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 | -692.838056 |
Energy at 298.15K | -692.848200 |
Nuclear repulsion energy | 288.618749 |
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' | 3059 | 3031 | 22.96 | |||
2 | A' | 3028 | 3001 | 16.17 | |||
3 | A' | 2981 | 2954 | 17.27 | |||
4 | A' | 2901 | 2875 | 63.90 | |||
5 | A' | 2887 | 2861 | 33.51 | |||
6 | A' | 1483 | 1469 | 3.02 | |||
7 | A' | 1465 | 1452 | 3.06 | |||
8 | A' | 1453 | 1439 | 5.26 | |||
9 | A' | 1441 | 1428 | 2.28 | |||
10 | A' | 1396 | 1383 | 11.41 | |||
11 | A' | 1355 | 1343 | 13.93 | |||
12 | A' | 1332 | 1320 | 16.13 | |||
13 | A' | 1245 | 1233 | 19.74 | |||
14 | A' | 1124 | 1114 | 72.73 | |||
15 | A' | 1104 | 1094 | 190.18 | |||
16 | A' | 1050 | 1040 | 1.34 | |||
17 | A' | 1013 | 1004 | 17.71 | |||
18 | A' | 874 | 866 | 15.84 | |||
19 | A' | 739 | 733 | 45.61 | |||
20 | A' | 464 | 460 | 0.46 | |||
21 | A' | 365 | 361 | 2.40 | |||
22 | A' | 257 | 255 | 3.22 | |||
23 | A' | 118 | 116 | 1.42 | |||
24 | A" | 3091 | 3063 | 8.13 | |||
25 | A" | 3059 | 3031 | 26.09 | |||
26 | A" | 2933 | 2906 | 30.46 | |||
27 | A" | 2914 | 2888 | 74.93 | |||
28 | A" | 1432 | 1419 | 8.03 | |||
29 | A" | 1255 | 1244 | 1.87 | |||
30 | A" | 1253 | 1241 | 1.75 | |||
31 | A" | 1176 | 1166 | 4.01 | |||
32 | A" | 1137 | 1127 | 4.28 | |||
33 | A" | 1029 | 1020 | 4.05 | |||
34 | A" | 800 | 793 | 1.26 | |||
35 | A" | 785 | 777 | 0.58 | |||
36 | A" | 243 | 241 | 0.80 | |||
37 | A" | 142 | 141 | 6.63 | |||
38 | A" | 76 | 76 | 2.25 | |||
39 | A" | 53 | 52 | 0.45 |
A | B | C |
---|---|---|
0.54712 | 0.02859 | 0.02774 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.360 | -0.273 | 0.000 |
Cl2 | -2.684 | 0.959 | 0.000 |
C3 | 0.000 | 0.410 | 0.000 |
C4 | 3.257 | -1.310 | 0.000 |
C5 | 2.306 | -0.126 | 0.000 |
O6 | 0.968 | -0.628 | 0.000 |
H7 | 4.302 | -0.964 | 0.000 |
H8 | -1.488 | -0.891 | 0.896 |
H9 | -1.488 | -0.891 | -0.896 |
H10 | 0.102 | 1.055 | -0.896 |
H11 | 0.102 | 1.055 | 0.896 |
H12 | 3.096 | -1.933 | -0.892 |
H13 | 3.096 | -1.933 | 0.892 |
H14 | 2.469 | 0.511 | 0.894 |
H15 | 2.469 | 0.511 | -0.894 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8088 | 1.5212 | 4.7317 | 3.6684 | 2.3547 | 5.7033 | 1.0967 | 1.0967 | 2.1686 | 2.1686 | 4.8377 | 4.8377 | 4.0092 | 4.0092 | Cl2 | 1.8088 | 2.7397 | 6.3596 | 5.1066 | 3.9821 | 7.2456 | 2.3787 | 2.3787 | 2.9282 | 2.9282 | 6.5244 | 6.5244 | 5.2495 | 5.2495 | C3 | 1.5212 | 2.7397 | 3.6831 | 2.3674 | 1.4192 | 4.5157 | 2.1702 | 2.1702 | 1.1090 | 1.1090 | 3.9836 | 3.9836 | 2.6281 | 2.6281 | C4 | 4.7317 | 6.3596 | 3.6831 | 1.5182 | 2.3883 | 1.1004 | 4.8470 | 4.8470 | 4.0435 | 4.0435 | 1.0998 | 1.0998 | 2.1758 | 2.1758 | C5 | 3.6684 | 5.1066 | 2.3674 | 1.5182 | 1.4287 | 2.1644 | 3.9726 | 3.9726 | 2.6563 | 2.6563 | 2.1641 | 2.1641 | 1.1099 | 1.1099 | O6 | 2.3547 | 3.9821 | 1.4192 | 2.3883 | 1.4287 | 3.3504 | 2.6278 | 2.6278 | 2.0944 | 2.0944 | 2.6506 | 2.6506 | 2.0856 | 2.0856 | H7 | 5.7033 | 7.2456 | 4.5157 | 1.1004 | 2.1644 | 3.3504 | 5.8591 | 5.8591 | 4.7452 | 4.7452 | 1.7856 | 1.7856 | 2.5162 | 2.5162 | H8 | 1.0967 | 2.3787 | 2.1702 | 4.8470 | 3.9726 | 2.6278 | 5.8591 | 1.7929 | 3.0871 | 2.5135 | 5.0293 | 4.7007 | 4.1983 | 4.5641 | H9 | 1.0967 | 2.3787 | 2.1702 | 4.8470 | 3.9726 | 2.6278 | 5.8591 | 1.7929 | 2.5135 | 3.0871 | 4.7007 | 5.0293 | 4.5641 | 4.1983 | H10 | 2.1686 | 2.9282 | 1.1090 | 4.0435 | 2.6563 | 2.0944 | 4.7452 | 3.0871 | 2.5135 | 1.7918 | 4.2302 | 4.5923 | 3.0172 | 2.4291 | H11 | 2.1686 | 2.9282 | 1.1090 | 4.0435 | 2.6563 | 2.0944 | 4.7452 | 2.5135 | 3.0871 | 1.7918 | 4.5923 | 4.2302 | 2.4291 | 3.0172 | H12 | 4.8377 | 6.5244 | 3.9836 | 1.0998 | 2.1641 | 2.6506 | 1.7856 | 5.0293 | 4.7007 | 4.2302 | 4.5923 | 1.7830 | 3.0909 | 2.5231 | H13 | 4.8377 | 6.5244 | 3.9836 | 1.0998 | 2.1641 | 2.6506 | 1.7856 | 4.7007 | 5.0293 | 4.5923 | 4.2302 | 1.7830 | 2.5231 | 3.0909 | H14 | 4.0092 | 5.2495 | 2.6281 | 2.1758 | 1.1099 | 2.0856 | 2.5162 | 4.1983 | 4.5641 | 3.0172 | 2.4291 | 3.0909 | 2.5231 | 1.7876 | H15 | 4.0092 | 5.2495 | 2.6281 | 2.1758 | 1.1099 | 2.0856 | 2.5162 | 4.5641 | 4.1983 | 2.4291 | 3.0172 | 2.5231 | 3.0909 | 1.7876 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.359 | C1 | C3 | H10 | 110.089 | |
C1 | C3 | H11 | 110.089 | Cl2 | C1 | C3 | 110.420 | |
Cl2 | C1 | H8 | 107.364 | Cl2 | C1 | H9 | 107.364 | |
C3 | C1 | H8 | 110.955 | C3 | C1 | H9 | 110.955 | |
C3 | O6 | C5 | 112.461 | C4 | C5 | O6 | 108.243 | |
C4 | C5 | H14 | 110.812 | C4 | C5 | H15 | 110.812 | |
C5 | C4 | H7 | 110.480 | C5 | C4 | H12 | 110.489 | |
C5 | C4 | H13 | 110.489 | O6 | C3 | H10 | 111.278 | |
O6 | C3 | H11 | 111.278 | O6 | C5 | H14 | 109.847 | |
O6 | C5 | H15 | 109.847 | H7 | C4 | H12 | 108.500 | |
H7 | C4 | H13 | 108.500 | H8 | C1 | H9 | 109.653 | |
H10 | C3 | H11 | 107.764 | H12 | C4 | H13 | 108.312 | |
H14 | C5 | H15 | 107.282 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.349 | |||
2 | Cl | -0.100 | |||
3 | C | -0.025 | |||
4 | C | -0.350 | |||
5 | C | -0.063 | |||
6 | O | -0.333 | |||
7 | H | 0.121 | |||
8 | H | 0.188 | |||
9 | H | 0.188 | |||
10 | H | 0.123 | |||
11 | H | 0.123 | |||
12 | H | 0.131 | |||
13 | H | 0.131 | |||
14 | H | 0.108 | |||
15 | H | 0.108 |
x | y | z | Total | |
---|---|---|---|---|
2.162 | -0.325 | 0.000 | 2.187 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.236 | -1.725 | 0.000 |
y | -1.725 | 8.964 | 0.000 |
z | 0.000 | 0.000 | 7.503 |
<r2> | 369.582 |
---|---|
(<r2>)1/2 | 19.225 |