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 | -234.492631 |
Energy at 298.15K | -234.504657 |
Nuclear repulsion energy | 236.663642 |
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 | 3159 | 3030 | 38.92 | |||
2 | A | 3149 | 3022 | 22.46 | |||
3 | A | 3139 | 3012 | 25.59 | |||
4 | A | 3132 | 3005 | 3.86 | |||
5 | A | 3127 | 3000 | 33.99 | |||
6 | A | 3095 | 2969 | 19.35 | |||
7 | A | 3091 | 2965 | 10.04 | |||
8 | A | 3085 | 2959 | 18.45 | |||
9 | A | 3056 | 2932 | 23.89 | |||
10 | A | 3046 | 2922 | 21.49 | |||
11 | A | 3042 | 2918 | 22.23 | |||
12 | A | 3040 | 2916 | 31.83 | |||
13 | A | 1752 | 1681 | 1.03 | |||
14 | A | 1564 | 1500 | 6.71 | |||
15 | A | 1563 | 1500 | 15.84 | |||
16 | A | 1555 | 1492 | 6.36 | |||
17 | A | 1550 | 1487 | 21.17 | |||
18 | A | 1547 | 1484 | 0.74 | |||
19 | A | 1545 | 1483 | 5.17 | |||
20 | A | 1532 | 1470 | 2.69 | |||
21 | A | 1463 | 1404 | 11.26 | |||
22 | A | 1450 | 1391 | 5.91 | |||
23 | A | 1444 | 1385 | 6.36 | |||
24 | A | 1424 | 1366 | 1.01 | |||
25 | A | 1367 | 1311 | 1.16 | |||
26 | A | 1317 | 1263 | 0.08 | |||
27 | A | 1246 | 1195 | 3.49 | |||
28 | A | 1162 | 1115 | 3.96 | |||
29 | A | 1122 | 1077 | 15.87 | |||
30 | A | 1105 | 1060 | 1.01 | |||
31 | A | 1097 | 1052 | 0.12 | |||
32 | A | 1073 | 1029 | 3.19 | |||
33 | A | 1019 | 978 | 5.23 | |||
34 | A | 1000 | 959 | 10.23 | |||
35 | A | 935 | 897 | 1.34 | |||
36 | A | 870 | 835 | 20.70 | |||
37 | A | 808 | 776 | 2.92 | |||
38 | A | 756 | 726 | 2.69 | |||
39 | A | 564 | 541 | 6.78 | |||
40 | A | 499 | 478 | 4.33 | |||
41 | A | 395 | 379 | 0.84 | |||
42 | A | 319 | 306 | 0.55 | |||
43 | A | 313 | 300 | 0.22 | |||
44 | A | 222 | 213 | 0.14 | |||
45 | A | 194 | 186 | 1.29 | |||
46 | A | 142 | 136 | 0.26 | |||
47 | A | 105 | 101 | 1.22 | |||
48 | A | 56 | 53 | 0.05 |
A | B | C |
---|---|---|
0.19928 | 0.06822 | 0.05775 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.505 | -0.380 | 0.254 |
H2 | -2.797 | -0.926 | 1.162 |
H3 | -3.200 | -0.683 | -0.542 |
H4 | -2.650 | 0.687 | 0.440 |
C5 | -0.110 | 1.619 | -0.016 |
H6 | -1.112 | 1.962 | 0.252 |
H7 | 0.203 | 2.149 | -0.927 |
H8 | 0.577 | 1.917 | 0.787 |
C9 | 2.301 | -0.401 | 0.581 |
H10 | 1.901 | -1.025 | 1.388 |
H11 | 2.447 | 0.614 | 0.968 |
C12 | 1.327 | -0.403 | -0.620 |
H13 | 1.748 | 0.214 | -1.428 |
H14 | 1.233 | -1.427 | -1.003 |
C15 | -1.087 | -0.712 | -0.129 |
H16 | -0.907 | -1.769 | -0.333 |
C17 | -0.047 | 0.125 | -0.244 |
H18 | 3.281 | -0.795 | 0.286 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | C17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0994 | 1.0992 | 1.0935 | 3.1319 | 2.7249 | 3.8894 | 3.8809 | 4.8176 | 4.5948 | 5.1009 | 3.9311 | 4.6119 | 4.0805 | 1.5062 | 2.1971 | 2.5583 | 5.8014 | H2 | 1.0994 | 1.7682 | 1.7737 | 3.8844 | 3.4651 | 4.7774 | 4.4280 | 5.1582 | 4.7041 | 5.4686 | 4.5235 | 5.3540 | 4.6024 | 2.1536 | 2.5530 | 3.2625 | 6.1426 | H3 | 1.0992 | 1.7682 | 1.7741 | 3.8896 | 3.4621 | 4.4445 | 4.7745 | 5.6219 | 5.4643 | 5.9875 | 4.5369 | 5.1062 | 4.5187 | 2.1536 | 2.5457 | 3.2685 | 6.5350 | H4 | 1.0935 | 1.7737 | 1.7741 | 2.7440 | 2.0060 | 3.4852 | 3.4704 | 5.0712 | 4.9532 | 5.1243 | 4.2582 | 4.8015 | 4.6511 | 2.1741 | 3.1097 | 2.7492 | 6.1156 | C5 | 3.1319 | 3.8844 | 3.8896 | 2.7440 | 1.0929 | 1.0993 | 1.0982 | 3.2010 | 3.6053 | 2.9177 | 2.5529 | 2.7230 | 3.4720 | 2.5303 | 3.4952 | 1.5122 | 4.1732 | H6 | 2.7249 | 3.4651 | 3.4621 | 2.0060 | 1.0929 | 1.7761 | 1.7723 | 4.1640 | 4.3912 | 3.8722 | 3.5074 | 3.7487 | 4.3079 | 2.7010 | 3.7820 | 2.1798 | 5.1867 | H7 | 3.8894 | 4.7774 | 4.4445 | 3.4852 | 1.0993 | 1.7761 | 1.7702 | 3.6299 | 4.2790 | 3.3139 | 2.8055 | 2.5259 | 3.7224 | 3.2387 | 4.1158 | 2.1507 | 4.4288 | H8 | 3.8809 | 4.4280 | 4.7745 | 3.4704 | 1.0982 | 1.7723 | 1.7702 | 2.8964 | 3.2812 | 2.2864 | 2.8157 | 3.0297 | 3.8500 | 3.2437 | 4.1289 | 2.1598 | 3.8630 | C9 | 4.8176 | 5.1582 | 5.6219 | 5.0712 | 3.2010 | 4.1640 | 3.6299 | 2.8964 | 1.0957 | 1.0958 | 1.5459 | 2.1721 | 2.1686 | 3.4754 | 3.6058 | 2.5440 | 1.0968 | H10 | 4.5948 | 4.7041 | 5.4643 | 4.9532 | 3.6053 | 4.3912 | 4.2790 | 3.2812 | 1.0957 | 1.7771 | 2.1784 | 3.0796 | 2.5145 | 3.3647 | 3.3762 | 2.7889 | 1.7811 | H11 | 5.1009 | 5.4686 | 5.9875 | 5.1243 | 2.9177 | 3.8722 | 3.3139 | 2.2864 | 1.0958 | 1.7771 | 2.1930 | 2.5276 | 3.0862 | 3.9303 | 4.3152 | 2.8156 | 1.7742 | C12 | 3.9311 | 4.5235 | 4.5369 | 4.2582 | 2.5529 | 3.5074 | 2.8055 | 2.8157 | 1.5459 | 2.1784 | 2.1930 | 1.1001 | 1.0976 | 2.4830 | 2.6350 | 1.5199 | 2.1890 | H13 | 4.6119 | 5.3540 | 5.1062 | 4.8015 | 2.7230 | 3.7487 | 2.5259 | 3.0297 | 2.1721 | 3.0796 | 2.5276 | 1.1001 | 1.7720 | 3.2529 | 3.4905 | 2.1522 | 2.5113 | H14 | 4.0805 | 4.6024 | 4.5187 | 4.6511 | 3.4720 | 4.3079 | 3.7224 | 3.8500 | 2.1686 | 2.5145 | 3.0862 | 1.0976 | 1.7720 | 2.5801 | 2.2687 | 2.1507 | 2.5011 | C15 | 1.5062 | 2.1536 | 2.1536 | 2.1741 | 2.5303 | 2.7010 | 3.2387 | 3.2437 | 3.4754 | 3.3647 | 3.9303 | 2.4830 | 3.2529 | 2.5801 | 1.0913 | 1.3399 | 4.3884 | H16 | 2.1971 | 2.5530 | 2.5457 | 3.1097 | 3.4952 | 3.7820 | 4.1158 | 4.1289 | 3.6058 | 3.3762 | 4.3152 | 2.6350 | 3.4905 | 2.2687 | 1.0913 | 2.0825 | 4.3446 | C17 | 2.5583 | 3.2625 | 3.2685 | 2.7492 | 1.5122 | 2.1798 | 2.1507 | 2.1598 | 2.5440 | 2.7889 | 2.8156 | 1.5199 | 2.1522 | 2.1507 | 1.3399 | 2.0825 | 3.4938 | H18 | 5.8014 | 6.1426 | 6.5350 | 6.1156 | 4.1732 | 5.1867 | 4.4288 | 3.8630 | 1.0968 | 1.7811 | 1.7742 | 2.1890 | 2.5113 | 2.5011 | 4.3884 | 4.3446 | 3.4938 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C15 | H16 | 114.578 | C1 | C15 | C17 | 127.921 | |
H2 | C1 | H3 | 107.077 | H2 | C1 | H4 | 107.972 | |
H2 | C1 | C15 | 110.514 | H3 | C1 | H4 | 108.015 | |
H3 | C1 | C15 | 110.525 | H4 | C1 | C15 | 112.535 | |
C5 | C17 | C12 | 114.690 | C5 | C17 | C15 | 124.931 | |
H6 | C5 | H7 | 108.233 | H6 | C5 | H8 | 107.970 | |
H6 | C5 | C17 | 112.608 | H7 | C5 | H8 | 107.319 | |
H7 | C5 | C17 | 109.874 | H8 | C5 | C17 | 110.659 | |
C9 | C12 | H13 | 109.188 | C9 | C12 | H14 | 109.057 | |
C9 | C12 | C17 | 112.147 | H10 | C9 | H11 | 108.367 | |
H10 | C9 | C12 | 109.928 | H10 | C9 | H18 | 108.653 | |
H11 | C9 | C12 | 111.082 | H11 | C9 | H18 | 108.030 | |
C12 | C9 | H18 | 110.704 | C12 | C17 | C15 | 120.378 | |
H13 | C12 | H14 | 107.477 | H13 | C12 | C17 | 109.415 | |
H14 | C12 | C17 | 109.443 | H16 | C15 | C17 | 117.502 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.673 | |||
2 | H | 0.221 | |||
3 | H | 0.221 | |||
4 | H | 0.218 | |||
5 | C | -0.664 | |||
6 | H | 0.220 | |||
7 | H | 0.219 | |||
8 | H | 0.223 | |||
9 | C | -0.609 | |||
10 | H | 0.217 | |||
11 | H | 0.208 | |||
12 | C | -0.470 | |||
13 | H | 0.214 | |||
14 | H | 0.216 | |||
15 | C | -0.194 | |||
16 | H | 0.195 | |||
17 | C | 0.031 | |||
18 | H | 0.208 |
x | y | z | Total | |
---|---|---|---|---|
0.042 | 0.165 | 0.071 | 0.184 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 221.578 |
---|---|
(<r2>)1/2 | 14.886 |