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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -615.865514 |
Energy at 298.15K | -615.872911 |
HF Energy | -615.060668 |
Nuclear repulsion energy | 208.144289 |
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 | 3279 | 3106 | 12.99 | |||
2 | A | 3207 | 3037 | 3.16 | |||
3 | A | 3199 | 3030 | 9.47 | |||
4 | A | 3179 | 3011 | 7.40 | |||
5 | A | 3137 | 2971 | 21.91 | |||
6 | A | 3125 | 2960 | 9.31 | |||
7 | A | 3077 | 2915 | 15.82 | |||
8 | A | 1709 | 1619 | 4.36 | |||
9 | A | 1518 | 1438 | 4.45 | |||
10 | A | 1513 | 1433 | 14.96 | |||
11 | A | 1480 | 1402 | 5.38 | |||
12 | A | 1394 | 1320 | 1.68 | |||
13 | A | 1383 | 1310 | 33.35 | |||
14 | A | 1337 | 1266 | 1.77 | |||
15 | A | 1290 | 1222 | 0.16 | |||
16 | A | 1227 | 1162 | 0.21 | |||
17 | A | 1165 | 1103 | 2.13 | |||
18 | A | 1070 | 1013 | 3.20 | |||
19 | A | 1032 | 978 | 17.53 | |||
20 | A | 1023 | 969 | 14.44 | |||
21 | A | 931 | 882 | 13.82 | |||
22 | A | 918 | 870 | 45.72 | |||
23 | A | 845 | 800 | 5.17 | |||
24 | A | 720 | 682 | 19.32 | |||
25 | A | 671 | 636 | 15.22 | |||
26 | A | 461 | 437 | 1.60 | |||
27 | A | 369 | 349 | 0.44 | |||
28 | A | 258 | 244 | 1.55 | |||
29 | A | 136 | 129 | 1.73 | |||
30 | A | 82 | 77 | 0.15 |
A | B | C |
---|---|---|
0.33619 | 0.06297 | 0.05708 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.224 | -1.291 | -0.425 |
C2 | 1.407 | -0.423 | 0.226 |
H3 | 3.145 | 0.557 | -0.488 |
C4 | 2.655 | -0.384 | -0.255 |
H5 | 0.259 | 0.837 | 1.522 |
C6 | 0.569 | 0.795 | 0.473 |
H7 | -1.214 | 1.786 | -0.260 |
H8 | -0.415 | 0.735 | -1.455 |
C9 | -0.675 | 0.849 | -0.402 |
H10 | 0.950 | -1.384 | 0.455 |
H11 | 1.161 | 1.695 | 0.269 |
Cl12 | -1.814 | -0.468 | 0.008 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | Cl12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.1167 | 1.8509 | 1.0843 | 4.1366 | 3.4941 | 5.4031 | 4.2906 | 4.4481 | 2.4397 | 3.6954 | 5.1234 | C2 | 2.1167 | 2.1200 | 1.3386 | 2.1412 | 1.4992 | 3.4621 | 2.7359 | 2.5195 | 1.0878 | 2.1332 | 3.2285 | H3 | 1.8509 | 2.1200 | 1.0863 | 3.5285 | 2.7599 | 4.5348 | 3.6936 | 3.8324 | 3.0780 | 2.4095 | 5.0884 | C4 | 1.0843 | 1.3386 | 1.0863 | 3.2233 | 2.5044 | 4.4360 | 3.4810 | 3.5541 | 2.1000 | 2.6133 | 4.4778 | H5 | 4.1366 | 2.1412 | 3.5285 | 3.2233 | 1.0954 | 2.4998 | 3.0541 | 2.1393 | 2.5593 | 1.7670 | 2.8800 | C6 | 3.4941 | 1.4992 | 2.7599 | 2.5044 | 1.0954 | 2.1673 | 2.1648 | 1.5217 | 2.2126 | 1.0964 | 2.7370 | H7 | 5.4031 | 3.4621 | 4.5348 | 4.4360 | 2.4998 | 2.1673 | 1.7805 | 1.0902 | 3.9047 | 2.4348 | 2.3482 | H8 | 4.2906 | 2.7359 | 3.6936 | 3.4810 | 3.0541 | 2.1648 | 1.7805 | 1.0900 | 3.1621 | 2.5254 | 2.3540 | C9 | 4.4481 | 2.5195 | 3.8324 | 3.5541 | 2.1393 | 1.5217 | 1.0902 | 1.0900 | 2.8921 | 2.1300 | 1.7891 | H10 | 2.4397 | 1.0878 | 3.0780 | 2.1000 | 2.5593 | 2.2126 | 3.9047 | 3.1621 | 2.8921 | 3.0922 | 2.9465 | H11 | 3.6954 | 2.1332 | 2.4095 | 2.6133 | 1.7670 | 1.0964 | 2.4348 | 2.5254 | 2.1300 | 3.0922 | 3.6878 | Cl12 | 5.1234 | 3.2285 | 5.0884 | 4.4778 | 2.8800 | 2.7370 | 2.3482 | 2.3540 | 1.7891 | 2.9465 | 3.6878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | C2 | 121.410 | H1 | C4 | H3 | 117.020 | |
C2 | C4 | H3 | 121.570 | C2 | C6 | H5 | 110.258 | |
C2 | C6 | C9 | 113.027 | C2 | C6 | H11 | 109.571 | |
C4 | C2 | C6 | 123.798 | C4 | C2 | H10 | 119.514 | |
H5 | C6 | C9 | 108.564 | H5 | C6 | H11 | 107.450 | |
C6 | C2 | H10 | 116.687 | C6 | C9 | H7 | 111.080 | |
C6 | C9 | H8 | 110.885 | C6 | C9 | Cl12 | 111.263 | |
H7 | C9 | H8 | 109.511 | H7 | C9 | Cl12 | 106.757 | |
H8 | C9 | Cl12 | 107.183 | C9 | C6 | H11 | 107.789 |