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 | -233.373323 |
Energy at 298.15K | -233.384520 |
HF Energy | -233.142447 |
Nuclear repulsion energy | 184.810665 |
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' | 3777 | 3585 | 13.85 | |||
2 | A' | 3153 | 2993 | 38.58 | |||
3 | A' | 3081 | 2924 | 49.03 | |||
4 | A' | 3077 | 2920 | 16.32 | |||
5 | A' | 3061 | 2905 | 26.61 | |||
6 | A' | 3018 | 2865 | 52.91 | |||
7 | A' | 1579 | 1499 | 2.81 | |||
8 | A' | 1560 | 1481 | 4.56 | |||
9 | A' | 1547 | 1469 | 0.76 | |||
10 | A' | 1540 | 1462 | 0.24 | |||
11 | A' | 1497 | 1421 | 9.94 | |||
12 | A' | 1461 | 1387 | 1.82 | |||
13 | A' | 1430 | 1358 | 3.11 | |||
14 | A' | 1345 | 1277 | 20.14 | |||
15 | A' | 1272 | 1207 | 49.47 | |||
16 | A' | 1141 | 1083 | 0.71 | |||
17 | A' | 1091 | 1035 | 26.48 | |||
18 | A' | 1084 | 1029 | 60.37 | |||
19 | A' | 1026 | 974 | 0.36 | |||
20 | A' | 926 | 879 | 13.43 | |||
21 | A' | 444 | 421 | 13.38 | |||
22 | A' | 400 | 380 | 0.10 | |||
23 | A' | 188 | 179 | 2.61 | |||
24 | A" | 3151 | 2991 | 62.08 | |||
25 | A" | 3128 | 2969 | 40.24 | |||
26 | A" | 3092 | 2935 | 7.66 | |||
27 | A" | 3049 | 2894 | 56.70 | |||
28 | A" | 1551 | 1472 | 6.11 | |||
29 | A" | 1357 | 1288 | 0.05 | |||
30 | A" | 1346 | 1278 | 1.16 | |||
31 | A" | 1278 | 1213 | 0.09 | |||
32 | A" | 1217 | 1155 | 2.32 | |||
33 | A" | 977 | 928 | 0.09 | |||
34 | A" | 833 | 791 | 1.49 | |||
35 | A" | 760 | 721 | 1.72 | |||
36 | A" | 292 | 277 | 126.22 | |||
37 | A" | 256 | 243 | 1.17 | |||
38 | A" | 118 | 112 | 1.96 | |||
39 | A" | 112 | 106 | 4.69 |
A | B | C |
---|---|---|
0.62386 | 0.06592 | 0.06239 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.357 | -0.341 | 0.000 |
C2 | 0.000 | 0.339 | 0.000 |
C3 | -1.161 | -0.655 | 0.000 |
C4 | -2.526 | 0.033 | 0.000 |
O5 | 2.349 | 0.683 | 0.000 |
H6 | 1.452 | -0.984 | 0.887 |
H7 | 1.452 | -0.984 | -0.887 |
H8 | -0.061 | 0.991 | 0.879 |
H9 | -0.061 | 0.991 | -0.879 |
H10 | -1.083 | -1.309 | 0.878 |
H11 | -1.083 | -1.309 | -0.878 |
H12 | -3.340 | -0.698 | 0.000 |
H13 | -2.645 | 0.668 | 0.883 |
H14 | -2.645 | 0.668 | -0.883 |
H15 | 3.213 | 0.247 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5176 | 2.5375 | 3.9005 | 1.4254 | 1.1000 | 1.1000 | 2.1346 | 2.1346 | 2.7677 | 2.7677 | 4.7096 | 4.2204 | 4.2204 | 1.9469 | C2 | 1.5176 | 1.5293 | 2.5444 | 2.3735 | 2.1557 | 2.1557 | 1.0959 | 1.0959 | 2.1590 | 2.1590 | 3.4969 | 2.8081 | 2.8081 | 3.2138 | C3 | 2.5375 | 1.5293 | 1.5285 | 3.7564 | 2.7793 | 2.7793 | 2.1662 | 2.1662 | 1.0971 | 1.0971 | 2.1785 | 2.1757 | 2.1757 | 4.4661 | C4 | 3.9005 | 2.5444 | 1.5285 | 4.9176 | 4.2007 | 4.2007 | 2.7863 | 2.7863 | 2.1571 | 2.1571 | 1.0937 | 1.0944 | 1.0944 | 5.7425 | O5 | 1.4254 | 2.3735 | 3.7564 | 4.9176 | 2.0904 | 2.0904 | 2.5838 | 2.5838 | 4.0638 | 4.0638 | 5.8532 | 5.0713 | 5.0713 | 0.9676 | H6 | 1.1000 | 2.1557 | 2.7793 | 4.2007 | 2.0904 | 1.7742 | 2.4881 | 3.0513 | 2.5559 | 3.1060 | 4.8813 | 4.4177 | 4.7593 | 2.3244 | H7 | 1.1000 | 2.1557 | 2.7793 | 4.2007 | 2.0904 | 1.7742 | 3.0513 | 2.4881 | 3.1060 | 2.5559 | 4.8813 | 4.7593 | 4.4177 | 2.3244 | H8 | 2.1346 | 1.0959 | 2.1662 | 2.7863 | 2.5838 | 2.4881 | 3.0513 | 1.7585 | 2.5164 | 3.0691 | 3.7906 | 2.6037 | 3.1443 | 3.4706 | H9 | 2.1346 | 1.0959 | 2.1662 | 2.7863 | 2.5838 | 3.0513 | 2.4881 | 1.7585 | 3.0691 | 2.5164 | 3.7906 | 3.1443 | 2.6037 | 3.4706 | H10 | 2.7677 | 2.1590 | 1.0971 | 2.1571 | 4.0638 | 2.5559 | 3.1060 | 2.5164 | 3.0691 | 1.7554 | 2.4970 | 2.5196 | 3.0740 | 4.6525 | H11 | 2.7677 | 2.1590 | 1.0971 | 2.1571 | 4.0638 | 3.1060 | 2.5559 | 3.0691 | 2.5164 | 1.7554 | 2.4970 | 3.0740 | 2.5196 | 4.6525 | H12 | 4.7096 | 3.4969 | 2.1785 | 1.0937 | 5.8532 | 4.8813 | 4.8813 | 3.7906 | 3.7906 | 2.4970 | 2.4970 | 1.7685 | 1.7685 | 6.6198 | H13 | 4.2204 | 2.8081 | 2.1757 | 1.0944 | 5.0713 | 4.4177 | 4.7593 | 2.6037 | 3.1443 | 2.5196 | 3.0740 | 1.7685 | 1.7668 | 5.9388 | H14 | 4.2204 | 2.8081 | 2.1757 | 1.0944 | 5.0713 | 4.7593 | 4.4177 | 3.1443 | 2.6037 | 3.0740 | 2.5196 | 1.7685 | 1.7668 | 5.9388 | H15 | 1.9469 | 3.2138 | 4.4661 | 5.7425 | 0.9676 | 2.3244 | 2.3244 | 3.4706 | 3.4706 | 4.6525 | 4.6525 | 6.6198 | 5.9388 | 5.9388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.783 | C1 | C2 | H8 | 108.453 | |
C1 | C2 | H9 | 108.453 | C1 | O5 | H15 | 107.343 | |
C2 | C1 | O5 | 107.468 | C2 | C1 | H6 | 109.859 | |
C2 | C1 | H7 | 109.859 | C2 | C3 | C4 | 112.636 | |
C2 | C3 | H10 | 109.478 | C2 | C3 | H11 | 109.478 | |
C3 | C2 | H8 | 110.119 | C3 | C2 | H9 | 110.119 | |
C3 | C4 | H12 | 111.286 | C3 | C4 | H13 | 111.014 | |
C3 | C4 | H14 | 111.014 | C4 | C3 | H10 | 109.390 | |
C4 | C3 | H11 | 109.390 | O5 | C1 | H6 | 111.080 | |
O5 | C1 | H7 | 111.080 | H6 | C1 | H7 | 107.505 | |
H8 | C2 | H9 | 106.710 | H10 | C3 | H11 | 106.268 | |
H12 | C4 | H13 | 107.856 | H12 | C4 | H14 | 107.856 | |
H13 | C4 | H14 | 107.655 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.029 | |||
2 | C | -0.274 | |||
3 | C | -0.276 | |||
4 | C | -0.455 | |||
5 | O | -0.644 | |||
6 | H | 0.122 | |||
7 | H | 0.122 | |||
8 | H | 0.152 | |||
9 | H | 0.152 | |||
10 | H | 0.139 | |||
11 | H | 0.139 | |||
12 | H | 0.149 | |||
13 | H | 0.150 | |||
14 | H | 0.150 | |||
15 | H | 0.401 |
x | y | z | Total | |
---|---|---|---|---|
0.291 | -1.545 | 0.000 | 1.572 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.146 | 0.090 | 0.000 |
y | 0.090 | 6.488 | 0.000 |
z | 0.000 | 0.000 | 6.152 |
<r2> | 187.010 |
---|---|
(<r2>)1/2 | 13.675 |