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 | -272.802762 |
Energy at 298.15K | -272.815929 |
HF Energy | -272.802762 |
Nuclear repulsion energy |
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' | 3673 | 3601 | 5.10 | |||
2 | A' | 3059 | 2999 | 49.90 | |||
3 | A' | 2988 | 2930 | 69.59 | |||
4 | A' | 2982 | 2924 | 41.32 | |||
5 | A' | 2972 | 2914 | 28.00 | |||
6 | A' | 2957 | 2899 | 17.65 | |||
7 | A' | 2903 | 2847 | 67.01 | |||
8 | A' | 1528 | 1498 | 3.76 | |||
9 | A' | 1513 | 1483 | 3.49 | |||
10 | A' | 1503 | 1473 | 0.61 | |||
11 | A' | 1492 | 1462 | 0.53 | |||
12 | A' | 1488 | 1458 | 0.10 | |||
13 | A' | 1448 | 1420 | 11.10 | |||
14 | A' | 1409 | 1382 | 1.30 | |||
15 | A' | 1394 | 1366 | 0.17 | |||
16 | A' | 1349 | 1323 | 11.71 | |||
17 | A' | 1289 | 1263 | 20.31 | |||
18 | A' | 1228 | 1204 | 32.13 | |||
19 | A' | 1113 | 1091 | 2.09 | |||
20 | A' | 1057 | 1037 | 0.29 | |||
21 | A' | 1044 | 1023 | 80.09 | |||
22 | A' | 1022 | 1002 | 9.80 | |||
23 | A' | 989 | 969 | 17.52 | |||
24 | A' | 889 | 872 | 3.70 | |||
25 | A' | 490 | 480 | 12.22 | |||
26 | A' | 360 | 353 | 0.07 | |||
27 | A' | 310 | 304 | 4.51 | |||
28 | A' | 132 | 129 | 1.40 | |||
29 | A" | 3054 | 2994 | 91.67 | |||
30 | A" | 3036 | 2977 | 64.62 | |||
31 | A" | 3010 | 2951 | 12.93 | |||
32 | A" | 2986 | 2927 | 3.47 | |||
33 | A" | 2928 | 2871 | 73.24 | |||
34 | A" | 1503 | 1473 | 5.75 | |||
35 | A" | 1328 | 1302 | 0.55 | |||
36 | A" | 1314 | 1289 | 1.06 | |||
37 | A" | 1289 | 1263 | 0.16 | |||
38 | A" | 1226 | 1202 | 0.22 | |||
39 | A" | 1177 | 1154 | 1.00 | |||
40 | A" | 985 | 966 | 1.30 | |||
41 | A" | 857 | 840 | 0.01 | |||
42 | A" | 770 | 755 | 0.39 | |||
43 | A" | 732 | 718 | 3.29 | |||
44 | A" | 273 | 268 | 116.81 | |||
45 | A" | 246 | 241 | 1.17 | |||
46 | A" | 146 | 143 | 1.81 | |||
47 | A" | 88 | 86 | 3.78 | |||
48 | A" | 70 | 69 | 1.46 |
A | B | C |
---|---|---|
0.52204 | 0.03771 | 0.03637 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.307 | -2.819 | 0.000 |
H2 | 2.212 | -3.175 | 0.000 |
C3 | 1.416 | -1.392 | 0.000 |
H4 | 1.968 | -1.031 | 0.892 |
H5 | 1.968 | -1.031 | -0.892 |
C6 | 0.007 | -0.807 | 0.000 |
H7 | -0.530 | -1.187 | -0.884 |
H8 | -0.530 | -1.187 | 0.884 |
C9 | 0.000 | 0.728 | 0.000 |
H10 | 0.550 | 1.101 | 0.882 |
H11 | 0.550 | 1.101 | -0.882 |
C12 | -1.416 | 1.325 | 0.000 |
H13 | -1.964 | 0.953 | 0.882 |
H14 | -1.964 | 0.953 | -0.882 |
C15 | -1.418 | 2.859 | 0.000 |
H16 | -0.902 | 3.255 | 0.888 |
H17 | -0.902 | 3.255 | -0.888 |
H18 | -2.443 | 3.261 | 0.000 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9726 | 1.4313 | 2.1041 | 2.1041 | 2.3953 | 2.6110 | 2.6110 | 3.7799 | 4.0880 | 4.0880 | 4.9577 | 5.0697 | 5.0697 | 6.2977 | 6.5231 | 6.5231 | 7.1423 | H2 | 0.9726 | 1.9530 | 2.3348 | 2.3348 | 3.2359 | 3.5003 | 3.5003 | 4.4865 | 4.6715 | 4.6715 | 5.7799 | 5.9378 | 5.9378 | 7.0419 | 7.1990 | 7.1990 | 7.9423 | C3 | 1.4313 | 1.9530 | 1.1087 | 1.1087 | 1.5258 | 2.1474 | 2.1474 | 2.5493 | 2.7821 | 2.7821 | 3.9239 | 4.2074 | 4.2074 | 5.1089 | 5.2677 | 5.2677 | 6.0441 | H4 | 2.1041 | 2.3348 | 1.1087 | 1.7833 | 2.1658 | 3.0687 | 2.5030 | 2.7862 | 2.5603 | 3.1149 | 4.2182 | 4.4045 | 4.7480 | 5.2340 | 5.1577 | 5.4562 | 6.2181 | H5 | 2.1041 | 2.3348 | 1.1087 | 1.7833 | 2.1658 | 2.5030 | 3.0687 | 2.7862 | 3.1149 | 2.5603 | 4.2182 | 4.7480 | 4.4045 | 5.2340 | 5.4562 | 5.1577 | 6.2181 | C6 | 2.3953 | 3.2359 | 1.5258 | 2.1658 | 2.1658 | 1.1020 | 1.1020 | 1.5349 | 2.1705 | 2.1705 | 2.5625 | 2.7856 | 2.7856 | 3.9329 | 4.2554 | 4.2554 | 4.7478 | H7 | 2.6110 | 3.5003 | 2.1474 | 3.0687 | 2.5030 | 1.1020 | 1.7675 | 2.1750 | 3.0854 | 2.5299 | 2.8061 | 3.1229 | 2.5761 | 4.2356 | 4.7966 | 4.4573 | 4.9213 | H8 | 2.6110 | 3.5003 | 2.1474 | 2.5030 | 3.0687 | 1.1020 | 1.7675 | 2.1750 | 2.5299 | 3.0854 | 2.8061 | 2.5761 | 3.1229 | 4.2356 | 4.4573 | 4.7966 | 4.9213 | C9 | 3.7799 | 4.4865 | 2.5493 | 2.7862 | 2.7862 | 1.5349 | 2.1750 | 2.1750 | 1.1044 | 1.1044 | 1.5361 | 2.1649 | 2.1649 | 2.5596 | 2.8257 | 2.8257 | 3.5183 | H10 | 4.0880 | 4.6715 | 2.7821 | 2.5603 | 3.1149 | 2.1705 | 3.0854 | 2.5299 | 1.1044 | 1.7648 | 2.1661 | 2.5187 | 3.0750 | 2.7829 | 2.5975 | 3.1435 | 3.7945 | H11 | 4.0880 | 4.6715 | 2.7821 | 3.1149 | 2.5603 | 2.1705 | 2.5299 | 3.0854 | 1.1044 | 1.7648 | 2.1661 | 3.0750 | 2.5187 | 2.7829 | 3.1435 | 2.5975 | 3.7945 | C12 | 4.9577 | 5.7799 | 3.9239 | 4.2182 | 4.2182 | 2.5625 | 2.8061 | 2.8061 | 1.5361 | 2.1661 | 2.1661 | 1.1032 | 1.1032 | 1.5341 | 2.1858 | 2.1858 | 2.1913 | H13 | 5.0697 | 5.9378 | 4.2074 | 4.4045 | 4.7480 | 2.7856 | 3.1229 | 2.5761 | 2.1649 | 2.5187 | 3.0750 | 1.1032 | 1.7633 | 2.1700 | 2.5355 | 3.0921 | 2.5162 | H14 | 5.0697 | 5.9378 | 4.2074 | 4.7480 | 4.4045 | 2.7856 | 2.5761 | 3.1229 | 2.1649 | 3.0750 | 2.5187 | 1.1032 | 1.7633 | 2.1700 | 3.0921 | 2.5355 | 2.5162 | C15 | 6.2977 | 7.0419 | 5.1089 | 5.2340 | 5.2340 | 3.9329 | 4.2356 | 4.2356 | 2.5596 | 2.7829 | 2.7829 | 1.5341 | 2.1700 | 2.1700 | 1.1012 | 1.1012 | 1.1001 | H16 | 6.5231 | 7.1990 | 5.2677 | 5.1577 | 5.4562 | 4.2554 | 4.7966 | 4.4573 | 2.8257 | 2.5975 | 3.1435 | 2.1858 | 2.5355 | 3.0921 | 1.1012 | 1.7763 | 1.7786 | H17 | 6.5231 | 7.1990 | 5.2677 | 5.4562 | 5.1577 | 4.2554 | 4.4573 | 4.7966 | 2.8257 | 3.1435 | 2.5975 | 2.1858 | 3.0921 | 2.5355 | 1.1012 | 1.7763 | 1.7786 | H18 | 7.1423 | 7.9423 | 6.0441 | 6.2181 | 6.2181 | 4.7478 | 4.9213 | 4.9213 | 3.5183 | 3.7945 | 3.7945 | 2.1913 | 2.5162 | 2.5162 | 1.1001 | 1.7786 | 1.7786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H4 | 111.107 | O1 | C3 | H5 | 111.107 | |
O1 | C3 | C6 | 108.364 | H2 | O1 | C3 | 107.458 | |
C3 | C6 | H7 | 108.441 | C3 | C6 | H8 | 108.441 | |
C3 | C6 | C9 | 113.095 | H4 | C3 | H5 | 107.021 | |
H4 | C3 | C6 | 109.614 | H5 | C3 | C6 | 109.614 | |
C6 | C9 | H10 | 109.512 | C6 | C9 | H11 | 109.512 | |
C6 | C9 | C12 | 113.325 | H7 | C6 | H8 | 106.583 | |
H7 | C6 | C9 | 110.027 | H8 | C6 | C9 | 110.027 | |
C9 | C12 | H13 | 109.090 | C9 | C12 | H14 | 109.090 | |
C9 | C12 | C15 | 113.149 | H10 | C9 | H11 | 106.004 | |
H10 | C9 | C12 | 109.112 | H11 | C9 | C12 | 109.112 | |
C12 | C15 | H16 | 111.014 | C12 | C15 | H17 | 111.014 | |
C12 | C15 | H18 | 111.641 | H13 | C12 | H14 | 106.030 | |
H13 | C12 | C15 | 109.616 | H14 | C12 | C15 | 109.616 | |
H16 | C15 | H17 | 107.503 | H16 | C15 | H18 | 107.743 | |
H17 | C15 | H18 | 107.743 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.604 | |||
2 | H | 0.385 | |||
3 | C | -0.045 | |||
4 | H | 0.118 | |||
5 | H | 0.118 | |||
6 | C | -0.270 | |||
7 | H | 0.148 | |||
8 | H | 0.148 | |||
9 | C | -0.265 | |||
10 | H | 0.132 | |||
11 | H | 0.132 | |||
12 | C | -0.256 | |||
13 | H | 0.138 | |||
14 | H | 0.138 | |||
15 | C | -0.454 | |||
16 | H | 0.146 | |||
17 | H | 0.146 | |||
18 | H | 0.147 |
x | y | z | Total | |
---|---|---|---|---|
1.237 | 0.714 | 0.000 | 1.429 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.928 | -1.227 | 0.000 |
y | -1.227 | 10.015 | 0.000 |
z | 0.000 | 0.000 | 7.680 |
<r2> | 303.861 |
---|---|
(<r2>)1/2 | 17.432 |