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 | -234.712574 |
Energy at 298.15K | -234.722244 |
HF Energy | -234.712574 |
Nuclear repulsion energy | 217.453783 |
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 | 3222 | 3101 | 14.07 | |||
2 | A | 3145 | 3027 | 27.82 | |||
3 | A | 3142 | 3025 | 12.92 | |||
4 | A | 3125 | 3008 | 32.55 | |||
5 | A | 3123 | 3006 | 7.99 | |||
6 | A | 3109 | 2993 | 4.76 | |||
7 | A | 3058 | 2944 | 17.32 | |||
8 | A | 3038 | 2925 | 15.68 | |||
9 | A | 3021 | 2908 | 23.95 | |||
10 | A | 2992 | 2880 | 23.66 | |||
11 | A | 1726 | 1662 | 2.98 | |||
12 | A | 1704 | 1641 | 19.08 | |||
13 | A | 1494 | 1438 | 8.39 | |||
14 | A | 1484 | 1428 | 4.92 | |||
15 | A | 1473 | 1418 | 8.41 | |||
16 | A | 1455 | 1400 | 3.72 | |||
17 | A | 1439 | 1385 | 9.36 | |||
18 | A | 1410 | 1357 | 2.32 | |||
19 | A | 1345 | 1295 | 3.94 | |||
20 | A | 1330 | 1280 | 0.66 | |||
21 | A | 1297 | 1248 | 0.40 | |||
22 | A | 1233 | 1187 | 1.98 | |||
23 | A | 1132 | 1090 | 3.25 | |||
24 | A | 1095 | 1054 | 8.04 | |||
25 | A | 1069 | 1029 | 1.71 | |||
26 | A | 1039 | 1000 | 11.41 | |||
27 | A | 1020 | 982 | 0.55 | |||
28 | A | 1003 | 966 | 1.78 | |||
29 | A | 967 | 931 | 24.46 | |||
30 | A | 950 | 914 | 21.65 | |||
31 | A | 918 | 884 | 4.59 | |||
32 | A | 879 | 846 | 4.48 | |||
33 | A | 730 | 703 | 28.97 | |||
34 | A | 606 | 583 | 7.18 | |||
35 | A | 570 | 549 | 1.62 | |||
36 | A | 528 | 508 | 12.50 | |||
37 | A | 402 | 387 | 0.36 | |||
38 | A | 286 | 275 | 0.02 | |||
39 | A | 209 | 201 | 0.14 | |||
40 | A | 142 | 137 | 0.26 | |||
41 | A | 133 | 128 | 0.12 | |||
42 | A | 43 | 41 | 0.13 |
A | B | C |
---|---|---|
0.23577 | 0.06170 | 0.06031 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.322 | -0.041 | -0.765 |
H2 | -3.269 | 0.452 | -0.529 |
H3 | -1.752 | 0.621 | -1.414 |
H4 | -2.572 | -0.937 | -1.339 |
C5 | -1.588 | -0.408 | 0.488 |
H6 | -2.113 | -1.097 | 1.143 |
C7 | -0.385 | 0.005 | 0.884 |
H8 | -0.008 | -0.382 | 1.825 |
C9 | 0.536 | 0.960 | 0.182 |
H10 | 0.048 | 1.414 | -0.684 |
H11 | 0.750 | 1.798 | 0.856 |
C12 | 1.859 | 0.380 | -0.261 |
H13 | 2.596 | 1.109 | -0.584 |
C14 | 2.181 | -0.907 | -0.300 |
H15 | 3.155 | -1.229 | -0.643 |
H16 | 1.485 | -1.678 | 0.003 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0934 | 1.0883 | 1.0930 | 1.4984 | 2.1910 | 2.5441 | 3.4898 | 3.1731 | 2.7819 | 3.9305 | 4.2321 | 5.0544 | 4.6088 | 5.6055 | 4.2149 | H2 | 1.0934 | 1.7641 | 1.7525 | 2.1455 | 2.5563 | 3.2427 | 4.1076 | 3.9045 | 3.4571 | 4.4593 | 5.1355 | 5.9025 | 5.6214 | 6.6412 | 5.2369 | H3 | 1.0883 | 1.7641 | 1.7621 | 2.1690 | 3.1017 | 2.7435 | 3.8128 | 2.8102 | 2.0975 | 3.5774 | 3.7981 | 4.4538 | 4.3638 | 5.3005 | 4.2160 | H4 | 1.0930 | 1.7525 | 1.7621 | 2.1422 | 2.5297 | 3.2573 | 4.1100 | 3.9461 | 3.5799 | 4.8306 | 4.7461 | 5.6093 | 4.8648 | 5.7760 | 4.3370 | C5 | 1.4984 | 2.1455 | 2.1690 | 2.1422 | 1.0860 | 1.3315 | 2.0692 | 2.5447 | 2.7145 | 3.2353 | 3.6140 | 4.5778 | 3.8821 | 4.9441 | 3.3603 | H6 | 2.1910 | 2.5563 | 3.1017 | 2.5297 | 1.0860 | 2.0656 | 2.3248 | 3.4888 | 3.7831 | 4.0817 | 4.4640 | 5.4794 | 4.5334 | 5.5635 | 3.8188 | C7 | 2.5441 | 3.2427 | 2.7435 | 3.2573 | 1.3315 | 2.0656 | 1.0854 | 1.5009 | 2.1518 | 2.1225 | 2.5469 | 3.5015 | 2.9690 | 4.0475 | 2.6658 | H8 | 3.4898 | 4.1076 | 3.8128 | 4.1100 | 2.0692 | 2.3248 | 1.0854 | 2.1903 | 3.0863 | 2.5037 | 2.9018 | 3.8484 | 3.0957 | 4.1004 | 2.6891 | C9 | 3.1731 | 3.9045 | 2.8102 | 3.9461 | 2.5447 | 3.4888 | 1.5009 | 2.1903 | 1.0932 | 1.0968 | 1.5109 | 2.2031 | 2.5342 | 3.5112 | 2.8094 | H10 | 2.7819 | 3.4571 | 2.0975 | 3.5799 | 2.7145 | 3.7831 | 2.1518 | 3.0863 | 1.0932 | 1.7361 | 2.1279 | 2.5688 | 3.1752 | 4.0790 | 3.4783 | H11 | 3.9305 | 4.4593 | 3.5774 | 4.8306 | 3.2353 | 4.0817 | 2.1225 | 2.5037 | 1.0968 | 1.7361 | 2.1193 | 2.4412 | 3.2715 | 4.1468 | 3.6546 | C12 | 4.2321 | 5.1355 | 3.7981 | 4.7461 | 3.6140 | 4.4640 | 2.5469 | 2.9018 | 1.5109 | 2.1279 | 2.1193 | 1.0860 | 1.3269 | 2.1006 | 2.1082 | H13 | 5.0544 | 5.9025 | 4.4538 | 5.6093 | 4.5778 | 5.4794 | 3.5015 | 3.8484 | 2.2031 | 2.5688 | 2.4412 | 1.0860 | 2.0775 | 2.4041 | 3.0571 | C14 | 4.6088 | 5.6214 | 4.3638 | 4.8648 | 3.8821 | 4.5334 | 2.9690 | 3.0957 | 2.5342 | 3.1752 | 3.2715 | 1.3269 | 2.0775 | 1.0817 | 1.0818 | H15 | 5.6055 | 6.6412 | 5.3005 | 5.7760 | 4.9441 | 5.5635 | 4.0475 | 4.1004 | 3.5112 | 4.0790 | 4.1468 | 2.1006 | 2.4041 | 1.0817 | 1.8456 | H16 | 4.2149 | 5.2369 | 4.2160 | 4.3370 | 3.3603 | 3.8188 | 2.6658 | 2.6891 | 2.8094 | 3.4783 | 3.6546 | 2.1082 | 3.0571 | 1.0818 | 1.8456 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 115.008 | C1 | C5 | C7 | 127.957 | |
H2 | C1 | H3 | 107.920 | H2 | C1 | H4 | 106.558 | |
H2 | C1 | C5 | 110.776 | H3 | C1 | H4 | 107.770 | |
H3 | C1 | C5 | 113.013 | H4 | C1 | C5 | 110.535 | |
C5 | C7 | H8 | 117.407 | C5 | C7 | C9 | 127.798 | |
H6 | C5 | C7 | 117.034 | C7 | C9 | H10 | 111.123 | |
C7 | C9 | H11 | 108.583 | C7 | C9 | C12 | 115.475 | |
H8 | C7 | C9 | 114.795 | C9 | C12 | H13 | 115.087 | |
C9 | C12 | C14 | 126.386 | H10 | C9 | H11 | 104.884 | |
H10 | C9 | C12 | 108.532 | H11 | C9 | C12 | 107.662 | |
C12 | C14 | H15 | 121.082 | C12 | C14 | H16 | 121.826 | |
H13 | C12 | C14 | 118.524 | H15 | C14 | H16 | 117.092 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.215 | |||
2 | H | 0.087 | |||
3 | H | 0.071 | |||
4 | H | 0.087 | |||
5 | C | -0.113 | |||
6 | H | 0.098 | |||
7 | C | -0.161 | |||
8 | H | 0.112 | |||
9 | C | -0.018 | |||
10 | H | 0.059 | |||
11 | H | 0.073 | |||
12 | C | -0.145 | |||
13 | H | 0.095 | |||
14 | C | -0.222 | |||
15 | H | 0.100 | |||
16 | H | 0.093 |
x | y | z | Total | |
---|---|---|---|---|
-0.375 | 0.358 | -0.193 | 0.553 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.283 | 0.127 | 0.378 |
y | 0.127 | 10.554 | -0.095 |
z | 0.378 | -0.095 | 8.926 |
<r2> | 214.058 |
---|---|
(<r2>)1/2 | 14.631 |