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 | -346.736727 |
Energy at 298.15K | -346.745790 |
HF Energy | -346.736727 |
Nuclear repulsion energy | 346.914267 |
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' | 3237 | 3096 | 6.20 | |||
2 | A' | 3226 | 3085 | 8.04 | |||
3 | A' | 3217 | 3077 | 25.06 | |||
4 | A' | 3203 | 3063 | 11.58 | |||
5 | A' | 3193 | 3054 | 1.31 | |||
6 | A' | 3164 | 3026 | 24.56 | |||
7 | A' | 3021 | 2889 | 49.55 | |||
8 | A' | 1685 | 1611 | 86.93 | |||
9 | A' | 1664 | 1592 | 17.60 | |||
10 | A' | 1557 | 1489 | 95.52 | |||
11 | A' | 1516 | 1450 | 46.73 | |||
12 | A' | 1503 | 1438 | 4.53 | |||
13 | A' | 1485 | 1420 | 1.01 | |||
14 | A' | 1375 | 1315 | 4.07 | |||
15 | A' | 1350 | 1291 | 93.13 | |||
16 | A' | 1307 | 1251 | 166.77 | |||
17 | A' | 1227 | 1174 | 11.89 | |||
18 | A' | 1211 | 1158 | 0.91 | |||
19 | A' | 1183 | 1131 | 3.71 | |||
20 | A' | 1121 | 1073 | 10.16 | |||
21 | A' | 1103 | 1055 | 52.45 | |||
22 | A' | 1060 | 1014 | 1.42 | |||
23 | A' | 1017 | 973 | 0.80 | |||
24 | A' | 813 | 777 | 15.98 | |||
25 | A' | 632 | 605 | 0.47 | |||
26 | A' | 569 | 545 | 5.97 | |||
27 | A' | 456 | 436 | 0.88 | |||
28 | A' | 279 | 267 | 3.05 | |||
29 | A" | 3086 | 2952 | 42.90 | |||
30 | A" | 1496 | 1431 | 8.62 | |||
31 | A" | 1187 | 1135 | 0.71 | |||
32 | A" | 1002 | 959 | 0.09 | |||
33 | A" | 986 | 944 | 0.43 | |||
34 | A" | 908 | 869 | 9.14 | |||
35 | A" | 837 | 801 | 0.11 | |||
36 | A" | 774 | 741 | 62.39 | |||
37 | A" | 710 | 679 | 30.35 | |||
38 | A" | 526 | 503 | 10.44 | |||
39 | A" | 427 | 408 | 0.01 | |||
40 | A" | 282 | 270 | 0.38 | |||
41 | A" | 215 | 206 | 0.38 | |||
42 | A" | 94 | 90 | 4.83 |
A | B | C |
---|---|---|
0.16949 | 0.05263 | 0.04047 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.526 | 0.000 |
C2 | 0.926 | -0.513 | 0.000 |
C3 | 0.475 | -1.830 | 0.000 |
C4 | -0.878 | -2.121 | 0.000 |
C5 | -1.797 | -1.075 | 0.000 |
C6 | -1.366 | 0.239 | 0.000 |
O7 | 0.319 | 1.849 | 0.000 |
C8 | 1.687 | 2.204 | 0.000 |
H9 | 1.990 | -0.318 | 0.000 |
H10 | 1.203 | -2.634 | 0.000 |
H11 | -1.218 | -3.150 | 0.000 |
H12 | -2.861 | -1.285 | 0.000 |
H13 | -2.066 | 1.065 | 0.000 |
H14 | 1.716 | 3.292 | 0.000 |
H15 | 2.197 | 1.828 | 0.894 |
H16 | 2.197 | 1.828 | -0.894 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3923 | 2.4043 | 2.7894 | 2.4070 | 1.3957 | 1.3607 | 2.3794 | 2.1618 | 3.3817 | 3.8727 | 3.3861 | 2.1348 | 3.2548 | 2.7055 | 2.7055 | C2 | 1.3923 | 1.3926 | 2.4174 | 2.7809 | 2.4124 | 2.4388 | 2.8214 | 1.0814 | 2.1392 | 3.3990 | 3.8650 | 3.3828 | 3.8860 | 2.8097 | 2.8097 | C3 | 2.4043 | 1.3926 | 1.3845 | 2.3947 | 2.7698 | 3.6828 | 4.2125 | 2.1407 | 1.0840 | 2.1469 | 3.3801 | 3.8525 | 5.2706 | 4.1411 | 4.1411 | C4 | 2.7894 | 2.4174 | 1.3845 | 1.3923 | 2.4098 | 4.1470 | 5.0289 | 3.3882 | 2.1434 | 1.0833 | 2.1511 | 3.4005 | 6.0028 | 5.0846 | 5.0846 | C5 | 2.4070 | 2.7809 | 2.3947 | 1.3923 | 1.3829 | 3.6096 | 4.7847 | 3.8621 | 3.3808 | 2.1538 | 1.0841 | 2.1570 | 5.6048 | 5.0177 | 5.0177 | C6 | 1.3957 | 2.4124 | 2.7698 | 2.4098 | 1.3829 | 2.3307 | 3.6309 | 3.4017 | 3.8538 | 3.3917 | 2.1350 | 1.0830 | 4.3382 | 4.0020 | 4.0020 | O7 | 1.3607 | 2.4388 | 3.6828 | 4.1470 | 3.6096 | 2.3307 | 1.4135 | 2.7364 | 4.5696 | 5.2299 | 4.4651 | 2.5104 | 2.0083 | 2.0796 | 2.0796 | C8 | 2.3794 | 2.8214 | 4.2125 | 5.0289 | 4.7847 | 3.6309 | 1.4135 | 2.5398 | 4.8623 | 6.0914 | 5.7324 | 3.9221 | 1.0885 | 1.0956 | 1.0956 | H9 | 2.1618 | 1.0814 | 2.1407 | 3.3882 | 3.8621 | 3.4017 | 2.7364 | 2.5398 | 2.4465 | 4.2795 | 4.9462 | 4.2852 | 3.6203 | 2.3342 | 2.3342 | H10 | 3.3817 | 2.1392 | 1.0840 | 2.1434 | 3.3808 | 3.8538 | 4.5696 | 4.8623 | 2.4465 | 2.4754 | 4.2812 | 4.9364 | 5.9484 | 4.6585 | 4.6585 | H11 | 3.8727 | 3.3990 | 2.1469 | 1.0833 | 2.1538 | 3.3917 | 5.2299 | 6.0914 | 4.2795 | 2.4754 | 2.4842 | 4.2992 | 7.0786 | 6.1026 | 6.1026 | H12 | 3.3861 | 3.8650 | 3.3801 | 2.1511 | 1.0841 | 2.1350 | 4.4651 | 5.7324 | 4.9462 | 4.2812 | 2.4842 | 2.4815 | 6.4730 | 6.0058 | 6.0058 | H13 | 2.1348 | 3.3828 | 3.8525 | 3.4005 | 2.1570 | 1.0830 | 2.5104 | 3.9221 | 4.2852 | 4.9364 | 4.2992 | 2.4815 | 4.3887 | 4.4214 | 4.4214 | H14 | 3.2548 | 3.8860 | 5.2706 | 6.0028 | 5.6048 | 4.3382 | 2.0083 | 1.0885 | 3.6203 | 5.9484 | 7.0786 | 6.4730 | 4.3887 | 1.7814 | 1.7814 | H15 | 2.7055 | 2.8097 | 4.1411 | 5.0846 | 5.0177 | 4.0020 | 2.0796 | 1.0956 | 2.3342 | 4.6585 | 6.1026 | 6.0058 | 4.4214 | 1.7814 | 1.7890 | H16 | 2.7055 | 2.8097 | 4.1411 | 5.0846 | 5.0177 | 4.0020 | 2.0796 | 1.0956 | 2.3342 | 4.6585 | 6.1026 | 6.0058 | 4.4214 | 1.7814 | 1.7890 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.382 | C1 | C2 | H9 | 121.324 | |
C1 | C6 | C5 | 120.062 | C1 | C6 | H13 | 118.375 | |
C1 | O7 | C8 | 118.105 | C2 | C1 | C6 | 119.827 | |
C2 | C1 | O7 | 124.716 | C2 | C3 | C4 | 121.024 | |
C2 | C3 | H10 | 118.955 | C3 | C2 | H9 | 119.294 | |
C3 | C4 | C5 | 119.167 | C3 | C4 | H11 | 120.420 | |
C4 | C3 | H10 | 120.021 | C4 | C5 | C6 | 120.537 | |
C4 | C5 | H12 | 120.091 | C5 | C4 | H11 | 120.413 | |
C5 | C6 | H13 | 121.562 | C6 | C1 | O7 | 115.457 | |
C6 | C5 | H12 | 119.373 | O7 | C8 | H14 | 106.045 | |
O7 | C8 | H15 | 111.327 | O7 | C8 | H16 | 111.327 | |
H14 | C8 | H15 | 109.299 | H14 | C8 | H16 | 109.299 | |
H15 | C8 | H16 | 109.462 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.179 | |||
2 | C | -0.165 | |||
3 | C | -0.107 | |||
4 | C | -0.120 | |||
5 | C | -0.105 | |||
6 | C | -0.113 | |||
7 | O | -0.345 | |||
8 | C | -0.163 | |||
9 | H | 0.122 | |||
10 | H | 0.108 | |||
11 | H | 0.106 | |||
12 | H | 0.109 | |||
13 | H | 0.119 | |||
14 | H | 0.139 | |||
15 | H | 0.118 | |||
16 | H | 0.118 |
x | y | z | Total | |
---|---|---|---|---|
1.360 | 0.122 | 0.000 | 1.365 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.257 | 1.411 | 0.000 |
y | 1.411 | 14.423 | 0.000 |
z | 0.000 | 0.000 | 5.994 |
<r2> | 272.291 |
---|---|
(<r2>)1/2 | 16.501 |