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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -232.093668 |
Energy at 298.15K | -232.105106 |
Nuclear repulsion energy | 192.582788 |
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 | 4044 | 3639 | 18.69 | |||
2 | A | 3306 | 2976 | 124.18 | |||
3 | A | 3302 | 2971 | 52.38 | |||
4 | A | 3297 | 2967 | 30.54 | |||
5 | A | 3271 | 2943 | 56.33 | |||
6 | A | 3266 | 2939 | 36.59 | |||
7 | A | 3236 | 2912 | 27.99 | |||
8 | A | 3199 | 2879 | 20.88 | |||
9 | A | 3192 | 2872 | 87.86 | |||
10 | A | 3183 | 2864 | 27.71 | |||
11 | A | 1656 | 1490 | 11.26 | |||
12 | A | 1646 | 1481 | 10.18 | |||
13 | A | 1644 | 1479 | 6.08 | |||
14 | A | 1642 | 1478 | 6.65 | |||
15 | A | 1635 | 1471 | 1.41 | |||
16 | A | 1568 | 1411 | 8.84 | |||
17 | A | 1566 | 1410 | 10.55 | |||
18 | A | 1537 | 1383 | 8.12 | |||
19 | A | 1529 | 1376 | 34.75 | |||
20 | A | 1469 | 1322 | 0.98 | |||
21 | A | 1439 | 1295 | 6.41 | |||
22 | A | 1365 | 1229 | 9.85 | |||
23 | A | 1303 | 1173 | 17.20 | |||
24 | A | 1243 | 1118 | 25.09 | |||
25 | A | 1177 | 1059 | 103.30 | |||
26 | A | 1125 | 1012 | 3.51 | |||
27 | A | 1105 | 995 | 12.52 | |||
28 | A | 1082 | 974 | 19.87 | |||
29 | A | 996 | 896 | 24.29 | |||
30 | A | 893 | 803 | 11.28 | |||
31 | A | 837 | 753 | 4.29 | |||
32 | A | 526 | 474 | 11.38 | |||
33 | A | 488 | 439 | 9.93 | |||
34 | A | 396 | 356 | 5.98 | |||
35 | A | 285 | 256 | 184.85 | |||
36 | A | 268 | 241 | 14.22 | |||
37 | A | 243 | 218 | 9.55 | |||
38 | A | 225 | 203 | 1.42 | |||
39 | A | 118 | 106 | 0.24 |
A | B | C |
---|---|---|
0.26305 | 0.11333 | 0.08798 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.541 | 1.414 | 0.055 |
H2 | -0.729 | 1.538 | 0.982 |
C3 | -1.799 | -0.684 | -0.012 |
H4 | -1.960 | -0.739 | 1.062 |
H5 | -1.802 | -1.697 | -0.401 |
C6 | -0.478 | 0.020 | -0.335 |
H7 | -0.345 | 0.063 | -1.405 |
C8 | 0.736 | -0.673 | 0.301 |
H9 | 0.721 | -1.722 | 0.020 |
H10 | 0.633 | -0.640 | 1.384 |
C11 | 2.075 | -0.046 | -0.115 |
H12 | 2.227 | -0.134 | -1.186 |
H13 | 2.105 | 1.006 | 0.138 |
H14 | 2.904 | -0.542 | 0.380 |
H15 | -2.628 | -0.144 | -0.453 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9538 | 2.4473 | 2.7679 | 3.3871 | 1.4493 | 1.9988 | 2.4587 | 3.3804 | 2.7143 | 3.0011 | 3.4055 | 2.6791 | 3.9751 | 2.6535 | H2 | 0.9538 | 2.6595 | 2.5900 | 3.6779 | 2.0256 | 2.8322 | 2.7378 | 3.6950 | 2.6007 | 3.4021 | 4.0286 | 3.0044 | 4.2292 | 2.9151 | C3 | 2.4473 | 2.6595 | 1.0871 | 1.0844 | 1.5312 | 2.1483 | 2.5542 | 2.7255 | 2.8052 | 3.9278 | 4.2293 | 4.2572 | 4.7216 | 1.0830 | H4 | 2.7679 | 2.5900 | 1.0871 | 1.7552 | 2.1730 | 3.0560 | 2.8019 | 3.0395 | 2.6154 | 4.2599 | 4.7903 | 4.5193 | 4.9156 | 1.7591 | H5 | 3.3871 | 3.6779 | 1.0844 | 1.7552 | 2.1684 | 2.4960 | 2.8251 | 2.5579 | 3.1989 | 4.2234 | 4.3917 | 4.7812 | 4.9079 | 1.7590 | C6 | 1.4493 | 2.0256 | 1.5312 | 2.1730 | 2.1684 | 1.0797 | 1.5353 | 2.1438 | 2.1510 | 2.5635 | 2.8396 | 2.8054 | 3.5021 | 2.1593 | H7 | 1.9988 | 2.8322 | 2.1483 | 3.0560 | 2.4960 | 1.0797 | 2.1500 | 2.5211 | 3.0391 | 2.7450 | 2.5884 | 3.0454 | 3.7563 | 2.4823 | C8 | 2.4587 | 2.7378 | 2.5542 | 2.8019 | 2.8251 | 1.5353 | 2.1500 | 1.0862 | 1.0885 | 1.5359 | 2.1736 | 2.1724 | 2.1735 | 3.4874 | H9 | 3.3804 | 3.6950 | 2.7255 | 3.0395 | 2.5579 | 2.1438 | 2.5211 | 1.0862 | 1.7429 | 2.1585 | 2.4986 | 3.0610 | 2.5073 | 3.7319 | H10 | 2.7143 | 2.6007 | 2.8052 | 2.6154 | 3.1989 | 2.1510 | 3.0391 | 1.0885 | 1.7429 | 2.1630 | 3.0663 | 2.5357 | 2.4847 | 3.7761 | C11 | 3.0011 | 3.4021 | 3.9278 | 4.2599 | 4.2234 | 2.5635 | 2.7450 | 1.5359 | 2.1585 | 2.1630 | 1.0857 | 1.0824 | 1.0851 | 4.7162 | H12 | 3.4055 | 4.0286 | 4.2293 | 4.7903 | 4.3917 | 2.8396 | 2.5884 | 2.1736 | 2.4986 | 3.0663 | 1.0857 | 1.7515 | 1.7544 | 4.9094 | H13 | 2.6791 | 3.0044 | 4.2572 | 4.5193 | 4.7812 | 2.8054 | 3.0454 | 2.1724 | 3.0610 | 2.5357 | 1.0824 | 1.7515 | 1.7585 | 4.9067 | H14 | 3.9751 | 4.2292 | 4.7216 | 4.9156 | 4.9079 | 3.5021 | 3.7563 | 2.1735 | 2.5073 | 2.4847 | 1.0851 | 1.7544 | 1.7585 | 5.6083 | H15 | 2.6535 | 2.9151 | 1.0830 | 1.7591 | 1.7590 | 2.1593 | 2.4823 | 3.4874 | 3.7319 | 3.7761 | 4.7162 | 4.9094 | 4.9067 | 5.6083 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 110.356 | O1 | C6 | H7 | 103.471 | |
O1 | C6 | C8 | 110.901 | H2 | O1 | C6 | 113.285 | |
C3 | C6 | H7 | 109.521 | C3 | C6 | C8 | 112.805 | |
H4 | C3 | H5 | 107.859 | H4 | C3 | C6 | 111.046 | |
H4 | C3 | H15 | 108.313 | H5 | C3 | C6 | 110.836 | |
H5 | C3 | H15 | 108.498 | C6 | C3 | H15 | 110.196 | |
C6 | C8 | H9 | 108.513 | C6 | C8 | H10 | 108.940 | |
C6 | C8 | C11 | 113.170 | H7 | C6 | C8 | 109.368 | |
C8 | C11 | H12 | 110.843 | C8 | C11 | H13 | 110.943 | |
C8 | C11 | H14 | 110.873 | H9 | C8 | H10 | 106.535 | |
H9 | C8 | C11 | 109.620 | H10 | C8 | C11 | 109.838 | |
H12 | C11 | H13 | 107.773 | H12 | C11 | H14 | 107.839 | |
H13 | C11 | H14 | 108.446 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.646 | |||
2 | H | 0.373 | |||
3 | C | -0.575 | |||
4 | H | 0.155 | |||
5 | H | 0.172 | |||
6 | C | 0.146 | |||
7 | H | 0.168 | |||
8 | C | -0.272 | |||
9 | H | 0.154 | |||
10 | H | 0.143 | |||
11 | C | -0.553 | |||
12 | H | 0.164 | |||
13 | H | 0.197 | |||
14 | H | 0.171 | |||
15 | H | 0.202 |
x | y | z | Total | |
---|---|---|---|---|
-0.260 | -1.862 | 1.223 | 2.242 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.814 | 0.075 | -0.101 |
y | 0.075 | 6.306 | 0.169 |
z | -0.101 | 0.169 | 6.173 |
<r2> | 148.014 |
---|---|
(<r2>)1/2 | 12.166 |