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 | -657.249611 |
Energy at 298.15K | -657.261426 |
Nuclear repulsion energy | 278.852816 |
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' | 3021 | 3015 | 41.13 | |||
2 | A' | 3007 | 3002 | 25.28 | |||
3 | A' | 2967 | 2962 | 26.16 | |||
4 | A' | 2952 | 2946 | 47.31 | |||
5 | A' | 2946 | 2941 | 27.27 | |||
6 | A' | 2933 | 2927 | 9.87 | |||
7 | A' | 1453 | 1450 | 6.33 | |||
8 | A' | 1441 | 1438 | 0.08 | |||
9 | A' | 1430 | 1427 | 0.80 | |||
10 | A' | 1428 | 1425 | 1.01 | |||
11 | A' | 1423 | 1421 | 0.28 | |||
12 | A' | 1358 | 1356 | 1.75 | |||
13 | A' | 1336 | 1334 | 0.62 | |||
14 | A' | 1314 | 1311 | 14.51 | |||
15 | A' | 1260 | 1258 | 10.48 | |||
16 | A' | 1197 | 1194 | 13.89 | |||
17 | A' | 1086 | 1084 | 1.04 | |||
18 | A' | 1026 | 1024 | 1.26 | |||
19 | A' | 1011 | 1009 | 8.29 | |||
20 | A' | 976 | 974 | 0.23 | |||
21 | A' | 873 | 871 | 1.22 | |||
22 | A' | 676 | 674 | 52.93 | |||
23 | A' | 436 | 435 | 5.16 | |||
24 | A' | 333 | 332 | 0.76 | |||
25 | A' | 250 | 250 | 2.36 | |||
26 | A' | 117 | 117 | 1.33 | |||
27 | A" | 3069 | 3063 | 14.69 | |||
28 | A" | 3015 | 3009 | 80.37 | |||
29 | A" | 3007 | 3001 | 10.97 | |||
30 | A" | 2980 | 2974 | 17.25 | |||
31 | A" | 2957 | 2951 | 2.58 | |||
32 | A" | 1438 | 1436 | 6.29 | |||
33 | A" | 1283 | 1281 | 0.60 | |||
34 | A" | 1275 | 1273 | 0.21 | |||
35 | A" | 1238 | 1236 | 0.10 | |||
36 | A" | 1174 | 1172 | 0.14 | |||
37 | A" | 1056 | 1054 | 0.55 | |||
38 | A" | 938 | 936 | 0.00 | |||
39 | A" | 817 | 815 | 0.75 | |||
40 | A" | 736 | 734 | 0.07 | |||
41 | A" | 709 | 707 | 3.29 | |||
42 | A" | 236 | 235 | 0.00 | |||
43 | A" | 144 | 144 | 0.37 | |||
44 | A" | 93 | 93 | 0.22 | |||
45 | A" | 68 | 68 | 1.39 |
A | B | C |
---|---|---|
0.49050 | 0.02548 | 0.02480 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.505 | 0.095 | 0.000 |
Cl2 | -2.490 | 1.665 | 0.000 |
C3 | 0.000 | 0.371 | 0.000 |
C4 | 0.820 | -0.942 | 0.000 |
C5 | 2.346 | -0.698 | 0.000 |
C6 | 3.170 | -2.002 | 0.000 |
H7 | 4.255 | -1.788 | 0.000 |
H8 | -1.828 | -0.452 | 0.900 |
H9 | -1.828 | -0.452 | -0.900 |
H10 | 0.259 | 0.976 | -0.889 |
H11 | 0.259 | 0.976 | 0.889 |
H12 | 0.549 | -1.549 | 0.887 |
H13 | 0.549 | -1.549 | -0.887 |
H14 | 2.616 | -0.090 | 0.886 |
H15 | 2.616 | -0.090 | -0.886 |
H16 | 2.948 | -2.616 | 0.894 |
H17 | 2.948 | -2.616 | -0.894 |
C1 | Cl2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8537 | 1.5300 | 2.5457 | 3.9317 | 5.1237 | 6.0600 | 1.1019 | 1.1019 | 2.1633 | 2.1633 | 2.7763 | 2.7763 | 4.2194 | 4.2194 | 5.2889 | 5.2889 | Cl2 | 1.8537 | 2.8063 | 4.2135 | 5.3826 | 6.7444 | 7.5779 | 2.3939 | 2.3939 | 2.9708 | 2.9708 | 4.5115 | 4.5115 | 5.4719 | 5.4719 | 6.9783 | 6.9783 | C3 | 1.5300 | 2.8063 | 1.5480 | 2.5781 | 3.9600 | 4.7717 | 2.1980 | 2.1980 | 1.1063 | 1.1063 | 2.1855 | 2.1855 | 2.8005 | 2.8005 | 4.2908 | 4.2908 | C4 | 2.5457 | 4.2135 | 1.5480 | 1.5452 | 2.5780 | 3.5376 | 2.8399 | 2.8399 | 2.1871 | 2.1871 | 1.1092 | 1.1092 | 2.1764 | 2.1764 | 2.8510 | 2.8510 | C5 | 3.9317 | 5.3826 | 2.5781 | 1.5452 | 1.5428 | 2.1986 | 4.2774 | 4.2774 | 2.8190 | 2.8190 | 2.1778 | 2.1778 | 1.1082 | 1.1082 | 2.2001 | 2.2001 | C6 | 5.1237 | 6.7444 | 3.9600 | 2.5780 | 1.5428 | 1.1056 | 5.3101 | 5.3101 | 4.2582 | 4.2582 | 2.8043 | 2.8043 | 2.1791 | 2.1791 | 1.1069 | 1.1069 | H7 | 6.0600 | 7.5779 | 4.7717 | 3.5376 | 2.1986 | 1.1056 | 6.2931 | 6.2931 | 4.9395 | 4.9395 | 3.8185 | 3.8185 | 2.5213 | 2.5213 | 1.7867 | 1.7867 | H8 | 1.1019 | 2.3939 | 2.1980 | 2.8399 | 4.2774 | 5.3101 | 6.2931 | 1.8002 | 3.0985 | 2.5297 | 2.6181 | 3.1701 | 4.4593 | 4.8039 | 5.2434 | 5.5417 | H9 | 1.1019 | 2.3939 | 2.1980 | 2.8399 | 4.2774 | 5.3101 | 6.2931 | 1.8002 | 2.5297 | 3.0985 | 3.1701 | 2.6181 | 4.8039 | 4.4593 | 5.5417 | 5.2434 | H10 | 2.1633 | 2.9708 | 1.1063 | 2.1871 | 2.8190 | 4.2582 | 4.9395 | 3.0985 | 2.5297 | 1.7782 | 3.1012 | 2.5419 | 3.1375 | 2.5867 | 4.8279 | 4.4867 | H11 | 2.1633 | 2.9708 | 1.1063 | 2.1871 | 2.8190 | 4.2582 | 4.9395 | 2.5297 | 3.0985 | 1.7782 | 2.5419 | 3.1012 | 2.5867 | 3.1375 | 4.4867 | 4.8279 | H12 | 2.7763 | 4.5115 | 2.1855 | 1.1092 | 2.1778 | 2.8043 | 3.8185 | 2.6181 | 3.1701 | 3.1012 | 2.5419 | 1.7749 | 2.5305 | 3.0903 | 2.6254 | 3.1726 | H13 | 2.7763 | 4.5115 | 2.1855 | 1.1092 | 2.1778 | 2.8043 | 3.8185 | 3.1701 | 2.6181 | 2.5419 | 3.1012 | 1.7749 | 3.0903 | 2.5305 | 3.1726 | 2.6254 | H14 | 4.2194 | 5.4719 | 2.8005 | 2.1764 | 1.1082 | 2.1791 | 2.5213 | 4.4593 | 4.8039 | 3.1375 | 2.5867 | 2.5305 | 3.0903 | 1.7729 | 2.5477 | 3.1080 | H15 | 4.2194 | 5.4719 | 2.8005 | 2.1764 | 1.1082 | 2.1791 | 2.5213 | 4.8039 | 4.4593 | 2.5867 | 3.1375 | 3.0903 | 2.5305 | 1.7729 | 3.1080 | 2.5477 | H16 | 5.2889 | 6.9783 | 4.2908 | 2.8510 | 2.2001 | 1.1069 | 1.7867 | 5.2434 | 5.5417 | 4.8279 | 4.4867 | 2.6254 | 3.1726 | 2.5477 | 3.1080 | 1.7873 | H17 | 5.2889 | 6.9783 | 4.2908 | 2.8510 | 2.2001 | 1.1069 | 1.7867 | 5.5417 | 5.2434 | 4.4867 | 4.8279 | 3.1726 | 2.6254 | 3.1080 | 2.5477 | 1.7873 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 111.595 | C1 | C3 | H10 | 109.231 | |
C1 | C3 | H11 | 109.231 | Cl2 | C1 | C3 | 111.711 | |
Cl2 | C1 | H8 | 105.337 | Cl2 | C1 | H9 | 105.337 | |
C3 | C1 | H8 | 112.236 | C3 | C1 | H9 | 112.236 | |
C3 | C4 | C5 | 112.914 | C3 | C4 | H12 | 109.560 | |
C3 | C4 | H13 | 109.560 | C4 | C3 | H10 | 109.851 | |
C4 | C3 | H11 | 109.851 | C4 | C5 | C6 | 113.204 | |
C4 | C5 | H14 | 109.102 | C4 | C5 | H15 | 109.102 | |
C5 | C4 | H12 | 109.155 | C5 | C4 | H13 | 109.155 | |
C5 | C6 | H7 | 111.159 | C5 | C6 | H16 | 111.199 | |
C5 | C6 | H17 | 111.199 | C6 | C5 | H14 | 109.478 | |
C6 | C5 | H15 | 109.478 | H7 | C6 | H16 | 107.716 | |
H7 | C6 | H17 | 107.716 | H8 | C1 | H9 | 109.542 | |
H10 | C3 | H11 | 106.966 | H12 | C4 | H13 | 106.278 | |
H14 | C5 | H15 | 106.238 | H16 | C6 | H17 | 107.678 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.724 | |||
2 | Cl | -0.076 | |||
3 | C | 1.160 | |||
4 | C | 1.049 | |||
5 | C | 1.229 | |||
6 | C | 0.986 | |||
7 | H | -0.345 | |||
8 | H | -0.356 | |||
9 | H | -0.356 | |||
10 | H | -0.501 | |||
11 | H | -0.501 | |||
12 | H | -0.614 | |||
13 | H | -0.614 | |||
14 | H | -0.552 | |||
15 | H | -0.552 | |||
16 | H | -0.340 | |||
17 | H | -0.340 |
x | y | z | Total | |
---|---|---|---|---|
1.707 | -1.844 | 0.000 | 2.512 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.761 | -2.473 | 0.000 |
y | -2.473 | 12.953 | 0.000 |
z | 0.000 | 0.000 | 10.327 |
<r2> | 416.438 |
---|---|
(<r2>)1/2 | 20.407 |