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 | -271.665869 |
Energy at 298.15K | -271.677687 |
Nuclear repulsion energy | 250.823267 |
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 | 3667 | 3660 | 15.05 | |||
2 | A | 3033 | 3027 | 80.52 | |||
3 | A | 3019 | 3014 | 20.21 | |||
4 | A | 3008 | 3002 | 13.96 | |||
5 | A | 3001 | 2995 | 37.90 | |||
6 | A | 2985 | 2979 | 39.94 | |||
7 | A | 2975 | 2969 | 31.27 | |||
8 | A | 2965 | 2959 | 26.33 | |||
9 | A | 2959 | 2953 | 34.19 | |||
10 | A | 2899 | 2893 | 45.24 | |||
11 | A | 1469 | 1466 | 2.32 | |||
12 | A | 1447 | 1444 | 4.21 | |||
13 | A | 1445 | 1442 | 1.09 | |||
14 | A | 1436 | 1433 | 1.88 | |||
15 | A | 1359 | 1356 | 3.82 | |||
16 | A | 1316 | 1314 | 21.18 | |||
17 | A | 1284 | 1282 | 0.21 | |||
18 | A | 1273 | 1270 | 3.08 | |||
19 | A | 1267 | 1265 | 5.46 | |||
20 | A | 1249 | 1246 | 3.06 | |||
21 | A | 1229 | 1227 | 6.71 | |||
22 | A | 1218 | 1216 | 9.46 | |||
23 | A | 1165 | 1163 | 4.49 | |||
24 | A | 1149 | 1147 | 10.78 | |||
25 | A | 1143 | 1141 | 4.14 | |||
26 | A | 1038 | 1036 | 1.48 | |||
27 | A | 1022 | 1020 | 67.42 | |||
28 | A | 997 | 995 | 34.14 | |||
29 | A | 959 | 957 | 0.34 | |||
30 | A | 937 | 935 | 9.12 | |||
31 | A | 916 | 914 | 6.56 | |||
32 | A | 861 | 859 | 0.05 | |||
33 | A | 842 | 841 | 0.07 | |||
34 | A | 785 | 784 | 1.25 | |||
35 | A | 754 | 752 | 0.99 | |||
36 | A | 606 | 605 | 0.38 | |||
37 | A | 519 | 518 | 5.21 | |||
38 | A | 452 | 451 | 6.57 | |||
39 | A | 345 | 344 | 8.93 | |||
40 | A | 268 | 267 | 96.08 | |||
41 | A | 165 | 165 | 1.19 | |||
42 | A | 30 | 29 | 0.18 |
A | B | C |
---|---|---|
0.20877 | 0.09850 | 0.07351 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.204 | 1.290 | -0.599 |
H2 | -1.779 | 1.083 | 1.112 |
C3 | -1.493 | 0.793 | 0.084 |
H4 | -2.010 | -1.076 | -1.001 |
H5 | -2.081 | -1.237 | 0.762 |
C6 | -1.513 | -0.771 | -0.063 |
H7 | 0.317 | -1.513 | -1.074 |
H8 | 0.173 | -2.090 | 0.604 |
C9 | -0.016 | -1.227 | -0.059 |
H10 | 0.251 | 2.173 | 0.268 |
H11 | 0.170 | 1.279 | -1.281 |
C12 | -0.024 | 1.206 | -0.193 |
H13 | 0.839 | 0.085 | 1.474 |
C14 | 0.796 | 0.017 | 0.365 |
H15 | 2.669 | 0.652 | 0.186 |
O16 | 2.144 | -0.095 | -0.158 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7753 | 1.1043 | 2.4077 | 2.8730 | 2.2397 | 3.7999 | 4.3036 | 3.3790 | 2.7492 | 2.4705 | 2.2196 | 3.8741 | 3.3984 | 4.9767 | 4.5847 | H2 | 1.7753 | 1.1063 | 3.0296 | 2.3655 | 2.2115 | 3.9890 | 3.7598 | 3.1334 | 2.4539 | 3.0931 | 2.1915 | 2.8250 | 2.8855 | 4.5638 | 4.2887 | C3 | 1.1043 | 1.1063 | 2.2218 | 2.2198 | 1.5716 | 3.1516 | 3.3698 | 2.5065 | 2.2311 | 2.2054 | 1.5510 | 2.8053 | 2.4328 | 4.1649 | 3.7513 | H4 | 2.4077 | 3.0296 | 2.2218 | 1.7716 | 1.1044 | 2.3688 | 2.8926 | 2.2104 | 4.1565 | 3.2211 | 3.1314 | 3.9482 | 3.3065 | 5.1266 | 4.3508 | H5 | 2.8730 | 2.3655 | 2.2198 | 1.7716 | 1.1045 | 3.0327 | 2.4150 | 2.2221 | 4.1604 | 3.9460 | 3.3339 | 3.2832 | 3.1636 | 5.1437 | 4.4723 | C6 | 2.2397 | 2.2115 | 1.5716 | 1.1044 | 1.1045 | 2.2181 | 2.2413 | 1.5645 | 3.4482 | 2.9189 | 2.4791 | 2.9369 | 2.4770 | 4.4239 | 3.7201 | H7 | 3.7999 | 3.9890 | 3.1516 | 2.3688 | 3.0327 | 2.2181 | 1.7797 | 1.1058 | 3.9233 | 2.8031 | 2.8784 | 3.0525 | 2.1543 | 3.4355 | 2.4877 | H8 | 4.3036 | 3.7598 | 3.3698 | 2.8926 | 2.4150 | 2.2413 | 1.7797 | 1.1038 | 4.2767 | 3.8599 | 3.3967 | 2.4355 | 2.2104 | 3.7308 | 2.9061 | C9 | 3.3790 | 3.1334 | 2.5065 | 2.2104 | 2.2221 | 1.5645 | 1.1058 | 1.1038 | 3.4265 | 2.7944 | 2.4373 | 2.1916 | 1.5454 | 3.2861 | 2.4411 | H10 | 2.7492 | 2.4539 | 2.2311 | 4.1565 | 4.1604 | 3.4482 | 3.9233 | 4.2767 | 3.4265 | 1.7909 | 1.1060 | 2.4817 | 2.2256 | 2.8579 | 2.9848 | H11 | 2.4705 | 3.0931 | 2.2054 | 3.2211 | 3.9460 | 2.9189 | 2.8031 | 3.8599 | 2.7944 | 1.7909 | 1.1073 | 3.0761 | 2.1659 | 2.9642 | 2.6541 | C12 | 2.2196 | 2.1915 | 1.5510 | 3.1314 | 3.3339 | 2.4791 | 2.8784 | 3.3967 | 2.4373 | 1.1060 | 1.1073 | 2.1864 | 1.5480 | 2.7747 | 2.5283 | H13 | 3.8741 | 2.8250 | 2.8053 | 3.9482 | 3.2832 | 2.9369 | 3.0525 | 2.4355 | 2.1916 | 2.4817 | 3.0761 | 2.1864 | 1.1122 | 2.3085 | 2.0974 | C14 | 3.3984 | 2.8855 | 2.4328 | 3.3065 | 3.1636 | 2.4770 | 2.1543 | 2.2104 | 1.5454 | 2.2256 | 2.1659 | 1.5480 | 1.1122 | 1.9853 | 1.4502 | H15 | 4.9767 | 4.5638 | 4.1649 | 5.1266 | 5.1437 | 4.4239 | 3.4355 | 3.7308 | 3.2861 | 2.8579 | 2.9642 | 2.7747 | 2.3085 | 1.9853 | 0.9748 | O16 | 4.5847 | 4.2887 | 3.7513 | 4.3508 | 4.4723 | 3.7201 | 2.4877 | 2.9061 | 2.4411 | 2.9848 | 2.6541 | 2.5283 | 2.0974 | 1.4502 | 0.9748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.850 | H1 | C3 | C6 | 112.475 | |
H1 | C3 | C12 | 112.327 | H2 | C3 | C6 | 110.135 | |
H2 | C3 | C12 | 109.982 | C3 | C6 | H4 | 111.053 | |
C3 | C6 | H5 | 110.884 | C3 | C6 | C9 | 106.118 | |
C3 | C12 | H10 | 113.150 | C3 | C12 | H11 | 111.023 | |
C3 | C12 | C14 | 103.443 | H4 | C6 | H5 | 106.650 | |
H4 | C6 | C9 | 110.647 | H5 | C6 | C9 | 111.560 | |
C6 | C3 | C12 | 105.106 | C6 | C9 | H7 | 111.166 | |
C6 | C9 | H8 | 113.138 | C6 | C9 | C14 | 105.585 | |
H7 | C9 | H8 | 107.309 | H7 | C9 | C14 | 107.537 | |
H8 | C9 | C14 | 112.018 | C9 | C14 | C12 | 103.978 | |
C9 | C14 | H13 | 110.040 | C9 | C14 | O16 | 109.112 | |
H10 | C12 | H11 | 108.030 | H10 | C12 | C14 | 112.926 | |
H11 | C12 | C14 | 108.166 | C12 | C14 | H13 | 109.462 | |
C12 | C14 | O16 | 114.938 | H13 | C14 | O16 | 109.167 | |
C14 | O16 | H15 | 108.303 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | -0.536 | |||
2 | H | -0.581 | |||
3 | C | 1.038 | |||
4 | H | -0.528 | |||
5 | H | -0.510 | |||
6 | C | 1.210 | |||
7 | H | -0.506 | |||
8 | H | -0.506 | |||
9 | C | 0.849 | |||
10 | H | -0.499 | |||
11 | H | -0.527 | |||
12 | C | 1.054 | |||
13 | H | -0.675 | |||
14 | C | 1.123 | |||
15 | H | 0.067 | |||
16 | O | -0.474 |
x | y | z | Total | |
---|---|---|---|---|
-0.721 | 1.080 | 0.874 | 1.565 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.246 | 0.123 | -0.025 |
y | 0.123 | 10.457 | 0.022 |
z | -0.025 | 0.022 | 8.993 |
<r2> | 170.839 |
---|---|
(<r2>)1/2 | 13.071 |