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 | -39.527005 |
Energy at 298.15K | -39.538153 |
HF Energy | -38.742221 |
Nuclear repulsion energy | 127.338457 |
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 | 3224 | 3072 | 31.79 | |||
2 | A | 3200 | 3049 | 8.86 | |||
3 | A | 3145 | 2997 | 53.21 | |||
4 | A | 3145 | 2997 | 30.55 | |||
5 | A | 3113 | 2966 | 37.98 | |||
6 | A | 3109 | 2963 | 29.84 | |||
7 | A | 3065 | 2921 | 16.80 | |||
8 | A | 3049 | 2905 | 39.88 | |||
9 | A | 3037 | 2894 | 49.10 | |||
10 | A | 3036 | 2892 | 20.67 | |||
11 | A | 1636 | 1558 | 3.14 | |||
12 | A | 1538 | 1465 | 9.46 | |||
13 | A | 1531 | 1459 | 2.72 | |||
14 | A | 1530 | 1458 | 0.56 | |||
15 | A | 1520 | 1448 | 2.50 | |||
16 | A | 1443 | 1375 | 5.00 | |||
17 | A | 1397 | 1331 | 3.18 | |||
18 | A | 1385 | 1319 | 0.04 | |||
19 | A | 1355 | 1292 | 3.70 | |||
20 | A | 1318 | 1256 | 0.66 | |||
21 | A | 1303 | 1241 | 3.22 | |||
22 | A | 1262 | 1202 | 0.32 | |||
23 | A | 1189 | 1133 | 0.01 | |||
24 | A | 1163 | 1108 | 2.12 | |||
25 | A | 1137 | 1083 | 0.97 | |||
26 | A | 1122 | 1069 | 0.52 | |||
27 | A | 1082 | 1031 | 4.19 | |||
28 | A | 1002 | 954 | 7.02 | |||
29 | A | 989 | 943 | 1.34 | |||
30 | A | 943 | 899 | 1.30 | |||
31 | A | 940 | 896 | 5.82 | |||
32 | A | 930 | 886 | 3.24 | |||
33 | A | 911 | 868 | 0.00 | |||
34 | A | 841 | 801 | 1.68 | |||
35 | A | 770 | 734 | 0.64 | |||
36 | A | 706 | 673 | 49.76 | |||
37 | A | 563 | 537 | 4.04 | |||
38 | A | 426 | 406 | 0.82 | |||
39 | A | 393 | 375 | 0.06 | |||
40 | A | 315 | 300 | 0.02 | |||
41 | A | 253 | 241 | 0.00 | |||
42 | A | 126 | 120 | 0.03 |
A | B | C |
---|---|---|
0.22535 | 0.10505 | 0.07770 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.491 | -1.300 | 0.078 |
C2 | 1.599 | -0.677 | 0.040 |
H3 | 2.492 | 1.300 | 0.077 |
C4 | 1.599 | 0.677 | 0.040 |
H5 | -0.102 | -1.553 | 1.055 |
H6 | 0.046 | -2.085 | -0.628 |
C7 | 0.182 | -1.226 | 0.041 |
H8 | 0.046 | 2.086 | -0.628 |
H9 | -0.102 | 1.552 | 1.055 |
C10 | 0.182 | 1.226 | 0.041 |
H11 | -0.692 | 0.000 | -1.498 |
C12 | -0.663 | 0.000 | -0.398 |
H13 | -2.649 | -0.887 | -0.192 |
H14 | -2.649 | 0.887 | -0.192 |
H15 | -2.089 | -0.000 | 1.241 |
C16 | -2.097 | -0.000 | 0.144 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0888 | 2.5992 | 2.1685 | 2.7828 | 2.6641 | 2.3113 | 4.2356 | 3.9766 | 3.4226 | 3.7822 | 3.4451 | 5.1637 | 5.5923 | 4.9008 | 4.7697 | C2 | 1.0888 | 2.1685 | 1.3530 | 2.1660 | 2.2012 | 1.5204 | 3.2388 | 2.9818 | 2.3724 | 2.8412 | 2.4020 | 4.2596 | 4.5325 | 3.9370 | 3.7595 | H3 | 2.5992 | 2.1685 | 1.0888 | 3.9771 | 4.2353 | 3.4226 | 2.6642 | 2.7830 | 2.3114 | 3.7820 | 3.4450 | 5.5924 | 5.1638 | 4.9011 | 4.7698 | C4 | 2.1685 | 1.3530 | 1.0888 | 2.9822 | 3.2386 | 2.3724 | 2.2014 | 2.1659 | 1.5205 | 2.8412 | 2.4020 | 4.5326 | 4.2596 | 3.9371 | 3.7595 | H5 | 2.7828 | 2.1660 | 3.9771 | 2.9822 | 1.7711 | 1.1023 | 4.0112 | 3.1051 | 2.9712 | 3.0453 | 2.1993 | 2.9126 | 3.7404 | 2.5282 | 2.6874 | H6 | 2.6641 | 2.2012 | 4.2353 | 3.2386 | 1.7711 | 1.0977 | 4.1710 | 4.0109 | 3.3807 | 2.3768 | 2.2146 | 2.9810 | 4.0354 | 3.5208 | 3.0881 | C7 | 2.3113 | 1.5204 | 3.4226 | 2.3724 | 1.1023 | 1.0977 | 3.3809 | 2.9709 | 2.4514 | 2.1524 | 1.5522 | 2.8600 | 3.5394 | 2.8453 | 2.5897 | H8 | 4.2356 | 3.2388 | 2.6642 | 2.2014 | 4.0112 | 4.1710 | 3.3809 | 1.7711 | 1.0977 | 2.3770 | 2.2147 | 4.0353 | 2.9809 | 3.5208 | 3.0881 | H9 | 3.9766 | 2.9818 | 2.7830 | 2.1659 | 3.1051 | 4.0109 | 2.9709 | 1.7711 | 1.1024 | 3.0453 | 2.1992 | 3.7404 | 2.9126 | 2.5283 | 2.6874 | C10 | 3.4226 | 2.3724 | 2.3114 | 1.5205 | 2.9712 | 3.3807 | 2.4514 | 1.0977 | 1.1024 | 2.1523 | 1.5521 | 3.5394 | 2.8600 | 2.8454 | 2.5896 | H11 | 3.7822 | 2.8412 | 3.7820 | 2.8412 | 3.0453 | 2.3768 | 2.1524 | 2.3770 | 3.0453 | 2.1523 | 1.0999 | 2.5142 | 2.5143 | 3.0742 | 2.1609 | C12 | 3.4451 | 2.4020 | 3.4450 | 2.4020 | 2.1993 | 2.2146 | 1.5522 | 2.2147 | 2.1992 | 1.5521 | 1.0999 | 2.1842 | 2.1842 | 2.1720 | 1.5329 | H13 | 5.1637 | 4.2596 | 5.5924 | 4.5326 | 2.9126 | 2.9810 | 2.8600 | 4.0353 | 3.7404 | 3.5394 | 2.5142 | 2.1842 | 1.7737 | 1.7755 | 1.0968 | H14 | 5.5923 | 4.5325 | 5.1638 | 4.2596 | 3.7404 | 4.0354 | 3.5394 | 2.9809 | 2.9126 | 2.8600 | 2.5143 | 2.1842 | 1.7737 | 1.7755 | 1.0968 | H15 | 4.9008 | 3.9370 | 4.9011 | 3.9371 | 2.5282 | 3.5208 | 2.8453 | 3.5208 | 2.5283 | 2.8454 | 3.0742 | 2.1720 | 1.7755 | 1.7755 | 1.0972 | C16 | 4.7697 | 3.7595 | 4.7698 | 3.7595 | 2.6874 | 3.0881 | 2.5897 | 3.0881 | 2.6874 | 2.5896 | 2.1609 | 1.5329 | 1.0968 | 1.0968 | 1.0972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 124.908 | H1 | C2 | C7 | 123.867 | |
C2 | C4 | H3 | 124.908 | C2 | C4 | C10 | 111.171 | |
C2 | C7 | H5 | 110.333 | C2 | C7 | H6 | 113.461 | |
C2 | C7 | C12 | 102.842 | H3 | C4 | C10 | 123.874 | |
C4 | C2 | C7 | 111.177 | C4 | C10 | H8 | 113.470 | |
C4 | C10 | H9 | 110.317 | C4 | C10 | C12 | 102.842 | |
H5 | C7 | H6 | 107.227 | H5 | C7 | C12 | 110.757 | |
H6 | C7 | C12 | 112.251 | C7 | C12 | C10 | 104.313 | |
C7 | C12 | H11 | 107.271 | C7 | C12 | C16 | 114.155 | |
H8 | C10 | H9 | 107.228 | H8 | C10 | C12 | 112.262 | |
H9 | C10 | C12 | 110.750 | C10 | C12 | H11 | 107.272 | |
C10 | C12 | C16 | 114.158 | H11 | C12 | C16 | 109.217 | |
C12 | C16 | H13 | 111.232 | C12 | C16 | H14 | 111.234 | |
C12 | C16 | H15 | 110.247 | H13 | C16 | H14 | 107.910 | |
H13 | C16 | H15 | 108.046 | H14 | C16 | H15 | 108.046 |