Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -50.157919 |
Energy at 298.15K | -50.168493 |
HF Energy | -50.157919 |
Nuclear repulsion energy | 132.327660 |
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 | 3139 | 3040 | 42.45 | |||
2 | A | 3134 | 3035 | 57.12 | |||
3 | A | 3124 | 3025 | 90.25 | |||
4 | A | 3113 | 3015 | 72.32 | |||
5 | A | 3072 | 2975 | 27.67 | |||
6 | A | 3048 | 2952 | 23.02 | |||
7 | A | 3033 | 2937 | 33.31 | |||
8 | A | 3020 | 2925 | 66.41 | |||
9 | A | 2995 | 2900 | 35.99 | |||
10 | A | 2932 | 2839 | 123.06 | |||
11 | A | 1669 | 1616 | 146.79 | |||
12 | A | 1521 | 1473 | 5.62 | |||
13 | A | 1514 | 1466 | 16.34 | |||
14 | A | 1510 | 1462 | 6.49 | |||
15 | A | 1503 | 1456 | 11.89 | |||
16 | A | 1498 | 1451 | 0.14 | |||
17 | A | 1434 | 1389 | 11.92 | |||
18 | A | 1427 | 1382 | 7.73 | |||
19 | A | 1405 | 1360 | 0.55 | |||
20 | A | 1375 | 1332 | 3.50 | |||
21 | A | 1346 | 1303 | 2.43 | |||
22 | A | 1308 | 1267 | 2.73 | |||
23 | A | 1272 | 1232 | 0.81 | |||
24 | A | 1194 | 1156 | 1.80 | |||
25 | A | 1162 | 1125 | 2.63 | |||
26 | A | 1116 | 1081 | 3.91 | |||
27 | A | 1047 | 1014 | 0.15 | |||
28 | A | 1020 | 988 | 12.25 | |||
29 | A | 983 | 952 | 17.02 | |||
30 | A | 927 | 898 | 7.02 | |||
31 | A | 903 | 875 | 16.76 | |||
32 | A | 789 | 764 | 7.20 | |||
33 | A | 770 | 746 | 2.99 | |||
34 | A | 643 | 623 | 9.11 | |||
35 | A | 398 | 385 | 1.54 | |||
36 | A | 381 | 369 | 1.25 | |||
37 | A | 279 | 270 | 5.57 | |||
38 | A | 255 | 247 | 1.84 | |||
39 | A | 218 | 211 | 3.08 | |||
40 | A | 184 | 178 | 0.55 | |||
41 | A | 86 | 83 | 4.00 | |||
42 | A | 71 | 69 | 6.11 |
A | B | C |
---|---|---|
0.22839 | 0.06713 | 0.05612 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.385 | -0.717 | 0.210 |
C2 | -0.083 | 0.077 | 0.403 |
C3 | 1.079 | -0.693 | -0.322 |
C4 | 2.493 | -0.144 | 0.024 |
C5 | -0.236 | 1.549 | -0.058 |
O6 | -2.462 | -0.252 | -0.234 |
H7 | -1.325 | -1.798 | 0.492 |
H8 | 0.134 | 0.044 | 1.493 |
H9 | 1.034 | -1.764 | -0.043 |
H10 | 0.914 | -0.641 | -1.414 |
H11 | 3.276 | -0.749 | -0.466 |
H12 | 2.618 | 0.900 | -0.310 |
H13 | 2.672 | -0.176 | 1.115 |
H14 | -0.412 | 1.599 | -1.146 |
H15 | -1.097 | 2.028 | 0.435 |
H16 | 0.670 | 2.134 | 0.178 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5369 | 2.5204 | 3.9237 | 2.5550 | 1.2542 | 1.1188 | 2.1292 | 2.6475 | 2.8155 | 4.7092 | 4.3476 | 4.1919 | 2.8547 | 2.7686 | 3.5135 | C2 | 1.5369 | 1.5707 | 2.6124 | 1.5510 | 2.4846 | 2.2503 | 1.1113 | 2.1985 | 2.1937 | 3.5659 | 2.9118 | 2.8568 | 2.1972 | 2.1994 | 2.2017 | C3 | 2.5204 | 1.5707 | 1.5554 | 2.6123 | 3.5688 | 2.7682 | 2.1746 | 1.1078 | 1.1059 | 2.2022 | 2.2143 | 2.2070 | 2.8553 | 3.5649 | 2.8990 | C4 | 3.9237 | 2.6124 | 1.5554 | 3.2121 | 4.9620 | 4.1865 | 2.7844 | 2.1808 | 2.1929 | 1.1041 | 1.1034 | 1.1058 | 3.5838 | 4.2159 | 2.9214 | C5 | 2.5550 | 1.5510 | 2.6123 | 3.2121 | 2.8688 | 3.5626 | 2.1924 | 3.5481 | 2.8211 | 4.2162 | 2.9370 | 3.5792 | 1.1035 | 1.1019 | 1.1028 | O6 | 1.2542 | 2.4846 | 3.5688 | 4.9620 | 2.8688 | 2.0517 | 3.1321 | 3.8131 | 3.5968 | 5.7633 | 5.2085 | 5.3089 | 2.9085 | 2.7394 | 3.9576 | H7 | 1.1188 | 2.2503 | 2.7682 | 4.1865 | 3.5626 | 2.0517 | 2.5543 | 2.4191 | 3.1601 | 4.8151 | 4.8440 | 4.3585 | 3.8804 | 3.8325 | 4.4194 | H8 | 2.1292 | 1.1113 | 2.1746 | 2.7844 | 2.1924 | 3.1321 | 2.5543 | 2.5374 | 3.0869 | 3.7860 | 3.1857 | 2.5755 | 3.1112 | 2.5632 | 2.5257 | H9 | 2.6475 | 2.1985 | 1.1078 | 2.1808 | 3.5481 | 3.8131 | 2.4191 | 2.5374 | 1.7762 | 2.4971 | 3.1103 | 2.5588 | 3.8229 | 4.3756 | 3.9205 | H10 | 2.8155 | 2.1937 | 1.1059 | 2.1929 | 2.8211 | 3.5968 | 3.1601 | 3.0869 | 1.7762 | 2.5472 | 2.5485 | 3.1154 | 2.6166 | 3.8191 | 3.2082 | H11 | 4.7092 | 3.5659 | 2.2022 | 1.1041 | 4.2162 | 5.7633 | 4.8151 | 3.7860 | 2.4971 | 2.5472 | 1.7817 | 1.7864 | 4.4237 | 5.2576 | 3.9386 | H12 | 4.3476 | 2.9118 | 2.2143 | 1.1034 | 2.9370 | 5.2085 | 4.8440 | 3.1857 | 3.1103 | 2.5485 | 1.7817 | 1.7867 | 3.2192 | 3.9533 | 2.3570 | H13 | 4.1919 | 2.8568 | 2.2070 | 1.1058 | 3.5792 | 5.3089 | 4.3585 | 2.5755 | 2.5588 | 3.1154 | 1.7864 | 1.7867 | 4.2162 | 4.4195 | 3.1976 | H14 | 2.8547 | 2.1972 | 2.8553 | 3.5838 | 1.1035 | 2.9085 | 3.8804 | 3.1112 | 3.8229 | 2.6166 | 4.4237 | 3.2192 | 4.2162 | 1.7758 | 1.7911 | H15 | 2.7686 | 2.1994 | 3.5649 | 4.2159 | 1.1019 | 2.7394 | 3.8325 | 2.5632 | 4.3756 | 3.8191 | 5.2576 | 3.9533 | 4.4195 | 1.7758 | 1.7886 | H16 | 3.5135 | 2.2017 | 2.8990 | 2.9214 | 1.1028 | 3.9576 | 4.4194 | 2.5257 | 3.9205 | 3.2082 | 3.9386 | 2.3570 | 3.1976 | 1.7911 | 1.7886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.390 | C1 | C2 | C5 | 111.669 | |
C1 | C2 | H8 | 105.915 | C2 | C1 | O6 | 125.488 | |
C2 | C1 | H7 | 114.944 | C2 | C3 | C4 | 113.370 | |
C2 | C3 | H9 | 109.101 | C2 | C3 | H10 | 108.843 | |
C2 | C5 | H14 | 110.605 | C2 | C5 | H15 | 110.868 | |
C2 | C5 | H16 | 111.001 | C3 | C2 | C5 | 113.608 | |
C3 | C2 | H8 | 107.101 | C3 | C4 | H11 | 110.649 | |
C3 | C4 | H12 | 111.652 | C3 | C4 | H13 | 110.934 | |
C4 | C3 | H9 | 108.778 | C4 | C3 | H10 | 109.820 | |
C5 | C2 | H8 | 109.776 | O6 | C1 | H7 | 119.567 | |
H9 | C3 | H10 | 106.713 | H11 | C4 | H12 | 107.623 | |
H11 | C4 | H13 | 107.876 | H12 | C4 | H13 | 107.952 | |
H14 | C5 | H15 | 107.258 | H14 | C5 | H16 | 108.548 | |
H15 | C5 | H16 | 108.441 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.259 | |||
2 | C | 0.135 | |||
3 | C | -0.263 | |||
4 | C | -0.431 | |||
5 | C | -0.553 | |||
6 | O | -0.094 | |||
7 | H | 0.145 | |||
8 | H | 0.131 | |||
9 | H | 0.129 | |||
10 | H | 0.139 | |||
11 | H | 0.169 | |||
12 | H | 0.140 | |||
13 | H | 0.130 | |||
14 | H | 0.151 | |||
15 | H | 0.179 | |||
16 | H | 0.151 |
x | y | z | Total | |
---|---|---|---|---|
3.255 | -0.708 | 1.016 | 3.483 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.810 | -0.206 | 0.334 |
y | -0.206 | 7.860 | -0.221 |
z | 0.334 | -0.221 | 6.642 |
<r2> | 171.941 |
---|---|
(<r2>)1/2 | 13.113 |