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 | -233.603117 |
Energy at 298.15K | -233.614295 |
HF Energy | -233.603117 |
Nuclear repulsion energy | 185.261044 |
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' | 3830 | 3632 | 17.17 | |||
2 | A' | 3152 | 2989 | 36.54 | |||
3 | A' | 3074 | 2916 | 52.46 | |||
4 | A' | 3070 | 2912 | 17.37 | |||
5 | A' | 3055 | 2897 | 24.49 | |||
6 | A' | 3003 | 2848 | 58.73 | |||
7 | A' | 1562 | 1481 | 3.11 | |||
8 | A' | 1542 | 1462 | 5.83 | |||
9 | A' | 1529 | 1450 | 1.21 | |||
10 | A' | 1522 | 1443 | 0.13 | |||
11 | A' | 1491 | 1413 | 8.04 | |||
12 | A' | 1445 | 1370 | 2.95 | |||
13 | A' | 1420 | 1346 | 4.29 | |||
14 | A' | 1336 | 1267 | 28.01 | |||
15 | A' | 1267 | 1201 | 44.17 | |||
16 | A' | 1142 | 1083 | 11.74 | |||
17 | A' | 1108 | 1051 | 58.66 | |||
18 | A' | 1089 | 1032 | 18.32 | |||
19 | A' | 1031 | 978 | 1.67 | |||
20 | A' | 925 | 877 | 14.02 | |||
21 | A' | 444 | 421 | 13.09 | |||
22 | A' | 398 | 378 | 0.10 | |||
23 | A' | 186 | 176 | 2.54 | |||
24 | A" | 3148 | 2985 | 58.08 | |||
25 | A" | 3123 | 2962 | 39.81 | |||
26 | A" | 3087 | 2928 | 5.71 | |||
27 | A" | 3033 | 2876 | 61.53 | |||
28 | A" | 1533 | 1454 | 7.63 | |||
29 | A" | 1347 | 1277 | 0.02 | |||
30 | A" | 1337 | 1268 | 1.15 | |||
31 | A" | 1268 | 1202 | 0.12 | |||
32 | A" | 1205 | 1143 | 2.45 | |||
33 | A" | 969 | 918 | 0.04 | |||
34 | A" | 825 | 782 | 1.60 | |||
35 | A" | 753 | 714 | 2.68 | |||
36 | A" | 294 | 279 | 128.85 | |||
37 | A" | 254 | 240 | 0.91 | |||
38 | A" | 117 | 111 | 2.06 | |||
39 | A" | 112 | 106 | 4.15 |
A | B | C |
---|---|---|
0.62769 | 0.06625 | 0.06272 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.356 | -0.340 | 0.000 |
C2 | 0.000 | 0.339 | 0.000 |
C3 | -1.164 | -0.647 | 0.000 |
C4 | -2.523 | 0.043 | 0.000 |
O5 | 2.351 | 0.666 | 0.000 |
H6 | 1.445 | -0.988 | 0.886 |
H7 | 1.445 | -0.988 | -0.886 |
H8 | -0.059 | 0.993 | 0.879 |
H9 | -0.059 | 0.993 | -0.879 |
H10 | -1.088 | -1.303 | 0.877 |
H11 | -1.088 | -1.303 | -0.877 |
H12 | -3.341 | -0.684 | 0.000 |
H13 | -2.642 | 0.679 | 0.883 |
H14 | -2.642 | 0.679 | -0.883 |
H15 | 3.212 | 0.231 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5161 | 2.5381 | 3.8975 | 1.4148 | 1.1018 | 1.1018 | 2.1329 | 2.1329 | 2.7692 | 2.7692 | 4.7091 | 4.2194 | 4.2194 | 1.9419 | C2 | 1.5161 | 1.5255 | 2.5403 | 2.3732 | 2.1532 | 2.1532 | 1.0967 | 1.0967 | 2.1563 | 2.1563 | 3.4939 | 2.8068 | 2.8068 | 3.2134 | C3 | 2.5381 | 1.5255 | 1.5246 | 3.7517 | 2.7766 | 2.7766 | 2.1637 | 2.1637 | 1.0978 | 1.0978 | 2.1774 | 2.1741 | 2.1741 | 4.4627 | C4 | 3.8975 | 2.5403 | 1.5246 | 4.9133 | 4.1950 | 4.1950 | 2.7828 | 2.7828 | 2.1544 | 2.1544 | 1.0941 | 1.0950 | 1.0950 | 5.7377 | O5 | 1.4148 | 2.3732 | 3.7517 | 4.9133 | 2.0836 | 2.0836 | 2.5857 | 2.5857 | 4.0584 | 4.0584 | 5.8493 | 5.0705 | 5.0705 | 0.9644 | H6 | 1.1018 | 2.1532 | 2.7766 | 4.1950 | 2.0836 | 1.7729 | 2.4875 | 3.0500 | 2.5529 | 3.1028 | 4.8772 | 4.4149 | 4.7563 | 2.3222 | H7 | 1.1018 | 2.1532 | 2.7766 | 4.1950 | 2.0836 | 1.7729 | 3.0500 | 2.4875 | 3.1028 | 2.5529 | 4.8772 | 4.7563 | 4.4149 | 2.3222 | H8 | 2.1329 | 1.0967 | 2.1637 | 2.7828 | 2.5857 | 2.4875 | 3.0500 | 1.7571 | 2.5158 | 3.0678 | 3.7883 | 2.6021 | 3.1424 | 3.4712 | H9 | 2.1329 | 1.0967 | 2.1637 | 2.7828 | 2.5857 | 3.0500 | 2.4875 | 1.7571 | 3.0678 | 2.5158 | 3.7883 | 3.1424 | 2.6021 | 3.4712 | H10 | 2.7692 | 2.1563 | 1.0978 | 2.1544 | 4.0584 | 2.5529 | 3.1028 | 2.5158 | 3.0678 | 1.7543 | 2.4957 | 2.5193 | 3.0734 | 4.6487 | H11 | 2.7692 | 2.1563 | 1.0978 | 2.1544 | 4.0584 | 3.1028 | 2.5529 | 3.0678 | 2.5158 | 1.7543 | 2.4957 | 3.0734 | 2.5193 | 4.6487 | H12 | 4.7091 | 3.4939 | 2.1774 | 1.0941 | 5.8493 | 4.8772 | 4.8772 | 3.7883 | 3.7883 | 2.4957 | 2.4957 | 1.7680 | 1.7680 | 6.6160 | H13 | 4.2194 | 2.8068 | 2.1741 | 1.0950 | 5.0705 | 4.4149 | 4.7563 | 2.6021 | 3.1424 | 2.5193 | 3.0734 | 1.7680 | 1.7663 | 5.9371 | H14 | 4.2194 | 2.8068 | 2.1741 | 1.0950 | 5.0705 | 4.7563 | 4.4149 | 3.1424 | 2.6021 | 3.0734 | 2.5193 | 1.7680 | 1.7663 | 5.9371 | H15 | 1.9419 | 3.2134 | 4.4627 | 5.7377 | 0.9644 | 2.3222 | 2.3222 | 3.4712 | 3.4712 | 4.6487 | 4.6487 | 6.6160 | 5.9371 | 5.9371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 113.116 | C1 | C2 | H8 | 108.372 | |
C1 | C2 | H9 | 108.372 | C1 | O5 | H15 | 107.907 | |
C2 | C1 | O5 | 108.086 | C2 | C1 | H6 | 109.651 | |
C2 | C1 | H7 | 109.651 | C2 | C3 | C4 | 112.788 | |
C2 | C3 | H10 | 109.486 | C2 | C3 | H11 | 109.486 | |
C3 | C2 | H8 | 110.133 | C3 | C2 | H9 | 110.133 | |
C3 | C4 | H12 | 111.440 | C3 | C4 | H13 | 111.122 | |
C3 | C4 | H14 | 111.122 | C4 | C3 | H10 | 109.397 | |
C4 | C3 | H11 | 109.397 | O5 | C1 | H6 | 111.161 | |
O5 | C1 | H7 | 111.161 | H6 | C1 | H7 | 107.126 | |
H8 | C2 | H9 | 106.474 | H10 | C3 | H11 | 106.065 | |
H12 | C4 | H13 | 107.732 | H12 | C4 | H14 | 107.732 | |
H13 | C4 | H14 | 107.512 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.075 | |||
2 | C | -0.321 | |||
3 | C | -0.325 | |||
4 | C | -0.516 | |||
5 | O | -0.637 | |||
6 | H | 0.141 | |||
7 | H | 0.141 | |||
8 | H | 0.175 | |||
9 | H | 0.175 | |||
10 | H | 0.162 | |||
11 | H | 0.162 | |||
12 | H | 0.170 | |||
13 | H | 0.171 | |||
14 | H | 0.171 | |||
15 | H | 0.407 |
x | y | z | Total | |
---|---|---|---|---|
0.315 | -1.514 | 0.000 | 1.546 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.199 | 0.072 | 0.000 |
y | 0.072 | 6.545 | 0.000 |
z | 0.000 | 0.000 | 6.194 |
<r2> | 185.899 |
---|---|
(<r2>)1/2 | 13.634 |