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 | -233.396670 |
Energy at 298.15K | -233.407856 |
HF Energy | -233.396670 |
Nuclear repulsion energy | 185.210408 |
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' | 3856 | 3708 | 28.86 | |||
2 | A' | 3141 | 3020 | 29.98 | |||
3 | A' | 3053 | 2935 | 49.02 | |||
4 | A' | 3050 | 2932 | 16.10 | |||
5 | A' | 3037 | 2920 | 27.25 | |||
6 | A' | 2974 | 2859 | 61.49 | |||
7 | A' | 1502 | 1444 | 3.04 | |||
8 | A' | 1482 | 1425 | 5.47 | |||
9 | A' | 1472 | 1415 | 2.28 | |||
10 | A' | 1463 | 1407 | 0.22 | |||
11 | A' | 1460 | 1404 | 5.06 | |||
12 | A' | 1403 | 1349 | 2.75 | |||
13 | A' | 1385 | 1331 | 4.90 | |||
14 | A' | 1306 | 1256 | 32.93 | |||
15 | A' | 1244 | 1196 | 32.70 | |||
16 | A' | 1135 | 1091 | 24.46 | |||
17 | A' | 1108 | 1065 | 37.94 | |||
18 | A' | 1088 | 1046 | 31.27 | |||
19 | A' | 1035 | 996 | 0.62 | |||
20 | A' | 917 | 882 | 11.27 | |||
21 | A' | 442 | 425 | 11.88 | |||
22 | A' | 399 | 383 | 0.10 | |||
23 | A' | 183 | 176 | 2.21 | |||
24 | A" | 3134 | 3013 | 45.14 | |||
25 | A" | 3105 | 2986 | 41.00 | |||
26 | A" | 3072 | 2953 | 4.73 | |||
27 | A" | 3007 | 2891 | 59.32 | |||
28 | A" | 1469 | 1412 | 7.49 | |||
29 | A" | 1315 | 1264 | 0.11 | |||
30 | A" | 1306 | 1256 | 0.58 | |||
31 | A" | 1237 | 1189 | 0.08 | |||
32 | A" | 1178 | 1132 | 2.34 | |||
33 | A" | 947 | 911 | 0.02 | |||
34 | A" | 814 | 782 | 1.11 | |||
35 | A" | 750 | 721 | 3.10 | |||
36 | A" | 286 | 275 | 110.30 | |||
37 | A" | 257 | 247 | 1.15 | |||
38 | A" | 118 | 113 | 2.33 | |||
39 | A" | 114 | 110 | 2.80 |
A | B | C |
---|---|---|
0.62552 | 0.06638 | 0.06284 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.357 | -0.334 | 0.000 |
C2 | 0.000 | 0.336 | 0.000 |
C3 | -1.160 | -0.649 | 0.000 |
C4 | -2.520 | 0.033 | 0.000 |
O5 | 2.344 | 0.675 | 0.000 |
H6 | 1.447 | -0.989 | 0.891 |
H7 | 1.447 | -0.989 | -0.891 |
H8 | -0.061 | 0.996 | 0.883 |
H9 | -0.061 | 0.996 | -0.883 |
H10 | -1.080 | -1.311 | 0.881 |
H11 | -1.080 | -1.311 | -0.881 |
H12 | -3.342 | -0.699 | 0.000 |
H13 | -2.644 | 0.675 | 0.888 |
H14 | -2.644 | 0.675 | -0.888 |
H15 | 3.205 | 0.243 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5135 | 2.5369 | 3.8946 | 1.4120 | 1.1099 | 1.1099 | 2.1354 | 2.1354 | 2.7699 | 2.7699 | 4.7129 | 4.2209 | 4.2209 | 1.9362 | C2 | 1.5135 | 1.5218 | 2.5381 | 2.3686 | 2.1550 | 2.1550 | 1.1041 | 1.1041 | 2.1577 | 2.1577 | 3.4981 | 2.8097 | 2.8097 | 3.2066 | C3 | 2.5369 | 1.5218 | 1.5216 | 3.7463 | 2.7762 | 2.7762 | 2.1664 | 2.1664 | 1.1051 | 1.1051 | 2.1820 | 2.1777 | 2.1777 | 4.4557 | C4 | 3.8946 | 2.5381 | 1.5216 | 4.9063 | 4.1926 | 4.1926 | 2.7843 | 2.7843 | 2.1580 | 2.1580 | 1.1007 | 1.1021 | 1.1021 | 5.7292 | O5 | 1.4120 | 2.3686 | 3.7463 | 4.9063 | 2.0908 | 2.0908 | 2.5820 | 2.5820 | 4.0559 | 4.0559 | 5.8495 | 5.0666 | 5.0666 | 0.9637 | H6 | 1.1099 | 2.1550 | 2.7762 | 4.1926 | 2.0908 | 1.7828 | 2.4930 | 3.0600 | 2.5477 | 3.1039 | 4.8794 | 4.4165 | 4.7614 | 2.3249 | H7 | 1.1099 | 2.1550 | 2.7762 | 4.1926 | 2.0908 | 1.7828 | 3.0600 | 2.4930 | 3.1039 | 2.5477 | 4.8794 | 4.7614 | 4.4165 | 2.3249 | H8 | 2.1354 | 1.1041 | 2.1664 | 2.7843 | 2.5820 | 2.4930 | 3.0600 | 1.7658 | 2.5219 | 3.0779 | 3.7966 | 2.6030 | 3.1481 | 3.4663 | H9 | 2.1354 | 1.1041 | 2.1664 | 2.7843 | 2.5820 | 3.0600 | 2.4930 | 1.7658 | 3.0779 | 2.5219 | 3.7966 | 3.1481 | 2.6030 | 3.4663 | H10 | 2.7699 | 2.1577 | 1.1051 | 2.1580 | 4.0559 | 2.5477 | 3.1039 | 2.5219 | 3.0779 | 1.7629 | 2.5028 | 2.5273 | 3.0851 | 4.6432 | H11 | 2.7699 | 2.1577 | 1.1051 | 2.1580 | 4.0559 | 3.1039 | 2.5477 | 3.0779 | 2.5219 | 1.7629 | 2.5028 | 3.0851 | 2.5273 | 4.6432 | H12 | 4.7129 | 3.4981 | 2.1820 | 1.1007 | 5.8495 | 4.8794 | 4.8794 | 3.7966 | 3.7966 | 2.5028 | 2.5028 | 1.7781 | 1.7781 | 6.6143 | H13 | 4.2209 | 2.8097 | 2.1777 | 1.1021 | 5.0666 | 4.4165 | 4.7614 | 2.6030 | 3.1481 | 2.5273 | 3.0851 | 1.7781 | 1.7756 | 5.9321 | H14 | 4.2209 | 2.8097 | 2.1777 | 1.1021 | 5.0666 | 4.7614 | 4.4165 | 3.1481 | 2.6030 | 3.0851 | 2.5273 | 1.7781 | 1.7756 | 5.9321 | H15 | 1.9362 | 3.2066 | 4.4557 | 5.7292 | 0.9637 | 2.3249 | 2.3249 | 3.4663 | 3.4663 | 4.6432 | 4.6432 | 6.6143 | 5.9321 | 5.9321 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.402 | C1 | C2 | H8 | 108.316 | |
C1 | C2 | H9 | 108.316 | C1 | O5 | H15 | 107.681 | |
C2 | C1 | O5 | 108.073 | C2 | C1 | H6 | 109.500 | |
C2 | C1 | H7 | 109.500 | C2 | C3 | C4 | 113.020 | |
C2 | C3 | H10 | 109.422 | C2 | C3 | H11 | 109.422 | |
C3 | C2 | H8 | 110.167 | C3 | C2 | H9 | 110.167 | |
C3 | C4 | H12 | 111.626 | C3 | C4 | H13 | 111.197 | |
C3 | C4 | H14 | 111.197 | C4 | C3 | H10 | 109.459 | |
C4 | C3 | H11 | 109.459 | O5 | C1 | H6 | 111.444 | |
O5 | C1 | H7 | 111.444 | H6 | C1 | H7 | 106.862 | |
H8 | C2 | H9 | 106.193 | H10 | C3 | H11 | 105.805 | |
H12 | C4 | H13 | 107.646 | H12 | C4 | H14 | 107.646 | |
H13 | C4 | H14 | 107.324 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.102 | |||
2 | C | -0.085 | |||
3 | C | -0.123 | |||
4 | C | -0.074 | |||
5 | O | -0.276 | |||
6 | H | 0.019 | |||
7 | H | 0.019 | |||
8 | H | 0.040 | |||
9 | H | 0.040 | |||
10 | H | 0.035 | |||
11 | H | 0.035 | |||
12 | H | 0.039 | |||
13 | H | 0.043 | |||
14 | H | 0.043 | |||
15 | H | 0.143 |
x | y | z | Total | |
---|---|---|---|---|
0.382 | -1.383 | 0.000 | 1.435 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.782 | 0.019 | 0.000 |
y | 0.019 | 6.999 | 0.000 |
z | 0.000 | 0.000 | 6.522 |
<r2> | 185.878 |
---|---|
(<r2>)1/2 | 13.634 |