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 | -271.367798 |
Energy at 298.15K | -271.378583 |
HF Energy | -271.367798 |
Nuclear repulsion energy | 239.124926 |
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 | 3180 | 3039 | 15.16 | |||
2 | A | 3167 | 3027 | 21.78 | |||
3 | A | 3160 | 3020 | 32.74 | |||
4 | A | 3151 | 3012 | 35.12 | |||
5 | A | 3096 | 2959 | 18.74 | |||
6 | A | 3081 | 2945 | 14.52 | |||
7 | A | 3066 | 2930 | 23.78 | |||
8 | A | 3048 | 2914 | 33.88 | |||
9 | A | 3003 | 2870 | 24.35 | |||
10 | A | 2966 | 2836 | 94.29 | |||
11 | A | 1761 | 1683 | 133.14 | |||
12 | A | 1554 | 1485 | 6.28 | |||
13 | A | 1546 | 1478 | 15.34 | |||
14 | A | 1542 | 1474 | 8.75 | |||
15 | A | 1536 | 1469 | 10.74 | |||
16 | A | 1529 | 1462 | 1.10 | |||
17 | A | 1465 | 1401 | 10.98 | |||
18 | A | 1460 | 1395 | 14.23 | |||
19 | A | 1446 | 1382 | 0.02 | |||
20 | A | 1407 | 1345 | 4.35 | |||
21 | A | 1374 | 1314 | 1.70 | |||
22 | A | 1339 | 1280 | 3.48 | |||
23 | A | 1308 | 1250 | 0.80 | |||
24 | A | 1228 | 1174 | 2.00 | |||
25 | A | 1197 | 1144 | 3.48 | |||
26 | A | 1152 | 1102 | 2.80 | |||
27 | A | 1082 | 1035 | 0.05 | |||
28 | A | 1052 | 1006 | 14.67 | |||
29 | A | 1012 | 967 | 13.48 | |||
30 | A | 961 | 918 | 8.28 | |||
31 | A | 938 | 897 | 16.77 | |||
32 | A | 819 | 783 | 7.00 | |||
33 | A | 805 | 769 | 3.48 | |||
34 | A | 665 | 636 | 7.85 | |||
35 | A | 415 | 397 | 1.20 | |||
36 | A | 402 | 384 | 1.08 | |||
37 | A | 292 | 279 | 6.46 | |||
38 | A | 267 | 255 | 1.15 | |||
39 | A | 229 | 219 | 2.65 | |||
40 | A | 189 | 180 | 0.62 | |||
41 | A | 91 | 87 | 2.65 | |||
42 | A | 74 | 71 | 4.52 |
A | B | C |
---|---|---|
0.23787 | 0.06907 | 0.05773 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.360 | -0.715 | 0.185 |
C2 | -0.085 | 0.066 | 0.376 |
C3 | 1.076 | -0.676 | -0.323 |
C4 | 2.456 | -0.132 | 0.042 |
C5 | -0.241 | 1.518 | -0.062 |
O6 | -2.430 | -0.239 | -0.199 |
H7 | -1.286 | -1.795 | 0.419 |
H8 | 0.122 | 0.030 | 1.462 |
H9 | 1.028 | -1.743 | -0.060 |
H10 | 0.926 | -0.617 | -1.410 |
H11 | 3.245 | -0.716 | -0.441 |
H12 | 2.576 | 0.910 | -0.274 |
H13 | 2.621 | -0.175 | 1.125 |
H14 | -0.391 | 1.577 | -1.146 |
H15 | -1.115 | 1.974 | 0.411 |
H16 | 0.642 | 2.108 | 0.198 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5077 | 2.4886 | 3.8628 | 2.5100 | 1.2325 | 1.1077 | 2.0940 | 2.6113 | 2.7892 | 4.6479 | 4.2832 | 4.1264 | 2.8217 | 2.7101 | 3.4611 | C2 | 1.5077 | 1.5445 | 2.5697 | 1.5252 | 2.4344 | 2.2152 | 1.1062 | 2.1676 | 2.1628 | 3.5169 | 2.8662 | 2.8179 | 2.1667 | 2.1694 | 2.1752 | C3 | 2.4886 | 1.5445 | 1.5277 | 2.5722 | 3.5354 | 2.7167 | 2.1438 | 1.0999 | 1.0990 | 2.1732 | 2.1837 | 2.1763 | 2.8116 | 3.5161 | 2.8653 | C4 | 3.8628 | 2.5697 | 1.5277 | 3.1630 | 4.8931 | 4.1120 | 2.7367 | 2.1554 | 2.1642 | 1.0951 | 1.0948 | 1.0967 | 3.5262 | 4.1618 | 2.8859 | C5 | 2.5100 | 1.5252 | 2.5722 | 3.1630 | 2.8105 | 3.5071 | 2.1611 | 3.4992 | 2.7813 | 4.1584 | 2.8900 | 3.5315 | 1.0956 | 1.0936 | 1.0935 | O6 | 1.2325 | 2.4344 | 3.5354 | 4.8931 | 2.8105 | 2.0281 | 3.0573 | 3.7736 | 3.5880 | 5.7009 | 5.1372 | 5.2226 | 2.8900 | 2.6462 | 3.8867 | H7 | 1.1077 | 2.2152 | 2.7167 | 4.1120 | 3.5071 | 2.0281 | 2.5302 | 2.3633 | 3.1027 | 4.7367 | 4.7657 | 4.2880 | 3.8236 | 3.7734 | 4.3589 | H8 | 2.0940 | 1.1062 | 2.1438 | 2.7367 | 2.1611 | 3.0573 | 2.5302 | 2.5063 | 3.0522 | 3.7332 | 3.1325 | 2.5302 | 3.0755 | 2.5329 | 2.4875 | H9 | 2.6113 | 2.1676 | 1.0999 | 2.1554 | 3.4992 | 3.7736 | 2.3633 | 2.5063 | 1.7613 | 2.4733 | 3.0790 | 2.5298 | 3.7702 | 4.3165 | 3.8788 | H10 | 2.7892 | 2.1628 | 1.0990 | 2.1642 | 2.7813 | 3.5880 | 3.1027 | 3.0522 | 1.7613 | 2.5157 | 2.5187 | 3.0816 | 2.5723 | 3.7678 | 3.1764 | H11 | 4.6479 | 3.5169 | 2.1732 | 1.0951 | 4.1584 | 5.7009 | 4.7367 | 3.7332 | 2.4733 | 2.5157 | 1.7664 | 1.7708 | 4.3568 | 5.1942 | 3.8939 | H12 | 4.2832 | 2.8662 | 2.1837 | 1.0948 | 2.8900 | 5.1372 | 4.7657 | 3.1325 | 3.0790 | 2.5187 | 1.7664 | 1.7715 | 3.1640 | 3.9023 | 2.3236 | H13 | 4.1264 | 2.8179 | 2.1763 | 1.0967 | 3.5315 | 5.2226 | 4.2880 | 2.5302 | 2.5298 | 3.0816 | 1.7708 | 1.7715 | 4.1598 | 4.3694 | 3.1610 | H14 | 2.8217 | 2.1667 | 2.8116 | 3.5262 | 1.0956 | 2.8900 | 3.8236 | 3.0755 | 3.7702 | 2.5723 | 4.3568 | 3.1640 | 4.1598 | 1.7624 | 1.7763 | H15 | 2.7101 | 2.1694 | 3.5161 | 4.1618 | 1.0936 | 2.6462 | 3.7734 | 2.5329 | 4.3165 | 3.7678 | 5.1942 | 3.9023 | 4.3694 | 1.7624 | 1.7750 | H16 | 3.4611 | 2.1752 | 2.8653 | 2.8859 | 1.0935 | 3.8867 | 4.3589 | 2.4875 | 3.8788 | 3.1764 | 3.8939 | 2.3236 | 3.1610 | 1.7763 | 1.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.237 | C1 | C2 | C5 | 111.700 | |
C1 | C2 | H8 | 105.433 | C2 | C1 | O6 | 125.040 | |
C2 | C1 | H7 | 114.912 | C2 | C3 | C4 | 113.535 | |
C2 | C3 | H9 | 108.948 | C2 | C3 | H10 | 108.629 | |
C2 | C5 | H14 | 110.460 | C2 | C5 | H15 | 110.795 | |
C2 | C5 | H16 | 111.260 | C3 | C2 | C5 | 113.845 | |
C3 | C2 | H8 | 106.783 | C3 | C4 | H11 | 110.832 | |
C3 | C4 | H12 | 111.685 | C3 | C4 | H13 | 110.976 | |
C4 | C3 | H9 | 109.148 | C4 | C3 | H10 | 109.889 | |
C5 | C2 | H8 | 109.390 | O6 | C1 | H7 | 120.048 | |
H9 | C3 | H10 | 106.444 | H11 | C4 | H12 | 107.530 | |
H11 | C4 | H13 | 107.782 | H12 | C4 | H13 | 107.865 | |
H14 | C5 | H15 | 107.229 | H14 | C5 | H16 | 108.469 | |
H15 | C5 | H16 | 108.502 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.230 | |||
2 | C | -0.252 | |||
3 | C | -0.317 | |||
4 | C | -0.492 | |||
5 | C | -0.481 | |||
6 | O | -0.397 | |||
7 | H | 0.139 | |||
8 | H | 0.190 | |||
9 | H | 0.166 | |||
10 | H | 0.175 | |||
11 | H | 0.171 | |||
12 | H | 0.174 | |||
13 | H | 0.165 | |||
14 | H | 0.176 | |||
15 | H | 0.189 | |||
16 | H | 0.165 |
x | y | z | Total | |
---|---|---|---|---|
2.911 | -0.564 | 0.792 | 3.069 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.377 | -0.344 | 0.315 |
y | -0.344 | 7.895 | -0.221 |
z | 0.315 | -0.221 | 6.679 |
<r2> | 204.919 |
---|---|
(<r2>)1/2 | 14.315 |