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 | -233.496430 |
Energy at 298.15K | -233.488620 |
HF Energy | -233.692294 |
Nuclear repulsion energy | 193.003953 |
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 | 3791 | 3658 | 10.37 | |||
2 | A | 3122 | 3013 | 29.97 | |||
3 | A | 3118 | 3009 | 18.61 | |||
4 | A | 3101 | 2992 | 45.62 | |||
5 | A | 3092 | 2983 | 33.29 | |||
6 | A | 3049 | 2942 | 26.43 | |||
7 | A | 3036 | 2930 | 28.86 | |||
8 | A | 3029 | 2923 | 38.99 | |||
9 | A | 3021 | 2915 | 5.33 | |||
10 | A | 2997 | 2892 | 17.21 | |||
11 | A | 1510 | 1457 | 4.21 | |||
12 | A | 1496 | 1444 | 6.21 | |||
13 | A | 1495 | 1443 | 3.64 | |||
14 | A | 1493 | 1441 | 3.61 | |||
15 | A | 1478 | 1426 | 0.49 | |||
16 | A | 1423 | 1373 | 38.69 | |||
17 | A | 1405 | 1356 | 8.86 | |||
18 | A | 1402 | 1353 | 2.60 | |||
19 | A | 1388 | 1339 | 2.56 | |||
20 | A | 1340 | 1294 | 2.49 | |||
21 | A | 1323 | 1277 | 6.97 | |||
22 | A | 1262 | 1218 | 5.24 | |||
23 | A | 1182 | 1140 | 15.86 | |||
24 | A | 1131 | 1092 | 21.87 | |||
25 | A | 1094 | 1056 | 62.10 | |||
26 | A | 1042 | 1005 | 6.07 | |||
27 | A | 1000 | 965 | 14.12 | |||
28 | A | 977 | 943 | 9.72 | |||
29 | A | 922 | 890 | 10.95 | |||
30 | A | 814 | 786 | 4.81 | |||
31 | A | 772 | 745 | 0.51 | |||
32 | A | 492 | 475 | 10.57 | |||
33 | A | 459 | 443 | 6.03 | |||
34 | A | 371 | 358 | 9.43 | |||
35 | A | 291 | 281 | 96.12 | |||
36 | A | 251 | 242 | 0.59 | |||
37 | A | 232 | 223 | 2.40 | |||
38 | A | 217 | 209 | 0.05 | |||
39 | A | 117 | 113 | 0.10 |
A | B | C |
---|---|---|
0.26599 | 0.11423 | 0.08868 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.513 | 1.409 | 0.058 |
H2 | -0.653 | 1.436 | 1.011 |
C3 | -1.805 | -0.659 | -0.005 |
H4 | -1.952 | -0.723 | 1.081 |
H5 | -1.827 | -1.679 | -0.403 |
C6 | -0.483 | 0.036 | -0.332 |
H7 | -0.361 | 0.073 | -1.423 |
C8 | 0.726 | -0.692 | 0.270 |
H9 | 0.706 | -1.740 | -0.056 |
H10 | 0.610 | -0.713 | 1.364 |
C11 | 2.064 | -0.049 | -0.101 |
H12 | 2.236 | -0.096 | -1.182 |
H13 | 2.075 | 1.005 | 0.189 |
H14 | 2.900 | -0.553 | 0.392 |
H15 | -2.644 | -0.101 | -0.430 |
O1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 0.9641 | 2.4388 | 2.7681 | 3.3868 | 1.4276 | 1.9998 | 2.4494 | 3.3790 | 2.7334 | 2.9655 | 3.3706 | 2.6228 | 3.9519 | 2.6562 | H2 | 0.9641 | 2.5971 | 2.5201 | 3.6158 | 1.9472 | 2.8044 | 2.6421 | 3.6152 | 2.5169 | 3.2898 | 3.9373 | 2.8814 | 4.1189 | 2.8981 | C3 | 2.4388 | 2.5971 | 1.0976 | 1.0949 | 1.5289 | 2.1517 | 2.5464 | 2.7339 | 2.7763 | 3.9178 | 4.2462 | 4.2256 | 4.7230 | 1.0933 | H4 | 2.7681 | 2.5201 | 1.0976 | 1.7692 | 2.1750 | 3.0712 | 2.7985 | 3.0641 | 2.5772 | 4.2401 | 4.8012 | 4.4716 | 4.9036 | 1.7742 | H5 | 3.3868 | 3.6158 | 1.0949 | 1.7692 | 2.1797 | 2.5013 | 2.8185 | 2.5568 | 3.1610 | 4.2290 | 4.4291 | 4.7721 | 4.9236 | 1.7768 | C6 | 1.4276 | 1.9472 | 1.5289 | 2.1750 | 2.1797 | 1.0980 | 1.5347 | 2.1549 | 2.1520 | 2.5586 | 2.8515 | 2.7840 | 3.5095 | 2.1675 | H7 | 1.9998 | 2.8044 | 2.1517 | 3.0712 | 2.5013 | 1.0980 | 2.1525 | 2.5086 | 3.0538 | 2.7643 | 2.6134 | 3.0654 | 3.7843 | 2.4954 | C8 | 2.4494 | 2.6421 | 2.5464 | 2.7985 | 2.8185 | 1.5347 | 2.1525 | 1.0975 | 1.1005 | 1.5300 | 2.1779 | 2.1693 | 2.1817 | 3.4925 | H9 | 3.3790 | 3.6152 | 2.7339 | 3.0641 | 2.5568 | 2.1549 | 2.5086 | 1.0975 | 1.7553 | 2.1698 | 2.5128 | 3.0774 | 2.5348 | 3.7476 | H10 | 2.7334 | 2.5169 | 2.7763 | 2.5772 | 3.1610 | 2.1520 | 3.0538 | 1.1005 | 1.7553 | 2.1684 | 3.0836 | 2.5453 | 2.4933 | 3.7653 | C11 | 2.9655 | 3.2898 | 3.9178 | 4.2401 | 4.2290 | 2.5586 | 2.7643 | 1.5300 | 2.1698 | 2.1684 | 1.0958 | 1.0931 | 1.0941 | 4.7194 | H12 | 3.3706 | 3.9373 | 4.2462 | 4.8012 | 4.4291 | 2.8515 | 2.6134 | 2.1779 | 2.5128 | 3.0836 | 1.0958 | 1.7656 | 1.7689 | 4.9372 | H13 | 2.6228 | 2.8814 | 4.2256 | 4.4716 | 4.7721 | 2.7840 | 3.0654 | 2.1693 | 3.0774 | 2.5453 | 1.0931 | 1.7656 | 1.7754 | 4.8855 | H14 | 3.9519 | 4.1189 | 4.7230 | 4.9036 | 4.9236 | 3.5095 | 3.7843 | 2.1817 | 2.5348 | 2.4933 | 1.0941 | 1.7689 | 1.7754 | 5.6227 | H15 | 2.6562 | 2.8981 | 1.0933 | 1.7742 | 1.7768 | 2.1675 | 2.4954 | 3.4925 | 3.7476 | 3.7653 | 4.7194 | 4.9372 | 4.8855 | 5.6227 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C6 | C3 | 111.418 | O1 | C6 | H7 | 103.995 | |
O1 | C6 | C8 | 111.734 | H2 | O1 | C6 | 107.891 | |
C3 | C6 | H7 | 108.625 | C3 | C6 | C8 | 112.341 | |
H4 | C3 | H5 | 107.640 | H4 | C3 | C6 | 110.631 | |
H4 | C3 | H15 | 108.136 | H5 | C3 | C6 | 111.480 | |
H5 | C3 | H15 | 108.562 | C6 | C3 | H15 | 110.280 | |
C6 | C8 | H9 | 109.029 | C6 | C8 | H10 | 108.307 | |
C6 | C8 | C11 | 113.205 | H7 | C6 | C8 | 108.296 | |
C8 | C11 | H12 | 110.971 | C8 | C11 | H13 | 110.664 | |
C8 | C11 | H14 | 111.273 | H9 | C8 | H10 | 106.112 | |
H9 | C8 | C11 | 110.079 | H10 | C8 | C11 | 109.849 | |
H12 | C11 | H13 | 107.594 | H12 | C11 | H14 | 107.766 | |
H13 | C11 | H14 | 108.434 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.429 | |||
2 | H | 0.274 | |||
3 | C | -0.400 | |||
4 | H | 0.104 | |||
5 | H | 0.114 | |||
6 | C | 0.157 | |||
7 | H | 0.086 | |||
8 | C | -0.173 | |||
9 | H | 0.094 | |||
10 | H | 0.082 | |||
11 | C | -0.377 | |||
12 | H | 0.113 | |||
13 | H | 0.127 | |||
14 | H | 0.107 | |||
15 | H | 0.122 |
x | y | z | Total | |
---|---|---|---|---|
-0.195 | -1.117 | 0.908 | 1.452 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 146.548 |
---|---|
(<r2>)1/2 | 12.106 |