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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -233.064301 |
Energy at 298.15K | -233.074571 |
Nuclear repulsion energy | 217.409102 |
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' | 3379 | 3070 | 16.66 | |||
2 | A' | 3353 | 3047 | 3.18 | |||
3 | A' | 3288 | 2987 | 29.80 | |||
4 | A' | 3278 | 2979 | 8.25 | |||
5 | A' | 3257 | 2959 | 9.77 | |||
6 | A' | 3216 | 2922 | 59.44 | |||
7 | A' | 3163 | 2874 | 24.23 | |||
8 | A' | 3133 | 2847 | 36.46 | |||
9 | A' | 1867 | 1696 | 16.65 | |||
10 | A' | 1784 | 1621 | 6.21 | |||
11 | A' | 1633 | 1484 | 5.33 | |||
12 | A' | 1596 | 1450 | 4.17 | |||
13 | A' | 1593 | 1447 | 14.18 | |||
14 | A' | 1544 | 1403 | 2.95 | |||
15 | A' | 1517 | 1378 | 2.97 | |||
16 | A' | 1509 | 1371 | 7.50 | |||
17 | A' | 1434 | 1303 | 0.17 | |||
18 | A' | 1405 | 1277 | 9.18 | |||
19 | A' | 1257 | 1142 | 0.94 | |||
20 | A' | 1156 | 1051 | 3.64 | |||
21 | A' | 1112 | 1011 | 3.98 | |||
22 | A' | 989 | 899 | 2.29 | |||
23 | A' | 848 | 771 | 3.87 | |||
24 | A' | 760 | 690 | 3.88 | |||
25 | A' | 453 | 412 | 0.97 | |||
26 | A' | 298 | 271 | 2.73 | |||
27 | A' | 201 | 182 | 0.33 | |||
28 | A" | 3231 | 2936 | 41.59 | |||
29 | A" | 3147 | 2860 | 19.97 | |||
30 | A" | 1622 | 1474 | 6.74 | |||
31 | A" | 1414 | 1284 | 0.91 | |||
32 | A" | 1207 | 1097 | 3.84 | |||
33 | A" | 1148 | 1043 | 9.48 | |||
34 | A" | 1114 | 1012 | 0.43 | |||
35 | A" | 1062 | 965 | 61.27 | |||
36 | A" | 910 | 827 | 6.25 | |||
37 | A" | 828 | 752 | 0.30 | |||
38 | A" | 683 | 620 | 30.77 | |||
39 | A" | 427 | 388 | 0.35 | |||
40 | A" | 330 | 299 | 0.10 | |||
41 | A" | 114 | 103 | 0.34 | |||
42 | A" | 82 | 75 | 0.34 |
A | B | C |
---|---|---|
0.23258 | 0.06752 | 0.05334 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.023 | 1.267 | 0.000 |
C2 | -1.205 | 0.563 | 0.000 |
H3 | 0.025 | 2.191 | 0.000 |
C4 | 0.000 | 1.114 | 0.000 |
H5 | 1.404 | -0.572 | 0.000 |
C6 | 1.330 | 0.495 | 0.000 |
H7 | 3.408 | 0.734 | 0.000 |
H8 | 2.430 | 2.281 | 0.000 |
C9 | 2.444 | 1.206 | 0.000 |
H10 | -2.359 | -0.961 | 0.862 |
H11 | -2.359 | -0.961 | -0.862 |
C12 | -1.704 | -0.859 | 0.000 |
H13 | -1.261 | -2.955 | 0.000 |
H14 | -0.083 | -2.010 | -0.879 |
H15 | -0.083 | -2.010 | 0.879 |
C16 | -0.715 | -2.019 | 0.000 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0782 | 2.2466 | 2.0283 | 3.8889 | 3.4402 | 5.4568 | 4.5664 | 4.4670 | 2.4118 | 2.4118 | 2.1498 | 4.2899 | 3.9083 | 3.9083 | 3.5363 | C2 | 1.0782 | 2.0404 | 1.3253 | 2.8459 | 2.5364 | 4.6168 | 4.0205 | 3.7055 | 2.0966 | 2.0966 | 1.5074 | 3.5189 | 2.9423 | 2.9423 | 2.6284 | H3 | 2.2466 | 2.0404 | 1.0770 | 3.0882 | 2.1396 | 3.6833 | 2.4063 | 2.6117 | 4.0444 | 4.0444 | 3.5061 | 5.3043 | 4.2936 | 4.2936 | 4.2744 | C4 | 2.0283 | 1.3253 | 1.0770 | 2.1945 | 1.4670 | 3.4293 | 2.6954 | 2.4457 | 3.2575 | 3.2575 | 2.6072 | 4.2602 | 3.2469 | 3.2469 | 3.2136 | H5 | 3.8889 | 2.8459 | 3.0882 | 2.1945 | 1.0702 | 2.3924 | 3.0319 | 2.0599 | 3.8797 | 3.8797 | 3.1209 | 3.5749 | 2.2474 | 2.2474 | 2.5656 | C6 | 3.4402 | 2.5364 | 2.1396 | 1.4670 | 1.0702 | 2.0918 | 2.0970 | 1.3212 | 4.0583 | 4.0583 | 3.3225 | 4.3150 | 3.0078 | 3.0078 | 3.2409 | H7 | 5.4568 | 4.6168 | 3.6833 | 3.4293 | 2.3924 | 2.0918 | 1.8300 | 1.0733 | 6.0723 | 6.0723 | 5.3545 | 5.9508 | 4.5268 | 4.5268 | 4.9578 | H8 | 4.5664 | 4.0205 | 2.4063 | 2.6954 | 3.0319 | 2.0970 | 1.8300 | 1.0751 | 5.8463 | 5.8463 | 5.1910 | 6.4060 | 5.0497 | 5.0497 | 5.3270 | C9 | 4.4670 | 3.7055 | 2.6117 | 2.4457 | 2.0599 | 1.3212 | 1.0733 | 1.0751 | 5.3387 | 5.3387 | 4.6333 | 5.5713 | 4.1833 | 4.1833 | 4.5141 | H10 | 2.4118 | 2.0966 | 4.0444 | 3.2575 | 3.8797 | 4.0583 | 6.0723 | 5.8463 | 5.3387 | 1.7249 | 1.0877 | 2.4347 | 3.0521 | 2.5065 | 2.1369 | H11 | 2.4118 | 2.0966 | 4.0444 | 3.2575 | 3.8797 | 4.0583 | 6.0723 | 5.8463 | 5.3387 | 1.7249 | 1.0877 | 2.4347 | 2.5065 | 3.0521 | 2.1369 | C12 | 2.1498 | 1.5074 | 3.5061 | 2.6072 | 3.1209 | 3.3225 | 5.3545 | 5.1910 | 4.6333 | 1.0877 | 1.0877 | 2.1420 | 2.1738 | 2.1738 | 1.5240 | H13 | 4.2899 | 3.5189 | 5.3043 | 4.2602 | 3.5749 | 4.3150 | 5.9508 | 6.4060 | 5.5713 | 2.4347 | 2.4347 | 2.1420 | 1.7474 | 1.7474 | 1.0838 | H14 | 3.9083 | 2.9423 | 4.2936 | 3.2469 | 2.2474 | 3.0078 | 4.5268 | 5.0497 | 4.1833 | 3.0521 | 2.5065 | 2.1738 | 1.7474 | 1.7580 | 1.0828 | H15 | 3.9083 | 2.9423 | 4.2936 | 3.2469 | 2.2474 | 3.0078 | 4.5268 | 5.0497 | 4.1833 | 2.5065 | 3.0521 | 2.1738 | 1.7474 | 1.7580 | 1.0828 | C16 | 3.5363 | 2.6284 | 4.2744 | 3.2136 | 2.5656 | 3.2409 | 4.9578 | 5.3270 | 4.5141 | 2.1369 | 2.1369 | 1.5240 | 1.0838 | 1.0828 | 1.0828 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 114.721 | H1 | C2 | C12 | 111.418 | |
C2 | C4 | H3 | 115.898 | C2 | C4 | C6 | 130.489 | |
C2 | C12 | H10 | 106.666 | C2 | C12 | H11 | 106.666 | |
C2 | C12 | C16 | 120.243 | H3 | C4 | C6 | 113.613 | |
C4 | C2 | C12 | 133.862 | C4 | C6 | H5 | 118.915 | |
C4 | C6 | C9 | 122.520 | H5 | C6 | C9 | 118.565 | |
C6 | C9 | H7 | 121.413 | C6 | C9 | H8 | 121.774 | |
H7 | C9 | H8 | 116.813 | H10 | C12 | H11 | 104.920 | |
H10 | C12 | C16 | 108.661 | H11 | C12 | C16 | 108.661 | |
C12 | C16 | H13 | 109.290 | C12 | C16 | H14 | 111.889 | |
C12 | C16 | H15 | 111.889 | H13 | C16 | H14 | 107.519 | |
H13 | C16 | H15 | 107.519 | H14 | C16 | H15 | 108.546 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.100 | |||
2 | C | -0.465 | |||
3 | H | 0.101 | |||
4 | C | 0.150 | |||
5 | H | 0.128 | |||
6 | C | -0.021 | |||
7 | H | 0.127 | |||
8 | H | 0.118 | |||
9 | C | -0.310 | |||
10 | H | 0.114 | |||
11 | H | 0.114 | |||
12 | C | 0.042 | |||
13 | H | 0.114 | |||
14 | H | 0.148 | |||
15 | H | 0.148 | |||
16 | C | -0.605 |
x | y | z | Total | |
---|---|---|---|---|
-0.534 | -0.490 | 0.000 | 0.724 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 15.657 | 2.702 | 0.000 |
y | 2.702 | 11.019 | 0.000 |
z | 0.000 | 0.000 | 7.967 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |