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 | -271.709307 |
Energy at 298.15K | -271.720094 |
HF Energy | -271.709307 |
Nuclear repulsion energy | 239.775663 |
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 | 3167 | 3016 | 15.93 | |||
2 | A | 3153 | 3002 | 28.08 | |||
3 | A | 3148 | 2998 | 26.61 | |||
4 | A | 3141 | 2991 | 43.72 | |||
5 | A | 3094 | 2947 | 18.73 | |||
6 | A | 3073 | 2926 | 19.32 | |||
7 | A | 3062 | 2915 | 27.11 | |||
8 | A | 3049 | 2904 | 35.80 | |||
9 | A | 3016 | 2872 | 19.86 | |||
10 | A | 2913 | 2774 | 113.45 | |||
11 | A | 1851 | 1763 | 208.86 | |||
12 | A | 1523 | 1450 | 4.65 | |||
13 | A | 1513 | 1441 | 9.21 | |||
14 | A | 1511 | 1439 | 12.36 | |||
15 | A | 1505 | 1433 | 11.14 | |||
16 | A | 1491 | 1420 | 0.09 | |||
17 | A | 1444 | 1375 | 9.95 | |||
18 | A | 1437 | 1368 | 5.99 | |||
19 | A | 1421 | 1353 | 3.06 | |||
20 | A | 1392 | 1325 | 2.88 | |||
21 | A | 1369 | 1303 | 2.65 | |||
22 | A | 1320 | 1257 | 1.80 | |||
23 | A | 1286 | 1225 | 0.26 | |||
24 | A | 1200 | 1143 | 1.53 | |||
25 | A | 1179 | 1123 | 3.42 | |||
26 | A | 1131 | 1077 | 2.61 | |||
27 | A | 1061 | 1011 | 0.05 | |||
28 | A | 1029 | 980 | 12.27 | |||
29 | A | 990 | 943 | 8.35 | |||
30 | A | 946 | 901 | 6.17 | |||
31 | A | 917 | 874 | 14.72 | |||
32 | A | 801 | 763 | 7.32 | |||
33 | A | 785 | 747 | 2.63 | |||
34 | A | 662 | 630 | 8.29 | |||
35 | A | 411 | 392 | 0.72 | |||
36 | A | 393 | 374 | 0.87 | |||
37 | A | 303 | 289 | 3.80 | |||
38 | A | 264 | 252 | 1.11 | |||
39 | A | 241 | 229 | 4.20 | |||
40 | A | 217 | 207 | 0.17 | |||
41 | A | 92 | 87 | 4.99 | |||
42 | A | 68 | 65 | 3.42 |
A | B | C |
---|---|---|
0.23575 | 0.06981 | 0.05822 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.380 | -0.692 | 0.218 |
C2 | -0.086 | 0.078 | 0.400 |
C3 | 1.049 | -0.692 | -0.302 |
C4 | 2.443 | -0.149 | 0.010 |
C5 | -0.217 | 1.530 | -0.050 |
O6 | -2.397 | -0.247 | -0.255 |
H7 | -1.327 | -1.759 | 0.534 |
H8 | 0.120 | 0.044 | 1.482 |
H9 | 1.003 | -1.748 | -0.006 |
H10 | 0.876 | -0.663 | -1.386 |
H11 | 3.211 | -0.770 | -0.459 |
H12 | 2.572 | 0.872 | -0.361 |
H13 | 2.628 | -0.142 | 1.090 |
H14 | -0.381 | 1.586 | -1.131 |
H15 | -1.067 | 2.013 | 0.437 |
H16 | 0.687 | 2.096 | 0.192 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5170 | 2.4839 | 3.8672 | 2.5226 | 1.2066 | 1.1140 | 2.0958 | 2.6159 | 2.7682 | 4.6417 | 4.2896 | 4.1386 | 2.8291 | 2.7323 | 3.4708 | C2 | 1.5170 | 1.5408 | 2.5690 | 1.5260 | 2.4244 | 2.2209 | 1.1021 | 2.1644 | 2.1597 | 3.5114 | 2.8766 | 2.8088 | 2.1690 | 2.1702 | 2.1709 | C3 | 2.4839 | 1.5408 | 1.5287 | 2.5696 | 3.4749 | 2.7352 | 2.1421 | 1.0979 | 1.0973 | 2.1697 | 2.1843 | 2.1758 | 2.8143 | 3.5132 | 2.8546 | C4 | 3.8672 | 2.5690 | 1.5287 | 3.1458 | 4.8486 | 4.1329 | 2.7569 | 2.1527 | 2.1603 | 1.0939 | 1.0939 | 1.0955 | 3.5053 | 4.1447 | 2.8559 | C5 | 2.5226 | 1.5260 | 2.5696 | 3.1458 | 2.8207 | 3.5202 | 2.1613 | 3.4980 | 2.7907 | 4.1486 | 2.8819 | 3.4911 | 1.0943 | 1.0927 | 1.0933 | O6 | 1.2066 | 2.4244 | 3.4749 | 4.8486 | 2.8207 | 2.0132 | 3.0728 | 3.7248 | 3.4881 | 5.6366 | 5.0949 | 5.2032 | 2.8618 | 2.7128 | 3.8991 | H7 | 1.1140 | 2.2209 | 2.7352 | 4.1329 | 3.5202 | 2.0132 | 2.4990 | 2.3913 | 3.1208 | 4.7497 | 4.7881 | 4.3088 | 3.8538 | 3.7826 | 4.3627 | H8 | 2.0958 | 1.1021 | 2.1421 | 2.7569 | 2.1613 | 3.0728 | 2.4990 | 2.4910 | 3.0490 | 3.7399 | 3.1772 | 2.5451 | 3.0752 | 2.5261 | 2.4892 | H9 | 2.6159 | 2.1644 | 1.0979 | 2.1527 | 3.4980 | 3.7248 | 2.3913 | 2.4910 | 1.7598 | 2.4577 | 3.0752 | 2.5342 | 3.7810 | 4.3162 | 3.8622 | H10 | 2.7682 | 2.1597 | 1.0973 | 2.1603 | 2.7907 | 3.4881 | 3.1208 | 3.0490 | 1.7598 | 2.5144 | 2.5066 | 3.0768 | 2.5893 | 3.7765 | 3.1840 | H11 | 4.6417 | 3.5114 | 2.1697 | 1.0939 | 4.1486 | 5.6366 | 4.7497 | 3.7399 | 2.4577 | 2.5144 | 1.7655 | 1.7703 | 4.3486 | 5.1824 | 3.8747 | H12 | 4.2896 | 2.8766 | 2.1843 | 1.0939 | 2.8819 | 5.0949 | 4.7881 | 3.1772 | 3.0752 | 2.5066 | 1.7655 | 1.7710 | 3.1343 | 3.8963 | 2.3145 | H13 | 4.1386 | 2.8088 | 2.1758 | 1.0955 | 3.4911 | 5.2032 | 4.3088 | 2.5451 | 2.5342 | 3.0768 | 1.7703 | 1.7710 | 4.1197 | 4.3273 | 3.0956 | H14 | 2.8291 | 2.1690 | 2.8143 | 3.5053 | 1.0943 | 2.8618 | 3.8538 | 3.0752 | 3.7810 | 2.5893 | 4.3486 | 3.1343 | 4.1197 | 1.7636 | 1.7752 | H15 | 2.7323 | 2.1702 | 3.5132 | 4.1447 | 1.0927 | 2.7128 | 3.7826 | 2.5261 | 4.3162 | 3.7765 | 5.1824 | 3.8963 | 4.3273 | 1.7636 | 1.7728 | H16 | 3.4708 | 2.1709 | 2.8546 | 2.8559 | 1.0933 | 3.8991 | 4.3627 | 2.4892 | 3.8622 | 3.1840 | 3.8747 | 2.3145 | 3.0956 | 1.7752 | 1.7728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.644 | C1 | C2 | C5 | 111.987 | |
C1 | C2 | H8 | 105.200 | C2 | C1 | O6 | 125.397 | |
C2 | C1 | H7 | 114.286 | C2 | C3 | C4 | 113.636 | |
C2 | C3 | H9 | 109.070 | C2 | C3 | H10 | 108.738 | |
C2 | C5 | H14 | 110.657 | C2 | C5 | H15 | 110.850 | |
C2 | C5 | H16 | 110.872 | C3 | C2 | C5 | 113.834 | |
C3 | C2 | H8 | 107.124 | C3 | C4 | H11 | 110.547 | |
C3 | C4 | H12 | 111.719 | C3 | C4 | H13 | 110.938 | |
C4 | C3 | H9 | 108.976 | C4 | C3 | H10 | 109.602 | |
C5 | C2 | H8 | 109.588 | O6 | C1 | H7 | 120.292 | |
H9 | C3 | H10 | 106.578 | H11 | C4 | H12 | 107.603 | |
H11 | C4 | H13 | 107.906 | H12 | C4 | H13 | 107.974 | |
H14 | C5 | H15 | 107.487 | H14 | C5 | H16 | 108.482 | |
H15 | C5 | H16 | 108.382 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.132 | |||
2 | C | 0.027 | |||
3 | C | -0.196 | |||
4 | C | -0.586 | |||
5 | C | -0.570 | |||
6 | O | -0.385 | |||
7 | H | 0.113 | |||
8 | H | 0.167 | |||
9 | H | 0.150 | |||
10 | H | 0.165 | |||
11 | H | 0.163 | |||
12 | H | 0.160 | |||
13 | H | 0.156 | |||
14 | H | 0.171 | |||
15 | H | 0.177 | |||
16 | H | 0.152 |
x | y | z | Total | |
---|---|---|---|---|
2.872 | -0.569 | 0.911 | 3.066 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.548 | -0.234 | 0.345 |
y | -0.234 | 9.057 | -0.249 |
z | 0.345 | -0.249 | 7.726 |
<r2> | 204.000 |
---|---|
(<r2>)1/2 | 14.283 |