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 | -693.187009 |
Energy at 298.15K | |
HF Energy | -693.187009 |
Nuclear repulsion energy | 290.269750 |
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' | 3157 | 3007 | 25.49 | |||
2 | A' | 3136 | 2986 | 13.79 | |||
3 | A' | 3073 | 2927 | 20.31 | |||
4 | A' | 3010 | 2866 | 60.19 | |||
5 | A' | 2996 | 2853 | 38.84 | |||
6 | A' | 1532 | 1459 | 3.22 | |||
7 | A' | 1514 | 1442 | 3.63 | |||
8 | A' | 1502 | 1430 | 5.40 | |||
9 | A' | 1496 | 1424 | 4.73 | |||
10 | A' | 1461 | 1391 | 10.48 | |||
11 | A' | 1418 | 1350 | 26.16 | |||
12 | A' | 1391 | 1325 | 12.68 | |||
13 | A' | 1298 | 1236 | 20.04 | |||
14 | A' | 1204 | 1146 | 248.13 | |||
15 | A' | 1166 | 1110 | 21.50 | |||
16 | A' | 1090 | 1038 | 4.38 | |||
17 | A' | 1067 | 1016 | 15.79 | |||
18 | A' | 915 | 871 | 12.82 | |||
19 | A' | 782 | 745 | 46.75 | |||
20 | A' | 487 | 464 | 0.64 | |||
21 | A' | 385 | 366 | 2.54 | |||
22 | A' | 270 | 257 | 3.33 | |||
23 | A' | 122 | 116 | 1.36 | |||
24 | A" | 3207 | 3054 | 4.70 | |||
25 | A" | 3166 | 3015 | 25.75 | |||
26 | A" | 3054 | 2908 | 27.74 | |||
27 | A" | 3034 | 2890 | 66.97 | |||
28 | A" | 1490 | 1419 | 8.32 | |||
29 | A" | 1313 | 1250 | 4.23 | |||
30 | A" | 1302 | 1240 | 0.38 | |||
31 | A" | 1222 | 1164 | 4.73 | |||
32 | A" | 1179 | 1123 | 4.45 | |||
33 | A" | 1066 | 1015 | 2.40 | |||
34 | A" | 818 | 779 | 0.65 | |||
35 | A" | 799 | 761 | 0.12 | |||
36 | A" | 226 | 215 | 1.30 | |||
37 | A" | 141 | 135 | 9.09 | |||
38 | A" | 56 | 54 | 0.01 | |||
39 | A" | 54i | 51i | 2.37 |
A | B | C |
---|---|---|
0.55345 | 0.02888 | 0.02803 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.361 | -0.267 | 0.000 |
Cl2 | -2.674 | 0.960 | 0.000 |
C3 | 0.000 | 0.408 | 0.000 |
C4 | 3.246 | -1.318 | 0.000 |
C5 | 2.300 | -0.133 | 0.000 |
O6 | 0.967 | -0.617 | 0.000 |
H7 | 4.285 | -0.977 | 0.000 |
H8 | -1.485 | -0.884 | 0.890 |
H9 | -1.485 | -0.884 | -0.890 |
H10 | 0.109 | 1.046 | -0.890 |
H11 | 0.109 | 1.046 | 0.890 |
H12 | 3.082 | -1.935 | -0.887 |
H13 | 3.082 | -1.935 | 0.887 |
H14 | 2.461 | 0.497 | 0.889 |
H15 | 2.461 | 0.497 | -0.889 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7973 | 1.5193 | 4.7251 | 3.6634 | 2.3542 | 5.6908 | 1.0899 | 1.0899 | 2.1622 | 2.1622 | 4.8281 | 4.8281 | 3.9976 | 3.9976 | Cl2 | 1.7973 | 2.7306 | 6.3433 | 5.0930 | 3.9683 | 7.2242 | 2.3680 | 2.3680 | 2.9231 | 2.9231 | 6.5043 | 6.5043 | 5.2323 | 5.2323 | C3 | 1.5193 | 2.7306 | 3.6764 | 2.3629 | 1.4097 | 4.5037 | 2.1603 | 2.1603 | 1.1002 | 1.1002 | 3.9722 | 3.9722 | 2.6181 | 2.6181 | C4 | 4.7251 | 6.3433 | 3.6764 | 1.5162 | 2.3841 | 1.0942 | 4.8330 | 4.8330 | 4.0275 | 4.0275 | 1.0930 | 1.0930 | 2.1676 | 2.1676 | C5 | 3.6634 | 5.0930 | 2.3629 | 1.5162 | 1.4183 | 2.1572 | 3.9599 | 3.9599 | 2.6427 | 2.6427 | 2.1556 | 2.1556 | 1.1010 | 1.1010 | O6 | 2.3542 | 3.9683 | 1.4097 | 2.3841 | 1.4183 | 3.3378 | 2.6218 | 2.6218 | 2.0724 | 2.0724 | 2.6452 | 2.6452 | 2.0648 | 2.0648 | H7 | 5.6908 | 7.2242 | 4.5037 | 1.0942 | 2.1572 | 3.3378 | 5.8391 | 5.8391 | 4.7252 | 4.7252 | 1.7758 | 1.7758 | 2.5077 | 2.5077 | H8 | 1.0899 | 2.3680 | 2.1603 | 4.8330 | 3.9599 | 2.6218 | 5.8391 | 1.7794 | 3.0710 | 2.5026 | 5.0118 | 4.6863 | 4.1805 | 4.5431 | H9 | 1.0899 | 2.3680 | 2.1603 | 4.8330 | 3.9599 | 2.6218 | 5.8391 | 1.7794 | 2.5026 | 3.0710 | 4.6863 | 5.0118 | 4.5431 | 4.1805 | H10 | 2.1622 | 2.9231 | 1.1002 | 4.0275 | 2.6427 | 2.0724 | 4.7252 | 3.0710 | 2.5026 | 1.7805 | 4.2103 | 4.5701 | 3.0000 | 2.4157 | H11 | 2.1622 | 2.9231 | 1.1002 | 4.0275 | 2.6427 | 2.0724 | 4.7252 | 2.5026 | 3.0710 | 1.7805 | 4.5701 | 4.2103 | 2.4157 | 3.0000 | H12 | 4.8281 | 6.5043 | 3.9722 | 1.0930 | 2.1556 | 2.6452 | 1.7758 | 5.0118 | 4.6863 | 4.2103 | 4.5701 | 1.7742 | 3.0746 | 2.5099 | H13 | 4.8281 | 6.5043 | 3.9722 | 1.0930 | 2.1556 | 2.6452 | 1.7758 | 4.6863 | 5.0118 | 4.5701 | 4.2103 | 1.7742 | 2.5099 | 3.0746 | H14 | 3.9976 | 5.2323 | 2.6181 | 2.1676 | 1.1010 | 2.0648 | 2.5077 | 4.1805 | 4.5431 | 3.0000 | 2.4157 | 3.0746 | 2.5099 | 1.7774 | H15 | 3.9976 | 5.2323 | 2.6181 | 2.1676 | 1.1010 | 2.0648 | 2.5077 | 4.5431 | 4.1805 | 2.4157 | 3.0000 | 2.5099 | 3.0746 | 1.7774 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.918 | C1 | C3 | H10 | 110.239 | |
C1 | C3 | H11 | 110.239 | Cl2 | C1 | C3 | 110.553 | |
Cl2 | C1 | H8 | 107.672 | Cl2 | C1 | H9 | 107.672 | |
C3 | C1 | H8 | 110.702 | C3 | C1 | H9 | 110.702 | |
C3 | O6 | C5 | 113.339 | C4 | C5 | O6 | 108.622 | |
C4 | C5 | H14 | 110.836 | C4 | C5 | H15 | 110.836 | |
C5 | C4 | H7 | 110.422 | C5 | C4 | H12 | 110.361 | |
C5 | C4 | H13 | 110.361 | O6 | C3 | H10 | 110.716 | |
O6 | C3 | H11 | 110.716 | O6 | C5 | H14 | 109.441 | |
O6 | C5 | H15 | 109.441 | H7 | C4 | H12 | 108.568 | |
H7 | C4 | H13 | 108.568 | H8 | C1 | H9 | 109.441 | |
H10 | C3 | H11 | 108.029 | H12 | C4 | H13 | 108.501 | |
H14 | C5 | H15 | 107.645 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.402 | |||
2 | Cl | -0.041 | |||
3 | C | -0.175 | |||
4 | C | -0.604 | |||
5 | C | 0.089 | |||
6 | O | -0.355 | |||
7 | H | 0.159 | |||
8 | H | 0.214 | |||
9 | H | 0.214 | |||
10 | H | 0.148 | |||
11 | H | 0.148 | |||
12 | H | 0.173 | |||
13 | H | 0.173 | |||
14 | H | 0.130 | |||
15 | H | 0.130 |
x | y | z | Total | |
---|---|---|---|---|
2.227 | -0.194 | 0.000 | 2.236 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.475 | -1.351 | 0.000 |
y | -1.351 | 9.056 | 0.000 |
z | 0.000 | 0.000 | 7.907 |
<r2> | 365.778 |
---|---|
(<r2>)1/2 | 19.125 |