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 | -234.339277 |
Energy at 298.15K | -234.348580 |
Nuclear repulsion energy | 210.200207 |
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' | 3078 | 3046 | 73.02 | |||
2 | A' | 3066 | 3034 | 23.59 | |||
3 | A' | 3057 | 3026 | 12.02 | |||
4 | A' | 3052 | 3020 | 22.02 | |||
5 | A' | 3045 | 3013 | 0.74 | |||
6 | A' | 3033 | 3002 | 5.14 | |||
7 | A' | 2953 | 2923 | 35.62 | |||
8 | A' | 2948 | 2917 | 49.63 | |||
9 | A' | 1673 | 1655 | 3.70 | |||
10 | A' | 1637 | 1620 | 5.65 | |||
11 | A' | 1462 | 1447 | 11.68 | |||
12 | A' | 1456 | 1441 | 22.02 | |||
13 | A' | 1404 | 1389 | 5.59 | |||
14 | A' | 1376 | 1362 | 3.12 | |||
15 | A' | 1371 | 1357 | 4.78 | |||
16 | A' | 1300 | 1286 | 1.27 | |||
17 | A' | 1276 | 1263 | 1.68 | |||
18 | A' | 1243 | 1230 | 0.94 | |||
19 | A' | 1157 | 1145 | 0.31 | |||
20 | A' | 1086 | 1075 | 0.05 | |||
21 | A' | 1031 | 1020 | 0.30 | |||
22 | A' | 915 | 906 | 40.45 | |||
23 | A' | 911 | 902 | 2.37 | |||
24 | A' | 587 | 581 | 5.43 | |||
25 | A' | 456 | 452 | 0.20 | |||
26 | A' | 311 | 307 | 2.14 | |||
27 | A' | 147 | 145 | 0.51 | |||
28 | A" | 2995 | 2963 | 24.55 | |||
29 | A" | 2992 | 2961 | 23.67 | |||
30 | A" | 1450 | 1435 | 9.87 | |||
31 | A" | 1446 | 1431 | 7.73 | |||
32 | A" | 1025 | 1014 | 0.27 | |||
33 | A" | 1021 | 1010 | 1.49 | |||
34 | A" | 979 | 969 | 21.04 | |||
35 | A" | 928 | 918 | 15.49 | |||
36 | A" | 810 | 802 | 13.67 | |||
37 | A" | 697 | 690 | 17.49 | |||
38 | A" | 429 | 424 | 5.09 | |||
39 | A" | 209 | 207 | 0.00 | |||
40 | A" | 193 | 191 | 1.14 | |||
41 | A" | 129 | 128 | 0.00 | |||
42 | A" | 107 | 106 | 1.54 |
A | B | C |
---|---|---|
0.37052 | 0.04839 | 0.04350 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.309 | 2.973 | 0.000 |
H2 | 1.390 | 2.765 | 0.000 |
H3 | 0.085 | 3.599 | 0.882 |
H4 | 0.085 | 3.599 | -0.882 |
C5 | 1.027 | -2.516 | 0.000 |
H6 | 1.771 | -1.707 | 0.000 |
H7 | 1.225 | -3.150 | -0.882 |
H8 | 1.225 | -3.150 | 0.882 |
C9 | -0.388 | -2.023 | 0.000 |
H10 | -1.155 | -2.807 | 0.000 |
C11 | -0.816 | -0.739 | 0.000 |
H12 | -1.901 | -0.569 | 0.000 |
C13 | 0.000 | 0.461 | 0.000 |
H14 | 1.091 | 0.342 | 0.000 |
C15 | -0.502 | 1.716 | 0.000 |
H16 | -1.594 | 1.839 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | C13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1007 | 1.1045 | 1.1045 | 5.5360 | 4.9031 | 6.2540 | 6.2540 | 5.0443 | 5.9627 | 3.8787 | 4.1750 | 2.5307 | 2.7450 | 1.4963 | 2.2151 | H2 | 1.1007 | 1.7825 | 1.7825 | 5.2930 | 4.4877 | 5.9825 | 5.9825 | 5.1067 | 6.1252 | 4.1399 | 4.6841 | 2.6899 | 2.4409 | 2.1630 | 3.1239 | H3 | 1.1045 | 1.7825 | 1.7648 | 6.2493 | 5.6365 | 7.0681 | 6.8443 | 5.7097 | 6.5838 | 4.5169 | 4.7000 | 3.2600 | 3.5209 | 2.1606 | 2.5867 | H4 | 1.1045 | 1.7825 | 1.7648 | 6.2493 | 5.6365 | 6.8443 | 7.0681 | 5.7097 | 6.5838 | 4.5169 | 4.7000 | 3.2600 | 3.5209 | 2.1606 | 2.5867 | C5 | 5.5360 | 5.2930 | 6.2493 | 6.2493 | 1.0988 | 1.1043 | 1.1043 | 1.4988 | 2.2018 | 2.5606 | 3.5163 | 3.1496 | 2.8587 | 4.4995 | 5.0834 | H6 | 4.9031 | 4.4877 | 5.6365 | 5.6365 | 1.0988 | 1.7775 | 1.7775 | 2.1818 | 3.1259 | 2.7621 | 3.8439 | 2.7995 | 2.1587 | 4.1085 | 4.8887 | H7 | 6.2540 | 5.9825 | 7.0681 | 6.8443 | 1.1043 | 1.7775 | 1.7644 | 2.1564 | 2.5611 | 3.2799 | 4.1484 | 3.9143 | 3.6044 | 5.2379 | 5.7983 | H8 | 6.2540 | 5.9825 | 6.8443 | 7.0681 | 1.1043 | 1.7775 | 1.7644 | 2.1564 | 2.5611 | 3.2799 | 4.1484 | 3.9143 | 3.6044 | 5.2379 | 5.7983 | C9 | 5.0443 | 5.1067 | 5.7097 | 5.7097 | 1.4988 | 2.1818 | 2.1564 | 2.1564 | 1.0970 | 1.3534 | 2.0980 | 2.5143 | 2.7893 | 3.7401 | 4.0461 | H10 | 5.9627 | 6.1252 | 6.5838 | 6.5838 | 2.2018 | 3.1259 | 2.5611 | 2.5611 | 1.0970 | 2.0958 | 2.3588 | 3.4665 | 3.8681 | 4.5695 | 4.6671 | C11 | 3.8787 | 4.1399 | 4.5169 | 4.5169 | 2.5606 | 2.7621 | 3.2799 | 3.2799 | 1.3534 | 2.0958 | 1.0980 | 1.4514 | 2.1922 | 2.4745 | 2.6931 | H12 | 4.1750 | 4.6841 | 4.7000 | 4.7000 | 3.5163 | 3.8439 | 4.1484 | 4.1484 | 2.0980 | 2.3588 | 1.0980 | 2.1623 | 3.1277 | 2.6790 | 2.4280 | C13 | 2.5307 | 2.6899 | 3.2600 | 3.2600 | 3.1496 | 2.7995 | 3.9143 | 3.9143 | 2.5143 | 3.4665 | 1.4514 | 2.1623 | 1.0977 | 1.3510 | 2.1072 | H14 | 2.7450 | 2.4409 | 3.5209 | 3.5209 | 2.8587 | 2.1587 | 3.6044 | 3.6044 | 2.7893 | 3.8681 | 2.1922 | 3.1277 | 1.0977 | 2.1036 | 3.0746 | C15 | 1.4963 | 2.1630 | 2.1606 | 2.1606 | 4.4995 | 4.1085 | 5.2379 | 5.2379 | 3.7401 | 4.5695 | 2.4745 | 2.6790 | 1.3510 | 2.1036 | 1.0991 | H16 | 2.2151 | 3.1239 | 2.5867 | 2.5867 | 5.0834 | 4.8887 | 5.7983 | 5.7983 | 4.0461 | 4.6671 | 2.6931 | 2.4280 | 2.1072 | 3.0746 | 1.0991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C15 | C13 | 125.373 | C1 | C15 | H16 | 116.347 | |
H2 | C1 | H3 | 107.856 | H2 | C1 | H4 | 107.856 | |
H2 | C1 | C15 | 111.889 | H3 | C1 | H4 | 106.053 | |
H3 | C1 | C15 | 111.457 | H4 | C1 | C15 | 111.457 | |
C5 | C9 | H10 | 115.158 | C5 | C9 | C11 | 127.651 | |
H6 | C5 | H7 | 107.576 | H6 | C5 | H8 | 107.576 | |
H6 | C5 | C9 | 113.370 | H7 | C5 | H8 | 106.048 | |
H7 | C5 | C9 | 110.961 | H8 | C5 | C9 | 110.961 | |
C9 | C11 | H12 | 117.329 | C9 | C11 | C13 | 127.346 | |
H10 | C9 | C11 | 117.191 | C11 | C13 | H14 | 117.973 | |
C11 | C13 | C15 | 123.971 | H12 | C11 | C13 | 115.325 | |
C13 | C15 | H16 | 118.280 | H14 | C13 | C15 | 118.056 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.679 | |||
2 | H | 0.219 | |||
3 | H | 0.226 | |||
4 | H | 0.226 | |||
5 | C | -0.676 | |||
6 | H | 0.221 | |||
7 | H | 0.226 | |||
8 | H | 0.226 | |||
9 | C | -0.184 | |||
10 | H | 0.186 | |||
11 | C | -0.182 | |||
12 | H | 0.176 | |||
13 | C | -0.181 | |||
14 | H | 0.181 | |||
15 | C | -0.167 | |||
16 | H | 0.182 |
x | y | z | Total | |
---|---|---|---|---|
0.249 | 0.149 | 0.000 | 0.290 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.646 | -1.157 | 0.000 |
y | -1.157 | 19.085 | 0.000 |
z | 0.000 | 0.000 | 6.278 |
<r2> | 262.450 |
---|---|
(<r2>)1/2 | 16.200 |