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 | -272.962752 |
Energy at 298.15K | -272.976066 |
Nuclear repulsion energy | 258.740633 |
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 | 3875 | 3732 | 22.56 | |||
2 | A | 3129 | 3014 | 25.48 | |||
3 | A | 3109 | 2994 | 30.73 | |||
4 | A | 3104 | 2989 | 57.02 | |||
5 | A | 3098 | 2984 | 50.78 | |||
6 | A | 3074 | 2961 | 18.53 | |||
7 | A | 3066 | 2953 | 1.05 | |||
8 | A | 3036 | 2924 | 39.43 | |||
9 | A | 3035 | 2923 | 44.72 | |||
10 | A | 3028 | 2916 | 22.71 | |||
11 | A | 3027 | 2915 | 8.50 | |||
12 | A | 2950 | 2841 | 48.65 | |||
13 | A | 1506 | 1451 | 8.22 | |||
14 | A | 1504 | 1449 | 6.78 | |||
15 | A | 1494 | 1439 | 8.51 | |||
16 | A | 1490 | 1435 | 7.32 | |||
17 | A | 1475 | 1421 | 4.63 | |||
18 | A | 1464 | 1410 | 0.72 | |||
19 | A | 1432 | 1380 | 7.32 | |||
20 | A | 1406 | 1354 | 1.91 | |||
21 | A | 1398 | 1347 | 7.11 | |||
22 | A | 1393 | 1342 | 13.37 | |||
23 | A | 1363 | 1313 | 0.14 | |||
24 | A | 1327 | 1278 | 15.45 | |||
25 | A | 1304 | 1256 | 1.37 | |||
26 | A | 1280 | 1233 | 7.50 | |||
27 | A | 1254 | 1207 | 26.15 | |||
28 | A | 1171 | 1127 | 25.71 | |||
29 | A | 1153 | 1110 | 3.20 | |||
30 | A | 1097 | 1056 | 7.81 | |||
31 | A | 1071 | 1031 | 24.02 | |||
32 | A | 1039 | 1001 | 3.52 | |||
33 | A | 1025 | 987 | 0.84 | |||
34 | A | 978 | 942 | 53.55 | |||
35 | A | 937 | 902 | 10.07 | |||
36 | A | 863 | 831 | 4.53 | |||
37 | A | 780 | 751 | 1.72 | |||
38 | A | 768 | 739 | 0.25 | |||
39 | A | 495 | 477 | 3.30 | |||
40 | A | 475 | 457 | 8.33 | |||
41 | A | 395 | 380 | 2.49 | |||
42 | A | 306 | 295 | 3.43 | |||
43 | A | 274 | 264 | 76.79 | |||
44 | A | 233 | 224 | 41.36 | |||
45 | A | 214 | 206 | 2.47 | |||
46 | A | 187 | 180 | 0.42 | |||
47 | A | 106 | 103 | 1.92 | |||
48 | A | 92 | 88 | 0.04 |
A | B | C |
---|---|---|
0.24835 | 0.06321 | 0.05497 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.009 | 0.025 | 0.213 |
C2 | -1.277 | -0.677 | -0.252 |
C3 | 1.257 | -0.721 | -0.210 |
C4 | -2.556 | -0.021 | 0.256 |
C5 | 2.548 | -0.037 | 0.230 |
O6 | -0.044 | 1.343 | -0.332 |
H7 | -0.028 | 0.085 | 1.316 |
H8 | -1.233 | -1.723 | 0.072 |
H9 | -1.272 | -0.685 | -1.349 |
H10 | 1.246 | -0.825 | -1.301 |
H11 | 1.217 | -1.734 | 0.208 |
H12 | -3.443 | -0.530 | -0.132 |
H13 | -2.608 | -0.050 | 1.350 |
H14 | -2.598 | 1.025 | -0.054 |
H15 | 3.425 | -0.623 | -0.055 |
H16 | 2.658 | 0.947 | -0.236 |
H17 | 2.580 | 0.095 | 1.318 |
H18 | 0.643 | 1.859 | 0.095 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5224 | 1.5293 | 2.5475 | 2.5578 | 1.4263 | 1.1042 | 2.1386 | 2.1308 | 2.1430 | 2.1444 | 3.4953 | 2.8374 | 2.7878 | 3.5052 | 2.8579 | 2.8158 | 1.9498 | C2 | 1.5224 | 2.5349 | 1.5245 | 3.9081 | 2.3676 | 2.1451 | 1.0961 | 1.0967 | 2.7366 | 2.7482 | 2.1740 | 2.1750 | 2.1633 | 4.7067 | 4.2576 | 4.2355 | 3.1997 | C3 | 1.5293 | 2.5349 | 3.9045 | 1.5256 | 2.4425 | 2.1509 | 2.6987 | 2.7738 | 1.0963 | 1.0966 | 4.7043 | 4.2214 | 4.2344 | 2.1757 | 2.1788 | 2.1793 | 2.6689 | C4 | 2.5475 | 1.5245 | 3.9045 | 5.1038 | 2.9178 | 2.7436 | 2.1638 | 2.1602 | 4.1865 | 4.1443 | 1.0936 | 1.0952 | 1.0918 | 6.0193 | 5.3262 | 5.2458 | 3.7140 | C5 | 2.5578 | 3.9081 | 1.5256 | 5.1038 | 2.9898 | 2.7973 | 4.1426 | 4.1839 | 2.1589 | 2.1561 | 6.0217 | 5.2759 | 5.2617 | 1.0931 | 1.0947 | 1.0958 | 2.6907 | O6 | 1.4263 | 2.3676 | 2.4425 | 2.9178 | 2.9898 | 2.0731 | 3.3128 | 2.5796 | 2.7024 | 3.3687 | 3.8853 | 3.3675 | 2.5880 | 3.9972 | 2.7331 | 3.3415 | 0.9596 | H7 | 1.1042 | 2.1451 | 2.1509 | 2.7436 | 2.7973 | 2.0731 | 2.5037 | 3.0402 | 3.0493 | 2.4664 | 3.7601 | 2.5843 | 3.0606 | 3.7817 | 3.2194 | 2.6075 | 2.2558 | H8 | 2.1386 | 1.0961 | 2.6987 | 2.1638 | 4.1426 | 3.3128 | 2.5037 | 1.7599 | 2.9728 | 2.4541 | 2.5199 | 2.5146 | 3.0710 | 4.7876 | 4.7294 | 4.4040 | 4.0435 | H9 | 2.1308 | 1.0967 | 2.7738 | 2.1602 | 4.1839 | 2.5796 | 3.0402 | 1.7599 | 2.5223 | 3.1179 | 2.4937 | 3.0776 | 2.5219 | 4.8722 | 4.3991 | 4.7495 | 3.4963 | H10 | 2.1430 | 2.7366 | 1.0963 | 4.1865 | 2.1589 | 2.7024 | 3.0493 | 2.9728 | 2.5223 | 1.7623 | 4.8416 | 4.7415 | 4.4443 | 2.5181 | 2.5041 | 3.0796 | 3.0844 | H11 | 2.1444 | 2.7482 | 1.0966 | 4.1443 | 2.1561 | 3.3687 | 2.4664 | 2.4541 | 3.1179 | 1.7623 | 4.8254 | 4.3326 | 4.7154 | 2.4851 | 3.0759 | 2.5359 | 3.6398 | H12 | 3.4953 | 2.1740 | 4.7043 | 1.0936 | 6.0217 | 3.8853 | 3.7601 | 2.5199 | 2.4937 | 4.8416 | 4.8254 | 1.7668 | 1.7712 | 6.8689 | 6.2783 | 6.2263 | 4.7383 | H13 | 2.8374 | 2.1750 | 4.2214 | 1.0952 | 5.2759 | 3.3675 | 2.5843 | 2.5146 | 3.0776 | 4.7415 | 4.3326 | 1.7668 | 1.7683 | 6.2210 | 5.5895 | 5.1902 | 3.9736 | H14 | 2.7878 | 2.1633 | 4.2344 | 1.0918 | 5.2617 | 2.5880 | 3.0606 | 3.0710 | 2.5219 | 4.4443 | 4.7154 | 1.7712 | 1.7683 | 6.2442 | 5.2598 | 5.4366 | 3.3498 | H15 | 3.5052 | 4.7067 | 2.1757 | 6.0193 | 1.0931 | 3.9972 | 3.7817 | 4.7876 | 4.8722 | 2.5181 | 2.4851 | 6.8689 | 6.2210 | 6.2442 | 1.7570 | 1.7649 | 3.7311 | H16 | 2.8579 | 4.2576 | 2.1788 | 5.3262 | 1.0947 | 2.7331 | 3.2194 | 4.7294 | 4.3991 | 2.5041 | 3.0759 | 6.2783 | 5.5895 | 5.2598 | 1.7570 | 1.7737 | 2.2361 | H17 | 2.8158 | 4.2355 | 2.1793 | 5.2458 | 1.0958 | 3.3415 | 2.6075 | 4.4040 | 4.7495 | 3.0796 | 2.5359 | 6.2263 | 5.1902 | 5.4366 | 1.7649 | 1.7737 | 2.8912 | H18 | 1.9498 | 3.1997 | 2.6689 | 3.7140 | 2.6907 | 0.9596 | 2.2558 | 4.0435 | 3.4963 | 3.0844 | 3.6398 | 4.7383 | 3.9736 | 3.3498 | 3.7311 | 2.2361 | 2.8912 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 113.459 | C1 | C2 | H8 | 108.417 | |
C1 | C2 | H9 | 107.783 | C1 | C3 | C5 | 113.707 | |
C1 | C3 | H10 | 108.279 | C1 | C3 | H11 | 108.370 | |
C1 | O6 | H18 | 108.013 | C2 | C1 | C3 | 112.331 | |
C2 | C1 | O6 | 106.772 | C2 | C1 | H7 | 108.453 | |
C2 | C4 | H12 | 111.207 | C2 | C4 | H13 | 111.188 | |
C2 | C4 | H14 | 110.464 | C3 | C1 | O6 | 111.415 | |
C3 | C1 | H7 | 108.442 | C3 | C5 | H15 | 111.300 | |
C3 | C5 | H16 | 111.441 | C3 | C5 | H17 | 111.421 | |
C4 | C2 | H8 | 110.246 | C4 | C2 | H9 | 109.928 | |
C5 | C3 | H10 | 109.770 | C5 | C3 | H11 | 109.531 | |
O6 | C1 | H7 | 109.357 | H8 | C2 | H9 | 106.758 | |
H10 | C3 | H11 | 106.953 | H12 | C4 | H13 | 107.650 | |
H12 | C4 | H14 | 108.294 | H13 | C4 | H14 | 107.906 | |
H15 | C5 | H16 | 106.852 | H15 | C5 | H17 | 107.474 | |
H16 | C5 | H17 | 108.136 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.009 | |||
2 | C | -0.248 | |||
3 | C | -0.225 | |||
4 | C | -0.328 | |||
5 | C | -0.359 | |||
6 | O | -0.400 | |||
7 | H | 0.109 | |||
8 | H | 0.118 | |||
9 | H | 0.129 | |||
10 | H | 0.126 | |||
11 | H | 0.119 | |||
12 | H | 0.117 | |||
13 | H | 0.109 | |||
14 | H | 0.138 | |||
15 | H | 0.130 | |||
16 | H | 0.112 | |||
17 | H | 0.118 | |||
18 | H | 0.242 |
x | y | z | Total | |
---|---|---|---|---|
1.104 | -0.479 | 0.963 | 1.541 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.889 | 0.116 | 0.054 |
y | 0.116 | 8.761 | 0.147 |
z | 0.054 | 0.147 | 8.345 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |