2.471 | 0.470 | -0.890 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8222 | 1.5195 | 4.7448 | 3.6742 | 2.3600 | 5.7058 | 1.0909 | 1.0909 | 2.1617 | 2.1617 | 4.8580 | 4.8580 | 4.0084 | 4.0084 | Cl2 | 1.8222 | 2.7412 | 6.3752 | 5.1129 | 3.9933 | 7.2463 | 2.3827 | 2.3827 | 2.9226 | 2.9226 | 6.5496 | 6.5496 | 5.2473 | 5.2473 | C3 | 1.5195 | 2.7412 | 3.6905 | 2.3718 | 1.4214 | 4.5121 | 2.1691 | 2.1691 | 1.1026 | 1.1026 | 3.9948 | 3.9948 | 2.6273 | 2.6273 | C4 | 4.7448 | 6.3752 | 3.6905 | 1.5176 | 2.3950 | 1.0961 | 4.8720 | 4.8720 | 4.0430 | 4.0430 | 1.0949 | 1.0949 | 2.1695 | 2.1695 | C5 | 3.6742 | 5.1129 | 2.3718 | 1.5176 | 1.4305 | 2.1549 | 3.9862 | 3.9862 | 2.6544 | 2.6544 | 2.1621 | 2.1621 | 1.1041 | 1.1041 | O6 | 2.3600 | 3.9933 | 1.4214 | 2.3950 | 1.4305 | 3.3483 | 2.6403 | 2.6403 | 2.0886 | 2.0886 | 2.6606 | 2.6606 | 2.0806 | 2.0806 | H7 | 5.7058 | 7.2463 | 4.5121 | 1.0961 | 2.1549 | 3.3483 | 5.8744 | 5.8744 | 4.7339 | 4.7339 | 1.7778 | 1.7778 | 2.5022 | 2.5022 | H8 | 1.0909 | 2.3827 | 2.1691 | 4.8720 | 3.9862 | 2.6403 | 5.8744 | 1.7866 | 3.0778 | 2.5072 | 5.0607 | 4.7366 | 4.2053 | 4.5678 | H9 | 1.0909 | 2.3827 | 2.1691 | 4.8720 | 3.9862 | 2.6403 | 5.8744 | 1.7866 | 2.5072 | 3.0778 | 4.7366 | 5.0607 | 4.5678 | 4.2053 | H10 | 2.1617 | 2.9226 | 1.1026 | 4.0430 | 2.6544 | 2.0886 | 4.7339 | 3.0778 | 2.5072 | 1.7838 | 4.2341 | 4.5932 | 3.0111 | 2.4272 | H11 | 2.1617 | 2.9226 | 1.1026 | 4.0430 | 2.6544 | 2.0886 | 4.7339 | 2.5072 | 3.0778 | 1.7838 | 4.5932 | 4.2341 | 2.4272 | 3.0111 | H12 | 4.8580 | 6.5496 | 3.9948 | 1.0949 | 2.1621 | 2.6606 | 1.7778 | 5.0607 | 4.7366 | 4.2341 | 4.5932 | 1.7772 | 3.0816 | 2.5165 | H13 | 4.8580 | 6.5496 | 3.9948 | 1.0949 | 2.1621 | 2.6606 | 1.7778 | 4.7366 | 5.0607 | 4.5932 | 4.2341 | 1.7772 | 2.5165 | 3.0816 | H14 | 4.0084 | 5.2473 | 2.6273 | 2.1695 | 1.1041 | 2.0806 | 2.5022 | 4.2053 | 4.5678 | 3.0111 | 2.4272 | 3.0816 | 2.5165 | 1.7801 | H15 | 4.0084 | 5.2473 | 2.6273 | 2.1695 | 1.1041 | 2.0806 | 2.5022 | 4.5678 | 4.2053 | 2.4272 | 3.0111 | 2.5165 | 3.0816 | 1.7801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.689 | C1 | C3 | H10 | 110.039 | |
C1 | C3 | H11 | 110.039 | Cl2 | C1 | C3 | 109.899 | |
Cl2 | C1 | H8 | 107.068 | Cl2 | C1 | H9 | 107.068 | |
C3 | C1 | H8 | 111.337 | C3 | C1 | H9 | 111.337 | |
C3 | O6 | C5 | 112.544 | C4 | C5 | O6 | 108.626 | |
C4 | C5 | H14 | 110.704 | C4 | C5 | H15 | 110.704 | |
C5 | C4 | H7 | 110.018 | C5 | C4 | H12 | 110.663 | |
C5 | C4 | H13 | 110.663 | O6 | C3 | H10 | 111.057 | |
O6 | C3 | H11 | 111.057 | O6 | C5 | H14 | 109.675 | |
O6 | C5 | H15 | 109.675 | H7 | C4 | H12 | 108.466 | |
H7 | C4 | H13 | 108.466 | H8 | C1 | H9 | 109.949 | |
H10 | C3 | H11 | 107.970 | H12 | C4 | H13 | 108.498 | |
H14 | C5 | H15 | 107.445 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.153 | |||
2 | Cl | -0.143 | |||
3 | C | -0.090 | |||
4 | C | -0.295 | |||
5 | C | -0.067 | |||
6 | O | -0.245 | |||
7 | H | 0.104 | |||
8 | H | 0.149 | |||
9 | H | 0.149 | |||
10 | H | 0.096 | |||
11 | H | 0.096 | |||
12 | H | 0.114 | |||
13 | H | 0.114 | |||
14 | H | 0.087 | |||
15 | H | 0.087 |
x | y | z | Total | |
---|---|---|---|---|
2.107 | -0.272 | 0.000 | 2.124 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.302 | -1.646 | 0.000 |
y | -1.646 | 9.320 | 0.000 |
z | 0.000 | 0.000 | 8.054 |
<r2> | 370.567 |
---|---|
(<r2>)1/2 | 19.250 |