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 | -618.143150 |
Energy at 298.15K | -618.152999 |
Nuclear repulsion energy | 218.397160 |
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' | 3086 | 2985 | 36.62 | |||
2 | A' | 3069 | 2968 | 21.07 | |||
3 | A' | 3026 | 2926 | 31.22 | |||
4 | A' | 3020 | 2921 | 17.72 | |||
5 | A' | 3004 | 2905 | 18.80 | |||
6 | A' | 1515 | 1465 | 8.13 | |||
7 | A' | 1502 | 1452 | 1.52 | |||
8 | A' | 1493 | 1444 | 0.72 | |||
9 | A' | 1490 | 1441 | 0.74 | |||
10 | A' | 1419 | 1372 | 1.63 | |||
11 | A' | 1389 | 1343 | 5.02 | |||
12 | A' | 1344 | 1299 | 13.45 | |||
13 | A' | 1269 | 1227 | 14.38 | |||
14 | A' | 1122 | 1085 | 1.82 | |||
15 | A' | 1054 | 1020 | 2.17 | |||
16 | A' | 1019 | 985 | 4.26 | |||
17 | A' | 904 | 874 | 0.51 | |||
18 | A' | 727 | 703 | 48.23 | |||
19 | A' | 396 | 383 | 1.27 | |||
20 | A' | 329 | 318 | 2.91 | |||
21 | A' | 157 | 152 | 1.45 | |||
22 | A" | 3124 | 3021 | 13.18 | |||
23 | A" | 3082 | 2980 | 50.41 | |||
24 | A" | 3061 | 2960 | 9.76 | |||
25 | A" | 3026 | 2927 | 6.35 | |||
26 | A" | 1504 | 1454 | 7.59 | |||
27 | A" | 1330 | 1286 | 0.21 | |||
28 | A" | 1309 | 1266 | 0.50 | |||
29 | A" | 1233 | 1192 | 0.22 | |||
30 | A" | 1103 | 1067 | 0.15 | |||
31 | A" | 934 | 903 | 0.66 | |||
32 | A" | 794 | 767 | 0.00 | |||
33 | A" | 743 | 719 | 3.50 | |||
34 | A" | 251 | 243 | 0.03 | |||
35 | A" | 112 | 109 | 0.22 | |||
36 | A" | 107 | 103 | 1.15 |
A | B | C |
---|---|---|
0.56829 | 0.04354 | 0.04169 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.187 | -0.989 | 0.000 |
H2 | 0.718 | -1.331 | 0.885 |
H3 | 0.718 | -1.331 | -0.885 |
C4 | 0.000 | 0.517 | 0.000 |
H5 | -0.584 | 0.807 | 0.877 |
H6 | -0.584 | 0.807 | -0.877 |
C7 | 1.342 | 1.257 | 0.000 |
H8 | 1.925 | 0.954 | -0.875 |
H9 | 1.925 | 0.954 | 0.875 |
C10 | 1.176 | 2.776 | 0.000 |
H11 | 0.627 | 3.113 | -0.881 |
H12 | 0.627 | 3.113 | 0.881 |
H13 | 2.144 | 3.280 | 0.000 |
Cl14 | -1.397 | -1.867 | 0.000 |
C1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | Cl14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0875 | 1.0875 | 1.5175 | 2.1420 | 2.1420 | 2.5254 | 2.7497 | 2.7497 | 3.8931 | 4.2187 | 4.2187 | 4.6958 | 1.8106 | H2 | 1.0875 | 1.7700 | 2.1714 | 2.5036 | 3.0613 | 2.8053 | 3.1265 | 2.5841 | 4.2267 | 4.7833 | 4.4454 | 4.9067 | 2.3543 | H3 | 1.0875 | 1.7700 | 2.1714 | 3.0613 | 2.5036 | 2.8053 | 2.5841 | 3.1265 | 4.2267 | 4.4454 | 4.7833 | 4.9067 | 2.3543 | C4 | 1.5175 | 2.1714 | 2.1714 | 1.0926 | 1.0926 | 1.5324 | 2.1590 | 2.1590 | 2.5471 | 2.8123 | 2.8123 | 3.4968 | 2.7630 | H5 | 2.1420 | 2.5036 | 3.0613 | 1.0926 | 1.7534 | 2.1634 | 3.0633 | 2.5130 | 2.7829 | 3.1422 | 2.6046 | 3.7844 | 2.9291 | H6 | 2.1420 | 3.0613 | 2.5036 | 1.0926 | 1.7534 | 2.1634 | 2.5130 | 3.0633 | 2.7829 | 2.6046 | 3.1422 | 3.7844 | 2.9291 | C7 | 2.5254 | 2.8053 | 2.8053 | 1.5324 | 2.1634 | 2.1634 | 1.0941 | 1.0941 | 1.5286 | 2.1759 | 2.1759 | 2.1760 | 4.1543 | H8 | 2.7497 | 3.1265 | 2.5841 | 2.1590 | 3.0633 | 2.5130 | 1.0941 | 1.7501 | 2.1558 | 2.5196 | 3.0711 | 2.4946 | 4.4447 | H9 | 2.7497 | 2.5841 | 3.1265 | 2.1590 | 2.5130 | 3.0633 | 1.0941 | 1.7501 | 2.1558 | 3.0711 | 2.5196 | 2.4946 | 4.4447 | C10 | 3.8931 | 4.2267 | 4.2267 | 2.5471 | 2.7829 | 2.7829 | 1.5286 | 2.1558 | 2.1558 | 1.0916 | 1.0916 | 1.0906 | 5.3085 | H11 | 4.2187 | 4.7833 | 4.4454 | 2.8123 | 3.1422 | 2.6046 | 2.1759 | 2.5196 | 3.0711 | 1.0916 | 1.7619 | 1.7621 | 5.4472 | H12 | 4.2187 | 4.4454 | 4.7833 | 2.8123 | 2.6046 | 3.1422 | 2.1759 | 3.0711 | 2.5196 | 1.0916 | 1.7619 | 1.7621 | 5.4472 | H13 | 4.6958 | 4.9067 | 4.9067 | 3.4968 | 3.7844 | 3.7844 | 2.1760 | 2.4946 | 2.4946 | 1.0906 | 1.7621 | 1.7621 | 6.2468 | Cl14 | 1.8106 | 2.3543 | 2.3543 | 2.7630 | 2.9291 | 2.9291 | 4.1543 | 4.4447 | 4.4447 | 5.3085 | 5.4472 | 5.4472 | 6.2468 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C4 | H5 | 109.223 | C1 | C4 | H6 | 109.223 | |
C1 | C4 | C7 | 111.791 | H2 | C1 | H3 | 108.929 | |
H2 | C1 | C4 | 111.869 | H2 | C1 | Cl14 | 105.944 | |
H3 | C1 | C4 | 111.869 | H3 | C1 | Cl14 | 105.944 | |
C4 | C1 | Cl14 | 111.938 | C4 | C7 | H8 | 109.440 | |
C4 | C7 | H9 | 109.440 | C4 | C7 | C10 | 112.633 | |
H5 | C4 | H6 | 106.725 | H5 | C4 | C7 | 109.871 | |
H6 | C4 | C7 | 109.871 | C7 | C10 | H11 | 111.190 | |
C7 | C10 | H12 | 111.190 | C7 | C10 | H13 | 111.260 | |
H8 | C7 | H9 | 106.218 | H8 | C7 | C10 | 109.452 | |
H9 | C7 | C10 | 109.452 | H11 | C10 | H12 | 107.612 | |
H11 | C10 | H13 | 107.705 | H12 | C10 | H13 | 107.705 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.482 | |||
2 | H | 0.192 | |||
3 | H | 0.192 | |||
4 | C | 0.003 | |||
5 | H | 0.169 | |||
6 | H | 0.169 | |||
7 | C | -0.199 | |||
8 | H | 0.154 | |||
9 | H | 0.154 | |||
10 | C | -0.521 | |||
11 | H | 0.150 | |||
12 | H | 0.150 | |||
13 | H | 0.142 | |||
14 | Cl | -0.274 |
x | y | z | Total | |
---|---|---|---|---|
1.899 | 1.428 | 0.000 | 2.376 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 10.135 | 1.664 | 0.000 |
y | 1.664 | 11.294 | 0.000 |
z | 0.000 | 0.000 | 8.246 |
<r2> | 258.363 |
---|---|
(<r2>)1/2 | 16.074 |