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 | -233.699233 |
Energy at 298.15K | -233.710337 |
HF Energy | -233.699233 |
Nuclear repulsion energy | 184.211499 |
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 | 3717 | 27.87 | |||
2 | A' | 3098 | 3006 | 40.64 | |||
3 | A' | 3031 | 2942 | 56.82 | |||
4 | A' | 3024 | 2935 | 20.65 | |||
5 | A' | 3015 | 2926 | 27.81 | |||
6 | A' | 2980 | 2892 | 51.23 | |||
7 | A' | 1501 | 1456 | 2.99 | |||
8 | A' | 1486 | 1442 | 5.02 | |||
9 | A' | 1474 | 1430 | 0.43 | |||
10 | A' | 1467 | 1424 | 0.58 | |||
11 | A' | 1435 | 1392 | 5.79 | |||
12 | A' | 1393 | 1352 | 2.49 | |||
13 | A' | 1376 | 1335 | 3.82 | |||
14 | A' | 1299 | 1261 | 21.60 | |||
15 | A' | 1238 | 1201 | 30.97 | |||
16 | A' | 1107 | 1075 | 0.83 | |||
17 | A' | 1064 | 1033 | 0.50 | |||
18 | A' | 1053 | 1021 | 99.49 | |||
19 | A' | 1000 | 970 | 2.64 | |||
20 | A' | 903 | 876 | 11.77 | |||
21 | A' | 439 | 426 | 12.75 | |||
22 | A' | 395 | 383 | 0.10 | |||
23 | A' | 187 | 182 | 2.33 | |||
24 | A" | 3094 | 3002 | 74.76 | |||
25 | A" | 3075 | 2984 | 31.72 | |||
26 | A" | 3041 | 2951 | 4.05 | |||
27 | A" | 3012 | 2923 | 35.56 | |||
28 | A" | 1473 | 1430 | 6.86 | |||
29 | A" | 1310 | 1271 | 0.04 | |||
30 | A" | 1303 | 1264 | 0.82 | |||
31 | A" | 1235 | 1199 | 0.10 | |||
32 | A" | 1174 | 1140 | 1.07 | |||
33 | A" | 945 | 917 | 0.01 | |||
34 | A" | 808 | 784 | 0.66 | |||
35 | A" | 736 | 714 | 1.73 | |||
36 | A" | 284 | 276 | 105.89 | |||
37 | A" | 243 | 236 | 1.28 | |||
38 | A" | 110 | 106 | 0.77 | |||
39 | A" | 101 | 98 | 6.18 |
A | B | C |
---|---|---|
0.62270 | 0.06542 | 0.06196 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.355 | -0.350 | 0.000 |
C2 | 0.000 | 0.341 | 0.000 |
C3 | -1.173 | -0.645 | 0.000 |
C4 | -2.538 | 0.051 | 0.000 |
O5 | 2.372 | 0.660 | 0.000 |
H6 | 1.452 | -0.993 | 0.893 |
H7 | 1.452 | -0.993 | -0.893 |
H8 | -0.059 | 0.996 | 0.883 |
H9 | -0.059 | 0.996 | -0.883 |
H10 | -1.100 | -1.303 | 0.881 |
H11 | -1.100 | -1.303 | -0.881 |
H12 | -3.359 | -0.679 | 0.000 |
H13 | -2.656 | 0.690 | 0.888 |
H14 | -2.656 | 0.690 | -0.888 |
H15 | 3.237 | 0.234 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5215 | 2.5456 | 3.9135 | 1.4331 | 1.1045 | 1.1045 | 2.1430 | 2.1430 | 2.7771 | 2.7771 | 4.7255 | 4.2380 | 4.2380 | 1.9705 | C2 | 1.5215 | 1.5328 | 2.5541 | 2.3936 | 2.1650 | 2.1650 | 1.1010 | 1.1010 | 2.1654 | 2.1654 | 3.5103 | 2.8221 | 2.8221 | 3.2389 | C3 | 2.5456 | 1.5328 | 1.5318 | 3.7780 | 2.7951 | 2.7951 | 2.1715 | 2.1715 | 1.1019 | 1.1019 | 2.1858 | 2.1839 | 2.1839 | 4.4972 | C4 | 3.9135 | 2.5541 | 1.5318 | 4.9475 | 4.2200 | 4.2200 | 2.7957 | 2.7957 | 2.1625 | 2.1625 | 1.0990 | 1.1000 | 1.1000 | 5.7776 | O5 | 1.4331 | 2.3936 | 3.7780 | 4.9475 | 2.0915 | 2.0915 | 2.6086 | 2.6086 | 4.0846 | 4.0846 | 5.8853 | 5.1063 | 5.1063 | 0.9636 | H6 | 1.1045 | 2.1650 | 2.7951 | 4.2200 | 2.0915 | 1.7856 | 2.4984 | 3.0652 | 2.5711 | 3.1238 | 4.9034 | 4.4399 | 4.7836 | 2.3428 | H7 | 1.1045 | 2.1650 | 2.7951 | 4.2200 | 2.0915 | 1.7856 | 3.0652 | 2.4984 | 3.1238 | 2.5711 | 4.9034 | 4.7836 | 4.4399 | 2.3428 | H8 | 2.1430 | 1.1010 | 2.1715 | 2.7957 | 2.6086 | 2.4984 | 3.0652 | 1.7662 | 2.5235 | 3.0791 | 3.8046 | 2.6151 | 3.1583 | 3.4964 | H9 | 2.1430 | 1.1010 | 2.1715 | 2.7957 | 2.6086 | 3.0652 | 2.4984 | 1.7662 | 3.0791 | 2.5235 | 3.8046 | 3.1583 | 2.6151 | 3.4964 | H10 | 2.7771 | 2.1654 | 1.1019 | 2.1625 | 4.0846 | 2.5711 | 3.1238 | 2.5235 | 3.0791 | 1.7625 | 2.5035 | 2.5282 | 3.0857 | 4.6850 | H11 | 2.7771 | 2.1654 | 1.1019 | 2.1625 | 4.0846 | 3.1238 | 2.5711 | 3.0791 | 2.5235 | 1.7625 | 2.5035 | 3.0857 | 2.5282 | 4.6850 | H12 | 4.7255 | 3.5103 | 2.1858 | 1.0990 | 5.8853 | 4.9034 | 4.9034 | 3.8046 | 3.8046 | 2.5035 | 2.5035 | 1.7765 | 1.7765 | 6.6588 | H13 | 4.2380 | 2.8221 | 2.1839 | 1.1000 | 5.1063 | 4.4399 | 4.7836 | 2.6151 | 3.1583 | 2.5282 | 3.0857 | 1.7765 | 1.7756 | 5.9771 | H14 | 4.2380 | 2.8221 | 2.1839 | 1.1000 | 5.1063 | 4.7836 | 4.4399 | 3.1583 | 2.6151 | 3.0857 | 2.5282 | 1.7765 | 1.7756 | 5.9771 | H15 | 1.9705 | 3.2389 | 4.4972 | 5.7776 | 0.9636 | 2.3428 | 2.3428 | 3.4964 | 3.4964 | 4.6850 | 4.6850 | 6.6588 | 5.9771 | 5.9771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.915 | C1 | C2 | H8 | 108.543 | |
C1 | C2 | H9 | 108.543 | C1 | O5 | H15 | 109.029 | |
C2 | C1 | O5 | 108.183 | C2 | C1 | H6 | 110.055 | |
C2 | C1 | H7 | 110.055 | C2 | C3 | C4 | 112.900 | |
C2 | C3 | H10 | 109.457 | C2 | C3 | H11 | 109.457 | |
C3 | C2 | H8 | 109.986 | C3 | C2 | H9 | 109.986 | |
C3 | C4 | H12 | 111.302 | C3 | C4 | H13 | 111.095 | |
C3 | C4 | H14 | 111.095 | C4 | C3 | H10 | 109.299 | |
C4 | C3 | H11 | 109.299 | O5 | C1 | H6 | 110.346 | |
O5 | C1 | H7 | 110.346 | H6 | C1 | H7 | 107.860 | |
H8 | C2 | H9 | 106.658 | H10 | C3 | H11 | 106.208 | |
H12 | C4 | H13 | 107.778 | H12 | C4 | H14 | 107.778 | |
H13 | C4 | H14 | 107.624 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 1.319 | |||
2 | C | 0.696 | |||
3 | C | 1.047 | |||
4 | C | 0.796 | |||
5 | O | -0.466 | |||
6 | H | -0.446 | |||
7 | H | -0.446 | |||
8 | H | -0.423 | |||
9 | H | -0.423 | |||
10 | H | -0.459 | |||
11 | H | -0.459 | |||
12 | H | -0.280 | |||
13 | H | -0.273 | |||
14 | H | -0.273 | |||
15 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
0.099 | -1.555 | 0.000 | 1.558 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.354 | 0.104 | 0.000 |
y | 0.104 | 8.315 | 0.000 |
z | 0.000 | 0.000 | 7.664 |
<r2> | 188.861 |
---|---|
(<r2>)1/2 | 13.743 |