Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -271.686656 |
Energy at 298.15K | -271.697386 |
HF Energy | -271.686656 |
Nuclear repulsion energy | 241.031945 |
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 | 3028 | 20.88 | |||
2 | A | 3147 | 3017 | 27.87 | |||
3 | A | 3139 | 3009 | 40.58 | |||
4 | A | 3132 | 3002 | 43.89 | |||
5 | A | 3083 | 2955 | 20.70 | |||
6 | A | 3074 | 2947 | 16.87 | |||
7 | A | 3060 | 2934 | 26.54 | |||
8 | A | 3046 | 2920 | 34.19 | |||
9 | A | 3007 | 2882 | 19.88 | |||
10 | A | 2891 | 2771 | 137.48 | |||
11 | A | 1854 | 1778 | 188.41 | |||
12 | A | 1526 | 1463 | 2.75 | |||
13 | A | 1521 | 1458 | 15.74 | |||
14 | A | 1514 | 1452 | 8.68 | |||
15 | A | 1511 | 1448 | 10.15 | |||
16 | A | 1498 | 1436 | 0.05 | |||
17 | A | 1442 | 1382 | 10.94 | |||
18 | A | 1426 | 1367 | 3.00 | |||
19 | A | 1420 | 1361 | 5.88 | |||
20 | A | 1383 | 1326 | 4.36 | |||
21 | A | 1369 | 1312 | 2.04 | |||
22 | A | 1319 | 1265 | 2.71 | |||
23 | A | 1279 | 1226 | 0.70 | |||
24 | A | 1199 | 1149 | 1.97 | |||
25 | A | 1179 | 1130 | 3.49 | |||
26 | A | 1129 | 1082 | 2.48 | |||
27 | A | 1062 | 1018 | 0.16 | |||
28 | A | 1024 | 981 | 12.99 | |||
29 | A | 981 | 940 | 8.81 | |||
30 | A | 945 | 906 | 8.66 | |||
31 | A | 917 | 879 | 13.17 | |||
32 | A | 801 | 768 | 7.04 | |||
33 | A | 781 | 749 | 2.91 | |||
34 | A | 664 | 636 | 7.82 | |||
35 | A | 402 | 385 | 0.77 | |||
36 | A | 387 | 371 | 0.74 | |||
37 | A | 298 | 286 | 5.44 | |||
38 | A | 257 | 246 | 0.39 | |||
39 | A | 220 | 211 | 2.51 | |||
40 | A | 198 | 190 | 0.64 | |||
41 | A | 100 | 96 | 3.25 | |||
42 | A | 77 | 74 | 2.68 |
A | B | C |
---|---|---|
0.23810 | 0.07055 | 0.05891 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.368 | -0.696 | 0.203 |
C2 | -0.085 | 0.072 | 0.394 |
C3 | 1.054 | -0.686 | -0.299 |
C4 | 2.435 | -0.135 | 0.013 |
C5 | -0.232 | 1.514 | -0.051 |
O6 | -2.385 | -0.242 | -0.242 |
H7 | -1.318 | -1.765 | 0.506 |
H8 | 0.115 | 0.034 | 1.475 |
H9 | 1.013 | -1.739 | -0.002 |
H10 | 0.883 | -0.668 | -1.380 |
H11 | 3.212 | -0.745 | -0.449 |
H12 | 2.561 | 0.883 | -0.357 |
H13 | 2.621 | -0.122 | 1.089 |
H14 | -0.370 | 1.572 | -1.131 |
H15 | -1.106 | 1.974 | 0.408 |
H16 | 0.644 | 2.105 | 0.214 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5072 | 2.4728 | 3.8482 | 2.4973 | 1.1993 | 1.1123 | 2.0860 | 2.6066 | 2.7511 | 4.6256 | 4.2706 | 4.1259 | 2.8138 | 2.6902 | 3.4485 | C2 | 1.5072 | 1.5334 | 2.5567 | 1.5159 | 2.4067 | 2.2155 | 1.1003 | 2.1543 | 2.1518 | 3.4993 | 2.8672 | 2.8004 | 2.1579 | 2.1586 | 2.1673 | C3 | 2.4728 | 1.5334 | 1.5194 | 2.5601 | 3.4676 | 2.7272 | 2.1323 | 1.0946 | 1.0943 | 2.1640 | 2.1764 | 2.1681 | 2.7959 | 3.4985 | 2.8676 | C4 | 3.8482 | 2.5567 | 1.5194 | 3.1359 | 4.8276 | 4.1214 | 2.7471 | 2.1440 | 2.1523 | 1.0904 | 1.0902 | 1.0920 | 3.4767 | 4.1401 | 2.8752 | C5 | 2.4973 | 1.5159 | 2.5601 | 3.1359 | 2.7847 | 3.4986 | 2.1537 | 3.4830 | 2.7876 | 4.1376 | 2.8795 | 3.4804 | 1.0910 | 1.0889 | 1.0894 | O6 | 1.1993 | 2.4067 | 3.4676 | 4.8276 | 2.7847 | 2.0039 | 3.0455 | 3.7201 | 3.4863 | 5.6229 | 5.0733 | 5.1810 | 2.8534 | 2.6393 | 3.8587 | H7 | 1.1123 | 2.2155 | 2.7272 | 4.1214 | 3.4986 | 2.0039 | 2.4965 | 2.3855 | 3.0985 | 4.7403 | 4.7752 | 4.3079 | 3.8358 | 3.7461 | 4.3490 | H8 | 2.0860 | 1.1003 | 2.1323 | 2.7471 | 2.1537 | 3.0455 | 2.4965 | 2.4762 | 3.0385 | 3.7277 | 3.1713 | 2.5400 | 3.0650 | 2.5288 | 2.4818 | H9 | 2.6066 | 2.1543 | 1.0946 | 2.1440 | 3.4830 | 3.7201 | 2.3855 | 2.4762 | 1.7492 | 2.4543 | 3.0655 | 2.5285 | 3.7611 | 4.2943 | 3.8679 | H10 | 2.7511 | 2.1518 | 1.0943 | 2.1523 | 2.7876 | 3.4863 | 3.0985 | 3.0385 | 1.7492 | 2.5093 | 2.5037 | 3.0681 | 2.5785 | 3.7591 | 3.2079 | H11 | 4.6256 | 3.4993 | 2.1640 | 1.0904 | 4.1376 | 5.6229 | 4.7403 | 3.7277 | 2.4543 | 2.5093 | 1.7558 | 1.7610 | 4.3199 | 5.1739 | 3.8935 | H12 | 4.2706 | 2.8672 | 2.1764 | 1.0902 | 2.8795 | 5.0733 | 4.7752 | 3.1713 | 3.0655 | 2.5037 | 1.7558 | 1.7616 | 3.1086 | 3.9014 | 2.3443 | H13 | 4.1259 | 2.8004 | 2.1681 | 1.0920 | 3.4804 | 5.1810 | 4.3079 | 2.5400 | 2.5285 | 3.0681 | 1.7610 | 1.7616 | 4.0918 | 4.3299 | 3.1041 | H14 | 2.8138 | 2.1579 | 2.7959 | 3.4767 | 1.0910 | 2.8534 | 3.8358 | 3.0650 | 3.7611 | 2.5785 | 4.3199 | 3.1086 | 4.0918 | 1.7527 | 1.7670 | H15 | 2.6902 | 2.1586 | 3.4985 | 4.1401 | 1.0889 | 2.6393 | 3.7461 | 2.5288 | 4.2943 | 3.7591 | 5.1739 | 3.9014 | 4.3299 | 1.7527 | 1.7654 | H16 | 3.4485 | 2.1673 | 2.8676 | 2.8752 | 1.0894 | 3.8587 | 4.3490 | 2.4818 | 3.8679 | 3.2079 | 3.8935 | 2.3443 | 3.1041 | 1.7670 | 1.7654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.825 | C1 | C2 | C5 | 111.398 | |
C1 | C2 | H8 | 105.187 | C2 | C1 | O6 | 125.174 | |
C2 | C1 | H7 | 114.675 | C2 | C3 | C4 | 113.756 | |
C2 | C3 | H9 | 108.976 | C2 | C3 | H10 | 108.797 | |
C2 | C5 | H14 | 110.690 | C2 | C5 | H15 | 110.869 | |
C2 | C5 | H16 | 111.538 | C3 | C2 | C5 | 114.190 | |
C3 | C2 | H8 | 106.965 | C3 | C4 | H11 | 110.959 | |
C3 | C4 | H12 | 111.976 | C3 | C4 | H13 | 111.191 | |
C4 | C3 | H9 | 109.129 | C4 | C3 | H10 | 109.804 | |
C5 | C2 | H8 | 109.800 | O6 | C1 | H7 | 120.150 | |
H9 | C3 | H10 | 106.094 | H11 | C4 | H12 | 107.259 | |
H11 | C4 | H13 | 107.584 | H12 | C4 | H13 | 107.661 | |
H14 | C5 | H15 | 107.029 | H14 | C5 | H16 | 108.275 | |
H15 | C5 | H16 | 108.281 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.144 | |||
2 | C | -0.342 | |||
3 | C | -0.444 | |||
4 | C | -0.650 | |||
5 | C | -0.645 | |||
6 | O | -0.282 | |||
7 | H | 0.163 | |||
8 | H | 0.233 | |||
9 | H | 0.223 | |||
10 | H | 0.229 | |||
11 | H | 0.228 | |||
12 | H | 0.230 | |||
13 | H | 0.219 | |||
14 | H | 0.228 | |||
15 | H | 0.239 | |||
16 | H | 0.226 |
x | y | z | Total | |
---|---|---|---|---|
2.532 | -0.521 | 0.813 | 2.710 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.909 | -0.255 | 0.264 |
y | -0.255 | 8.660 | -0.255 |
z | 0.264 | -0.255 | 7.301 |
<r2> | 201.873 |
---|---|
(<r2>)1/2 | 14.208 |