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 | -346.899458 |
Energy at 298.15K | -346.908447 |
Nuclear repulsion energy | 346.332638 |
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' | 3208 | 3100 | 6.10 | |||
2 | A' | 3195 | 3089 | 10.86 | |||
3 | A' | 3188 | 3082 | 21.05 | |||
4 | A' | 3172 | 3066 | 11.95 | |||
5 | A' | 3165 | 3059 | 1.79 | |||
6 | A' | 3127 | 3023 | 22.37 | |||
7 | A' | 3002 | 2902 | 51.05 | |||
8 | A' | 1646 | 1591 | 69.68 | |||
9 | A' | 1628 | 1574 | 20.89 | |||
10 | A' | 1535 | 1484 | 83.90 | |||
11 | A' | 1509 | 1459 | 28.62 | |||
12 | A' | 1493 | 1443 | 4.61 | |||
13 | A' | 1478 | 1429 | 9.04 | |||
14 | A' | 1363 | 1318 | 10.69 | |||
15 | A' | 1337 | 1292 | 28.36 | |||
16 | A' | 1278 | 1235 | 215.09 | |||
17 | A' | 1206 | 1166 | 7.81 | |||
18 | A' | 1199 | 1159 | 16.37 | |||
19 | A' | 1181 | 1142 | 3.16 | |||
20 | A' | 1107 | 1070 | 9.86 | |||
21 | A' | 1070 | 1034 | 54.10 | |||
22 | A' | 1045 | 1010 | 2.98 | |||
23 | A' | 1016 | 982 | 1.72 | |||
24 | A' | 801 | 774 | 14.71 | |||
25 | A' | 632 | 610 | 0.47 | |||
26 | A' | 562 | 543 | 6.45 | |||
27 | A' | 448 | 434 | 0.84 | |||
28 | A' | 257 | 248 | 2.28 | |||
29 | A" | 3056 | 2954 | 39.38 | |||
30 | A" | 1495 | 1446 | 7.04 | |||
31 | A" | 1175 | 1136 | 1.06 | |||
32 | A" | 996 | 963 | 0.19 | |||
33 | A" | 978 | 945 | 0.02 | |||
34 | A" | 906 | 876 | 7.69 | |||
35 | A" | 836 | 808 | 0.07 | |||
36 | A" | 773 | 747 | 54.51 | |||
37 | A" | 711 | 687 | 25.58 | |||
38 | A" | 523 | 506 | 8.94 | |||
39 | A" | 427 | 413 | 0.00 | |||
40 | A" | 272 | 263 | 0.47 | |||
41 | A" | 209 | 202 | 0.11 | |||
42 | A" | 97 | 94 | 4.01 |
A | B | C |
---|---|---|
0.16945 | 0.05229 | 0.04026 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.527 | 0.000 |
C2 | 0.922 | -0.519 | 0.000 |
C3 | 0.466 | -1.835 | 0.000 |
C4 | -0.891 | -2.120 | 0.000 |
C5 | -1.806 | -1.068 | 0.000 |
C6 | -1.369 | 0.245 | 0.000 |
O7 | 0.333 | 1.849 | 0.000 |
C8 | 1.706 | 2.201 | 0.000 |
H9 | 1.983 | -0.324 | 0.000 |
H10 | 1.188 | -2.641 | 0.000 |
H11 | -1.236 | -3.145 | 0.000 |
H12 | -2.868 | -1.274 | 0.000 |
H13 | -2.067 | 1.071 | 0.000 |
H14 | 1.737 | 3.288 | 0.000 |
H15 | 2.217 | 1.826 | 0.891 |
H16 | 2.217 | 1.826 | -0.891 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3942 | 2.4081 | 2.7934 | 2.4097 | 1.3977 | 1.3631 | 2.3900 | 2.1584 | 3.3838 | 3.8746 | 3.3870 | 2.1369 | 3.2617 | 2.7193 | 2.7193 | C2 | 1.3942 | 1.3935 | 2.4190 | 2.7823 | 2.4146 | 2.4399 | 2.8307 | 1.0793 | 2.1390 | 3.3989 | 3.8644 | 3.3848 | 3.8928 | 2.8230 | 2.8230 | C3 | 2.4081 | 1.3935 | 1.3863 | 2.3973 | 2.7736 | 3.6869 | 4.2229 | 2.1418 | 1.0822 | 2.1471 | 3.3806 | 3.8546 | 5.2786 | 4.1554 | 4.1554 | C4 | 2.7934 | 2.4190 | 1.3863 | 1.3938 | 2.4128 | 4.1538 | 5.0418 | 3.3895 | 2.1436 | 1.0812 | 2.1503 | 3.4006 | 6.0129 | 5.1016 | 5.1016 | C5 | 2.4097 | 2.7823 | 2.3973 | 1.3938 | 1.3840 | 3.6174 | 4.7981 | 3.8615 | 3.3818 | 2.1533 | 1.0821 | 2.1551 | 5.6151 | 5.0351 | 5.0351 | C6 | 1.3977 | 2.4146 | 2.7736 | 2.4128 | 1.3840 | 2.3388 | 3.6444 | 3.4002 | 3.8558 | 3.3923 | 2.1343 | 1.0812 | 4.3484 | 4.0188 | 4.0188 | O7 | 1.3631 | 2.4399 | 3.6869 | 4.1538 | 3.6174 | 2.3388 | 1.4173 | 2.7288 | 4.5708 | 5.2346 | 4.4724 | 2.5227 | 2.0105 | 2.0839 | 2.0839 | C8 | 2.3900 | 2.8307 | 4.2229 | 5.0418 | 4.7981 | 3.6444 | 1.4173 | 2.5406 | 4.8699 | 6.1021 | 5.7446 | 3.9381 | 1.0868 | 1.0935 | 1.0935 | H9 | 2.1584 | 1.0793 | 2.1418 | 3.3895 | 3.8615 | 3.4002 | 2.7288 | 2.5406 | 2.4496 | 4.2803 | 4.9436 | 4.2835 | 3.6201 | 2.3393 | 2.3393 | H10 | 3.3838 | 2.1390 | 1.0822 | 2.1436 | 3.3818 | 3.8558 | 4.5708 | 4.8699 | 2.4496 | 2.4759 | 4.2803 | 4.9368 | 5.9541 | 4.6699 | 4.6699 | H11 | 3.8746 | 3.3989 | 2.1471 | 1.0812 | 2.1533 | 3.3923 | 5.2346 | 6.1021 | 4.2803 | 2.4759 | 2.4826 | 4.2968 | 7.0866 | 6.1177 | 6.1177 | H12 | 3.3870 | 3.8644 | 3.3806 | 2.1503 | 1.0821 | 2.1343 | 4.4724 | 5.7446 | 4.9436 | 4.2803 | 2.4826 | 2.4783 | 6.4825 | 6.0218 | 6.0218 | H13 | 2.1369 | 3.3848 | 3.8546 | 3.4006 | 2.1551 | 1.0812 | 2.5227 | 3.9381 | 4.2835 | 4.9368 | 4.2968 | 2.4783 | 4.4029 | 4.4397 | 4.4397 | H14 | 3.2617 | 3.8928 | 5.2786 | 6.0129 | 5.6151 | 4.3484 | 2.0105 | 1.0868 | 3.6201 | 5.9541 | 7.0866 | 6.4825 | 4.4029 | 1.7775 | 1.7775 | H15 | 2.7193 | 2.8230 | 4.1554 | 5.1016 | 5.0351 | 4.0188 | 2.0839 | 1.0935 | 2.3393 | 4.6699 | 6.1177 | 6.0218 | 4.4397 | 1.7775 | 1.7821 | H16 | 2.7193 | 2.8230 | 4.1554 | 5.1016 | 5.0351 | 4.0188 | 2.0839 | 1.0935 | 2.3393 | 4.6699 | 6.1177 | 6.0218 | 4.4397 | 1.7775 | 1.7821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.504 | C1 | C2 | H9 | 121.001 | |
C1 | C6 | C5 | 120.056 | C1 | C6 | H13 | 118.531 | |
C1 | O7 | C8 | 118.529 | C2 | C1 | C6 | 119.731 | |
C2 | C1 | O7 | 124.473 | C2 | C3 | C4 | 120.963 | |
C2 | C3 | H10 | 119.003 | C3 | C2 | H9 | 119.494 | |
C3 | C4 | C5 | 119.152 | C3 | C4 | H11 | 120.452 | |
C4 | C3 | H10 | 120.034 | C4 | C5 | C6 | 120.594 | |
C4 | C5 | H12 | 120.039 | C5 | C4 | H11 | 120.396 | |
C5 | C6 | H13 | 121.414 | C6 | C1 | O7 | 115.796 | |
C6 | C5 | H12 | 119.367 | O7 | C8 | H14 | 106.065 | |
O7 | C8 | H15 | 111.550 | O7 | C8 | H16 | 111.550 | |
H14 | C8 | H15 | 109.224 | H14 | C8 | H16 | 109.224 | |
H15 | C8 | H16 | 109.149 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.229 | |||
2 | C | -0.195 | |||
3 | C | -0.105 | |||
4 | C | -0.130 | |||
5 | C | -0.096 | |||
6 | C | -0.141 | |||
7 | O | -0.245 | |||
8 | C | -0.101 | |||
9 | H | 0.098 | |||
10 | H | 0.105 | |||
11 | H | 0.102 | |||
12 | H | 0.105 | |||
13 | H | 0.107 | |||
14 | H | 0.113 | |||
15 | H | 0.077 | |||
16 | H | 0.077 |
x | y | z | Total | |
---|---|---|---|---|
1.284 | 0.188 | 0.000 | 1.298 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.110 | 1.605 | 0.000 |
y | 1.605 | 15.344 | 0.000 |
z | 0.000 | 0.000 | 6.923 |
<r2> | 273.926 |
---|---|
(<r2>)1/2 | 16.551 |