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 | -270.127898 |
Energy at 298.15K | -270.138997 |
HF Energy | -270.127898 |
Nuclear repulsion energy | 241.147183 |
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 | 3248 | 2944 | 30.96 | |||
2 | A | 3240 | 2937 | 39.08 | |||
3 | A | 3231 | 2928 | 58.60 | |||
4 | A | 3217 | 2916 | 53.58 | |||
5 | A | 3179 | 2881 | 8.78 | |||
6 | A | 3178 | 2880 | 37.41 | |||
7 | A | 3161 | 2865 | 22.31 | |||
8 | A | 3150 | 2855 | 44.98 | |||
9 | A | 3120 | 2828 | 26.53 | |||
10 | A | 3064 | 2777 | 89.99 | |||
11 | A | 1992 | 1805 | 249.04 | |||
12 | A | 1626 | 1474 | 3.22 | |||
13 | A | 1623 | 1471 | 8.01 | |||
14 | A | 1614 | 1463 | 4.17 | |||
15 | A | 1610 | 1460 | 7.45 | |||
16 | A | 1605 | 1455 | 0.82 | |||
17 | A | 1556 | 1411 | 12.12 | |||
18 | A | 1541 | 1397 | 1.66 | |||
19 | A | 1533 | 1390 | 3.33 | |||
20 | A | 1507 | 1366 | 2.25 | |||
21 | A | 1484 | 1345 | 2.03 | |||
22 | A | 1426 | 1293 | 0.99 | |||
23 | A | 1391 | 1261 | 0.21 | |||
24 | A | 1296 | 1175 | 0.69 | |||
25 | A | 1259 | 1142 | 3.52 | |||
26 | A | 1214 | 1101 | 7.76 | |||
27 | A | 1115 | 1010 | 1.04 | |||
28 | A | 1087 | 985 | 8.84 | |||
29 | A | 1059 | 959 | 3.35 | |||
30 | A | 1018 | 923 | 1.01 | |||
31 | A | 964 | 874 | 13.89 | |||
32 | A | 848 | 768 | 4.99 | |||
33 | A | 825 | 748 | 4.63 | |||
34 | A | 712 | 645 | 13.61 | |||
35 | A | 430 | 390 | 0.91 | |||
36 | A | 414 | 375 | 0.92 | |||
37 | A | 313 | 284 | 6.00 | |||
38 | A | 283 | 256 | 0.76 | |||
39 | A | 250 | 226 | 3.29 | |||
40 | A | 221 | 200 | 0.33 | |||
41 | A | 98 | 89 | 4.46 | |||
42 | A | 80 | 73 | 6.05 |
A | B | C |
---|---|---|
0.23416 | 0.07056 | 0.05878 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.372 | -0.693 | 0.217 |
C2 | -0.090 | 0.086 | 0.393 |
C3 | 1.047 | -0.675 | -0.308 |
C4 | 2.443 | -0.155 | 0.018 |
C5 | -0.238 | 1.536 | -0.053 |
O6 | -2.373 | -0.272 | -0.251 |
H7 | -1.325 | -1.737 | 0.550 |
H8 | 0.112 | 0.057 | 1.464 |
H9 | 0.994 | -1.723 | -0.026 |
H10 | 0.886 | -0.638 | -1.381 |
H11 | 3.197 | -0.775 | -0.453 |
H12 | 2.588 | 0.859 | -0.333 |
H13 | 2.624 | -0.168 | 1.087 |
H14 | -0.408 | 1.594 | -1.121 |
H15 | -1.081 | 2.003 | 0.437 |
H16 | 0.650 | 2.106 | 0.184 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5111 | 2.4760 | 3.8586 | 2.5152 | 1.1818 | 1.0968 | 2.0787 | 2.5919 | 2.7677 | 4.6189 | 4.2891 | 4.1236 | 2.8199 | 2.7205 | 3.4533 | C2 | 1.5111 | 1.5376 | 2.5719 | 1.5237 | 2.3989 | 2.2076 | 1.0900 | 2.1497 | 2.1509 | 3.5012 | 2.8801 | 2.8126 | 2.1604 | 2.1583 | 2.1612 | C3 | 2.4760 | 1.5376 | 1.5252 | 2.5699 | 3.4439 | 2.7366 | 2.1333 | 1.0860 | 1.0859 | 2.1569 | 2.1745 | 2.1658 | 2.8156 | 3.5009 | 2.8525 | C4 | 3.8586 | 2.5719 | 1.5252 | 3.1704 | 4.8247 | 4.1211 | 2.7514 | 2.1356 | 2.1485 | 1.0833 | 1.0821 | 1.0846 | 3.5332 | 4.1534 | 2.8907 | C5 | 2.5152 | 1.5237 | 2.5699 | 3.1704 | 2.8040 | 3.5005 | 2.1472 | 3.4833 | 2.7845 | 4.1587 | 2.9196 | 3.5205 | 1.0829 | 1.0811 | 1.0817 | O6 | 1.1818 | 2.3989 | 3.4439 | 4.8247 | 2.8040 | 1.9713 | 3.0371 | 3.6724 | 3.4686 | 5.5957 | 5.0886 | 5.1737 | 2.8459 | 2.7050 | 3.8703 | H7 | 1.0968 | 2.2076 | 2.7366 | 4.1211 | 3.5005 | 1.9713 | 2.4734 | 2.3889 | 3.1346 | 4.7304 | 4.7777 | 4.2827 | 3.8377 | 3.7495 | 4.3361 | H8 | 2.0787 | 1.0900 | 2.1333 | 2.7514 | 2.1472 | 3.0371 | 2.4734 | 2.4825 | 3.0296 | 3.7257 | 3.1625 | 2.5499 | 3.0521 | 2.5030 | 2.4751 | H9 | 2.5919 | 2.1497 | 1.0860 | 2.1356 | 3.4833 | 3.6724 | 2.3889 | 2.4825 | 1.7394 | 2.4362 | 3.0494 | 2.5125 | 3.7635 | 4.2892 | 3.8498 | H10 | 2.7677 | 2.1509 | 1.0859 | 2.1485 | 2.7845 | 3.4686 | 3.1346 | 3.0296 | 1.7394 | 2.4940 | 2.4974 | 3.0554 | 2.5932 | 3.7618 | 3.1683 | H11 | 4.6189 | 3.5012 | 2.1569 | 1.0833 | 4.1587 | 5.5957 | 4.7304 | 3.7257 | 2.4362 | 2.4940 | 1.7469 | 1.7515 | 4.3646 | 5.1773 | 3.8976 | H12 | 4.2891 | 2.8801 | 2.1745 | 1.0821 | 2.9196 | 5.0886 | 4.7777 | 3.1625 | 3.0494 | 2.4974 | 1.7469 | 1.7526 | 3.1841 | 3.9197 | 2.3624 | H13 | 4.1236 | 2.8126 | 2.1658 | 1.0846 | 3.5205 | 5.1737 | 4.2827 | 2.5499 | 2.5125 | 3.0554 | 1.7515 | 1.7526 | 4.1441 | 4.3431 | 3.1441 | H14 | 2.8199 | 2.1604 | 2.8156 | 3.5332 | 1.0829 | 2.8459 | 3.8377 | 3.0521 | 3.7635 | 2.5932 | 4.3646 | 3.1841 | 4.1441 | 1.7456 | 1.7562 | H15 | 2.7205 | 2.1583 | 3.5009 | 4.1534 | 1.0811 | 2.7050 | 3.7495 | 2.5030 | 4.2892 | 3.7618 | 5.1773 | 3.9197 | 4.3431 | 1.7456 | 1.7520 | H16 | 3.4533 | 2.1612 | 2.8525 | 2.8907 | 1.0817 | 3.8703 | 4.3361 | 2.4751 | 3.8498 | 3.1683 | 3.8976 | 2.3624 | 3.1441 | 1.7562 | 1.7520 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.611 | C1 | C2 | C5 | 111.944 | |
C1 | C2 | H8 | 104.941 | C2 | C1 | O6 | 125.508 | |
C2 | C1 | H7 | 114.735 | C2 | C3 | C4 | 114.224 | |
C2 | C3 | H9 | 108.820 | C2 | C3 | H10 | 108.923 | |
C2 | C5 | H14 | 110.822 | C2 | C5 | H15 | 110.757 | |
C2 | C5 | H16 | 110.953 | C3 | C2 | C5 | 114.170 | |
C3 | C2 | H8 | 107.327 | C3 | C4 | H11 | 110.413 | |
C3 | C4 | H12 | 111.902 | C3 | C4 | H13 | 111.046 | |
C4 | C3 | H9 | 108.573 | C4 | C3 | H10 | 109.587 | |
C5 | C2 | H8 | 109.346 | O6 | C1 | H7 | 119.749 | |
H9 | C3 | H10 | 106.422 | H11 | C4 | H12 | 107.562 | |
H11 | C4 | H13 | 107.783 | H12 | C4 | H13 | 107.967 | |
H14 | C5 | H15 | 107.539 | H14 | C5 | H16 | 108.448 | |
H15 | C5 | H16 | 108.203 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.232 | |||
2 | C | 0.121 | |||
3 | C | -0.078 | |||
4 | C | -0.197 | |||
5 | C | -0.205 | |||
6 | O | -0.394 | |||
7 | H | 0.031 | |||
8 | H | 0.009 | |||
9 | H | 0.049 | |||
10 | H | 0.052 | |||
11 | H | 0.068 | |||
12 | H | 0.057 | |||
13 | H | 0.050 | |||
14 | H | 0.063 | |||
15 | H | 0.077 | |||
16 | H | 0.064 |
x | y | z | Total | |
---|---|---|---|---|
2.874 | -0.583 | 1.007 | 3.101 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.996 | -0.227 | 0.260 |
y | -0.227 | 8.708 | -0.228 |
z | 0.260 | -0.228 | 7.589 |
<r2> | 202.726 |
---|---|
(<r2>)1/2 | 14.238 |