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 | -271.492619 |
Energy at 298.15K | -271.506065 |
Nuclear repulsion energy | 252.629271 |
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 | 3463 | 3341 | 3.43 | |||
2 | A | 3133 | 3023 | 25.23 | |||
3 | A | 3116 | 3007 | 78.02 | |||
4 | A | 3112 | 3003 | 35.19 | |||
5 | A | 3106 | 2997 | 21.96 | |||
6 | A | 3098 | 2990 | 5.49 | |||
7 | A | 3067 | 2959 | 3.44 | |||
8 | A | 3057 | 2950 | 31.37 | |||
9 | A | 3046 | 2939 | 20.66 | |||
10 | A | 3045 | 2938 | 25.14 | |||
11 | A | 3039 | 2932 | 8.87 | |||
12 | A | 2979 | 2874 | 49.51 | |||
13 | A | 1574 | 1519 | 10.19 | |||
14 | A | 1568 | 1513 | 7.13 | |||
15 | A | 1566 | 1511 | 5.00 | |||
16 | A | 1561 | 1506 | 5.37 | |||
17 | A | 1557 | 1502 | 0.24 | |||
18 | A | 1546 | 1492 | 0.73 | |||
19 | A | 1464 | 1412 | 4.31 | |||
20 | A | 1455 | 1404 | 4.64 | |||
21 | A | 1441 | 1390 | 24.34 | |||
22 | A | 1410 | 1361 | 8.94 | |||
23 | A | 1394 | 1345 | 2.30 | |||
24 | A | 1367 | 1319 | 0.39 | |||
25 | A | 1348 | 1301 | 11.59 | |||
26 | A | 1316 | 1270 | 4.31 | |||
27 | A | 1271 | 1226 | 23.48 | |||
28 | A | 1211 | 1169 | 19.11 | |||
29 | A | 1152 | 1111 | 15.42 | |||
30 | A | 1112 | 1073 | 36.27 | |||
31 | A | 1078 | 1041 | 1.75 | |||
32 | A | 1039 | 1003 | 2.90 | |||
33 | A | 1017 | 982 | 2.36 | |||
34 | A | 956 | 923 | 11.68 | |||
35 | A | 917 | 884 | 14.20 | |||
36 | A | 905 | 873 | 20.44 | |||
37 | A | 841 | 812 | 0.68 | |||
38 | A | 768 | 741 | 4.28 | |||
39 | A | 477 | 460 | 8.57 | |||
40 | A | 445 | 429 | 0.31 | |||
41 | A | 398 | 384 | 9.65 | |||
42 | A | 321 | 310 | 0.57 | |||
43 | A | 300 | 290 | 130.94 | |||
44 | A | 262 | 253 | 0.10 | |||
45 | A | 244 | 236 | 0.04 | |||
46 | A | 184 | 177 | 2.36 | |||
47 | A | 117 | 113 | 0.01 | |||
48 | A | 85 | 82 | 0.65 |
A | B | C |
---|---|---|
0.22769 | 0.05701 | 0.04921 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.531 | 1.305 | -0.221 |
H2 | 0.835 | 2.106 | 0.048 |
H3 | 2.522 | 1.576 | 0.166 |
H4 | 1.592 | 1.230 | -1.311 |
O5 | 1.990 | -1.113 | -0.086 |
H6 | 2.909 | -0.850 | 0.194 |
C7 | 1.079 | -0.048 | 0.349 |
H8 | 1.037 | 0.012 | 1.449 |
C9 | -0.293 | -0.490 | -0.177 |
H10 | -0.261 | -0.473 | -1.274 |
C11 | -2.826 | -0.152 | -0.168 |
H12 | -3.649 | 0.466 | 0.206 |
H13 | -2.858 | -0.142 | -1.264 |
H14 | -2.990 | -1.183 | 0.167 |
C15 | -1.464 | 0.370 | 0.339 |
H16 | -1.458 | 0.368 | 1.437 |
H17 | -1.333 | 1.410 | 0.015 |
H18 | -0.436 | -1.533 | 0.131 |
C1 | H2 | H3 | H4 | O5 | H6 | C7 | H8 | C9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0944 | 1.0977 | 1.0948 | 2.4652 | 2.5917 | 1.5361 | 2.1689 | 2.5599 | 2.7362 | 4.5948 | 5.2654 | 4.7377 | 5.1754 | 3.1872 | 3.5444 | 2.8756 | 3.4708 | H2 | 1.0944 | 1.7724 | 1.7852 | 3.4223 | 3.6139 | 2.1878 | 2.5269 | 2.8387 | 3.0983 | 4.3063 | 4.7768 | 4.5172 | 5.0455 | 2.8947 | 3.1944 | 2.2765 | 3.8544 | H3 | 1.0977 | 1.7724 | 1.7799 | 2.7531 | 2.4576 | 2.1804 | 2.5097 | 3.5090 | 3.7448 | 5.6304 | 6.2707 | 5.8258 | 6.1643 | 4.1682 | 4.3494 | 3.8615 | 4.2914 | H4 | 1.0948 | 1.7852 | 1.7799 | 2.6738 | 2.8861 | 2.1565 | 3.0673 | 2.7923 | 2.5174 | 4.7679 | 5.5093 | 4.6563 | 5.3852 | 3.5774 | 4.1948 | 3.2161 | 3.7177 | O5 | 2.4652 | 3.4223 | 2.7531 | 2.6738 | 0.9957 | 1.4678 | 2.1286 | 2.3686 | 2.6246 | 4.9116 | 5.8637 | 5.0824 | 4.9871 | 3.7829 | 4.0503 | 4.1735 | 2.4713 | H6 | 2.5917 | 3.6139 | 2.4576 | 2.8861 | 0.9957 | 2.0040 | 2.4128 | 3.2435 | 3.5138 | 5.7883 | 6.6889 | 5.9899 | 5.9082 | 4.5420 | 4.7008 | 4.8096 | 3.4137 | C7 | 1.5361 | 2.1878 | 2.1804 | 2.1565 | 1.4678 | 2.0040 | 1.1026 | 1.5345 | 2.1470 | 3.9402 | 4.7583 | 4.2550 | 4.2283 | 2.5769 | 2.7918 | 2.8377 | 2.1322 | H8 | 2.1689 | 2.5269 | 2.5097 | 3.0673 | 2.1286 | 2.4128 | 1.1026 | 2.1597 | 3.0550 | 4.1905 | 4.8694 | 4.7484 | 4.3915 | 2.7593 | 2.5201 | 3.1024 | 2.5083 | C9 | 2.5599 | 2.8387 | 3.5090 | 2.7923 | 2.3686 | 3.2435 | 1.5345 | 2.1597 | 1.0972 | 2.5551 | 3.5106 | 2.8067 | 2.8057 | 1.5414 | 2.1676 | 2.1742 | 1.0966 | H10 | 2.7362 | 3.0983 | 3.7448 | 2.5174 | 2.6246 | 3.5138 | 2.1470 | 3.0550 | 1.0972 | 2.8112 | 3.8145 | 2.6174 | 3.1664 | 2.1812 | 3.0805 | 2.5213 | 1.7676 | C11 | 4.5948 | 4.3063 | 5.6304 | 4.7679 | 4.9116 | 5.7883 | 3.9402 | 4.1905 | 2.5551 | 2.8112 | 1.0956 | 1.0962 | 1.0962 | 1.5442 | 2.1721 | 2.1689 | 2.7763 | H12 | 5.2654 | 4.7768 | 6.2707 | 5.5093 | 5.8637 | 6.6889 | 4.7583 | 4.8694 | 3.5106 | 3.8145 | 1.0956 | 1.7764 | 1.7766 | 2.1916 | 2.5156 | 2.5087 | 3.7855 | H13 | 4.7377 | 4.5172 | 5.8258 | 4.6563 | 5.0824 | 5.9899 | 4.2550 | 4.7484 | 2.8067 | 2.6174 | 1.0962 | 1.7764 | 1.7745 | 2.1845 | 3.0844 | 2.5238 | 3.1216 | H14 | 5.1754 | 5.0455 | 6.1643 | 5.3852 | 4.9871 | 5.9082 | 4.2283 | 4.3915 | 2.8057 | 3.1664 | 1.0962 | 1.7766 | 1.7745 | 2.1841 | 2.5229 | 3.0812 | 2.5785 | C15 | 3.1872 | 2.8947 | 4.1682 | 3.5774 | 3.7829 | 4.5420 | 2.5769 | 2.7593 | 1.5414 | 2.1812 | 1.5442 | 2.1916 | 2.1845 | 2.1841 | 1.0985 | 1.0971 | 2.1728 | H16 | 3.5444 | 3.1944 | 4.3494 | 4.1948 | 4.0503 | 4.7008 | 2.7918 | 2.5201 | 2.1676 | 3.0805 | 2.1721 | 2.5156 | 3.0844 | 2.5229 | 1.0985 | 1.7674 | 2.5230 | H17 | 2.8756 | 2.2765 | 3.8615 | 3.2161 | 4.1735 | 4.8096 | 2.8377 | 3.1024 | 2.1742 | 2.5213 | 2.1689 | 2.5087 | 2.5238 | 3.0812 | 1.0971 | 1.7674 | 3.0787 | H18 | 3.4708 | 3.8544 | 4.2914 | 3.7177 | 2.4713 | 3.4137 | 2.1322 | 2.5083 | 1.0966 | 1.7676 | 2.7763 | 3.7855 | 3.1216 | 2.5785 | 2.1728 | 2.5230 | 3.0787 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C7 | O5 | 110.288 | C1 | C7 | H8 | 109.467 | |
C1 | C7 | C9 | 112.962 | H2 | C1 | H3 | 107.915 | |
H2 | C1 | H4 | 109.266 | H2 | C1 | C7 | 111.446 | |
H3 | C1 | H4 | 108.548 | H3 | C1 | C7 | 110.657 | |
H4 | C1 | C7 | 108.953 | O5 | C7 | H8 | 111.023 | |
O5 | C7 | C9 | 104.154 | H6 | O5 | C7 | 107.322 | |
C7 | C9 | H10 | 108.192 | C7 | C9 | C15 | 113.815 | |
C7 | C9 | H18 | 107.091 | H8 | C7 | C9 | 108.861 | |
C9 | C15 | C11 | 111.802 | C9 | C15 | H16 | 109.246 | |
C9 | C15 | H17 | 109.838 | H10 | C9 | C15 | 110.379 | |
H10 | C9 | H18 | 107.361 | C11 | C15 | H16 | 109.398 | |
C11 | C15 | H17 | 109.230 | H12 | C11 | H13 | 108.281 | |
H12 | C11 | H14 | 108.305 | H12 | C11 | C15 | 111.105 | |
H13 | C11 | H14 | 108.075 | H13 | C11 | C15 | 110.503 | |
H14 | C11 | C15 | 110.476 | C15 | C9 | H18 | 109.754 | |
H16 | C15 | H17 | 107.217 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.569 | -0.455 | ||
2 | H | 0.191 | 0.104 | ||
3 | H | 0.176 | 0.110 | ||
4 | H | 0.201 | 0.135 | ||
5 | O | -0.551 | -0.642 | ||
6 | H | 0.327 | 0.398 | ||
7 | C | 0.019 | 0.352 | ||
8 | H | 0.168 | -0.004 | ||
9 | C | -0.347 | -0.222 | ||
10 | H | 0.192 | 0.096 | ||
11 | C | -0.547 | -0.362 | ||
12 | H | 0.185 | 0.094 | ||
13 | H | 0.187 | 0.094 | ||
14 | H | 0.188 | 0.099 | ||
15 | C | -0.395 | 0.068 | ||
16 | H | 0.185 | 0.017 | ||
17 | H | 0.189 | 0.026 | ||
18 | H | 0.203 | 0.091 |
x | y | z | Total | |
---|---|---|---|---|
0.453 | 1.368 | 0.732 | 1.616 | |
CHELPG | ||||
AIM | ||||
ESP | 0.455 | 1.370 | 0.722 | 1.614 |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.664 | 0.033 | 0.046 |
y | 0.033 | 7.583 | 0.098 |
z | 0.046 | 0.098 | 7.109 |
<r2> | 241.539 |
---|---|
(<r2>)1/2 | 15.542 |