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 | -418.342549 |
Energy at 298.15K | -418.349820 |
Nuclear repulsion energy | 404.226173 |
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' | 3546 | 3408 | 43.36 | |||
2 | A' | 3253 | 3126 | 1.20 | |||
3 | A' | 3236 | 3110 | 6.08 | |||
4 | A' | 3224 | 3099 | 7.82 | |||
5 | A' | 3214 | 3089 | 8.74 | |||
6 | A' | 3202 | 3077 | 0.35 | |||
7 | A' | 1774 | 1705 | 199.11 | |||
8 | A' | 1647 | 1583 | 14.18 | |||
9 | A' | 1626 | 1563 | 5.23 | |||
10 | A' | 1543 | 1483 | 2.32 | |||
11 | A' | 1507 | 1448 | 17.87 | |||
12 | A' | 1409 | 1354 | 102.23 | |||
13 | A' | 1376 | 1322 | 7.78 | |||
14 | A' | 1354 | 1301 | 3.60 | |||
15 | A' | 1238 | 1190 | 5.41 | |||
16 | A' | 1230 | 1182 | 0.65 | |||
17 | A' | 1198 | 1152 | 135.74 | |||
18 | A' | 1125 | 1081 | 18.74 | |||
19 | A' | 1081 | 1039 | 188.23 | |||
20 | A' | 1062 | 1021 | 35.32 | |||
21 | A' | 1038 | 998 | 5.78 | |||
22 | A' | 782 | 752 | 3.83 | |||
23 | A' | 656 | 630 | 0.29 | |||
24 | A' | 637 | 612 | 51.15 | |||
25 | A' | 502 | 483 | 6.19 | |||
26 | A' | 392 | 376 | 8.52 | |||
27 | A' | 215 | 207 | 1.15 | |||
28 | A" | 1052 | 1011 | 0.23 | |||
29 | A" | 1028 | 989 | 0.15 | |||
30 | A" | 986 | 948 | 2.93 | |||
31 | A" | 887 | 852 | 0.02 | |||
32 | A" | 844 | 812 | 0.35 | |||
33 | A" | 738 | 709 | 153.99 | |||
34 | A" | 734 | 705 | 23.41 | |||
35 | A" | 601 | 578 | 99.39 | |||
36 | A" | 441 | 424 | 14.12 | |||
37 | A" | 429 | 413 | 3.31 | |||
38 | A" | 166 | 159 | 1.95 | |||
39 | A" | 97 | 93 | 0.55 |
A | B | C |
---|---|---|
0.12773 | 0.04114 | 0.03112 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.219 | 0.000 |
C2 | 1.271 | -0.361 | 0.000 |
C3 | 1.401 | -1.746 | 0.000 |
C4 | 0.257 | -2.550 | 0.000 |
C5 | -1.013 | -1.967 | 0.000 |
C6 | -1.146 | -0.580 | 0.000 |
C7 | -0.066 | 1.693 | 0.000 |
O8 | 0.899 | 2.454 | 0.000 |
O9 | -1.366 | 2.151 | 0.000 |
H10 | 2.135 | 0.295 | 0.000 |
H11 | 2.385 | -2.200 | 0.000 |
H12 | 0.356 | -3.630 | 0.000 |
H13 | -1.897 | -2.596 | 0.000 |
H14 | -2.120 | -0.108 | 0.000 |
H15 | -1.344 | 3.144 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3974 | 2.4132 | 2.7810 | 2.4098 | 1.3975 | 1.4753 | 2.4084 | 2.3657 | 2.1359 | 3.3975 | 3.8661 | 3.3950 | 2.1455 | 3.2186 | C2 | 1.3974 | 1.3908 | 2.4120 | 2.7923 | 2.4271 | 2.4513 | 2.8394 | 3.6419 | 1.0842 | 2.1501 | 3.3948 | 3.8770 | 3.4008 | 4.3730 | C3 | 2.4132 | 1.3908 | 1.3976 | 2.4237 | 2.8005 | 3.7388 | 4.2295 | 4.7789 | 2.1685 | 1.0845 | 2.1544 | 3.4051 | 3.8829 | 5.6073 | C4 | 2.7810 | 2.4120 | 1.3976 | 1.3975 | 2.4181 | 4.2551 | 5.0445 | 4.9730 | 3.4080 | 2.1567 | 1.0851 | 2.1544 | 3.4076 | 5.9146 | C5 | 2.4098 | 2.7923 | 2.4237 | 1.3975 | 1.3931 | 3.7807 | 4.8167 | 4.1333 | 3.8760 | 3.4064 | 2.1543 | 1.0847 | 2.1634 | 5.1220 | C6 | 1.3975 | 2.4271 | 2.8005 | 2.4181 | 1.3931 | 2.5168 | 3.6589 | 2.7403 | 3.3953 | 3.8851 | 3.3998 | 2.1512 | 1.0825 | 3.7298 | C7 | 1.4753 | 2.4513 | 3.7388 | 4.2551 | 3.7807 | 2.5168 | 1.2289 | 1.3775 | 2.6078 | 4.6009 | 5.3402 | 4.6637 | 2.7321 | 1.9330 | O8 | 2.4084 | 2.8394 | 4.2295 | 5.0445 | 4.8167 | 3.6589 | 1.2289 | 2.2845 | 2.4879 | 4.8855 | 6.1082 | 5.7722 | 3.9598 | 2.3461 | O9 | 2.3657 | 3.6419 | 4.7789 | 4.9730 | 4.1333 | 2.7403 | 1.3775 | 2.2845 | 3.9621 | 5.7447 | 6.0323 | 4.7770 | 2.3823 | 0.9934 | H10 | 2.1359 | 1.0842 | 2.1685 | 3.4080 | 3.8760 | 3.3953 | 2.6078 | 2.4879 | 3.9621 | 2.5071 | 4.3090 | 4.9607 | 4.2740 | 4.4964 | H11 | 3.3975 | 2.1501 | 1.0845 | 2.1567 | 3.4064 | 3.8851 | 4.6009 | 4.8855 | 5.7447 | 2.5071 | 2.4826 | 4.3004 | 4.9674 | 6.5165 | H12 | 3.8661 | 3.3948 | 2.1544 | 1.0851 | 2.1543 | 3.3998 | 5.3402 | 6.1082 | 6.0323 | 4.3090 | 2.4826 | 2.4788 | 4.3053 | 6.9844 | H13 | 3.3950 | 3.8770 | 3.4051 | 2.1544 | 1.0847 | 2.1512 | 4.6637 | 5.7722 | 4.7770 | 4.9607 | 4.3004 | 2.4788 | 2.4979 | 5.7672 | H14 | 2.1455 | 3.4008 | 3.8829 | 3.4076 | 2.1634 | 1.0825 | 2.7321 | 3.9598 | 2.3823 | 4.2740 | 4.9674 | 4.3053 | 2.4979 | 3.3442 | H15 | 3.2186 | 4.3730 | 5.6073 | 5.9146 | 5.1220 | 3.7298 | 1.9330 | 2.3461 | 0.9934 | 4.4964 | 6.5165 | 6.9844 | 5.7672 | 3.3442 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.883 | C1 | C2 | H10 | 118.246 | |
C1 | C6 | C5 | 119.435 | C1 | C6 | H14 | 119.248 | |
C1 | C7 | O8 | 125.661 | C1 | C7 | O9 | 111.997 | |
C2 | C1 | C6 | 120.545 | C2 | C1 | C7 | 117.126 | |
C2 | C3 | C4 | 119.771 | C2 | C3 | H11 | 120.094 | |
C3 | C2 | H10 | 121.872 | C3 | C4 | C5 | 120.256 | |
C3 | C4 | H12 | 119.873 | C4 | C3 | H11 | 120.135 | |
C4 | C5 | C6 | 120.110 | C4 | C5 | H13 | 119.911 | |
C5 | C4 | H12 | 119.871 | C5 | C6 | H14 | 121.318 | |
C6 | C1 | C7 | 122.329 | C6 | C5 | H13 | 119.979 | |
C7 | O9 | H15 | 108.136 | O8 | C7 | O9 | 122.342 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.128 | |||
2 | C | -0.183 | |||
3 | C | -0.216 | |||
4 | C | -0.205 | |||
5 | C | -0.213 | |||
6 | C | -0.198 | |||
7 | C | 0.670 | |||
8 | O | -0.499 | |||
9 | O | -0.578 | |||
10 | H | 0.247 | |||
11 | H | 0.225 | |||
12 | H | 0.225 | |||
13 | H | 0.224 | |||
14 | H | 0.246 | |||
15 | H | 0.383 |
x | y | z | Total | |
---|---|---|---|---|
-1.172 | -1.165 | 0.000 | 1.653 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.764 | -0.284 | 0.000 |
y | -0.284 | 14.808 | 0.000 |
z | 0.000 | 0.000 | 2.933 |
<r2> | 328.553 |
---|---|
(<r2>)1/2 | 18.126 |