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 | -271.503582 |
Energy at 298.15K | -271.514327 |
HF Energy | -271.503582 |
Nuclear repulsion energy | 240.488274 |
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 | 3152 | 3021 | 19.88 | |||
2 | A | 3141 | 3011 | 26.75 | |||
3 | A | 3133 | 3003 | 38.63 | |||
4 | A | 3125 | 2995 | 40.94 | |||
5 | A | 3076 | 2948 | 20.93 | |||
6 | A | 3068 | 2940 | 15.39 | |||
7 | A | 3053 | 2926 | 25.74 | |||
8 | A | 3039 | 2913 | 33.07 | |||
9 | A | 3000 | 2875 | 19.39 | |||
10 | A | 2885 | 2765 | 135.21 | |||
11 | A | 1854 | 1777 | 189.37 | |||
12 | A | 1524 | 1461 | 4.94 | |||
13 | A | 1516 | 1453 | 14.62 | |||
14 | A | 1512 | 1449 | 8.91 | |||
15 | A | 1507 | 1444 | 11.60 | |||
16 | A | 1494 | 1432 | 0.20 | |||
17 | A | 1440 | 1380 | 11.16 | |||
18 | A | 1427 | 1367 | 4.97 | |||
19 | A | 1417 | 1358 | 4.70 | |||
20 | A | 1385 | 1327 | 3.76 | |||
21 | A | 1369 | 1313 | 2.34 | |||
22 | A | 1321 | 1266 | 3.22 | |||
23 | A | 1279 | 1226 | 0.90 | |||
24 | A | 1201 | 1151 | 2.16 | |||
25 | A | 1179 | 1130 | 3.35 | |||
26 | A | 1129 | 1082 | 2.63 | |||
27 | A | 1063 | 1019 | 0.11 | |||
28 | A | 1027 | 985 | 12.80 | |||
29 | A | 982 | 942 | 9.25 | |||
30 | A | 946 | 906 | 8.27 | |||
31 | A | 918 | 880 | 15.12 | |||
32 | A | 801 | 768 | 6.88 | |||
33 | A | 783 | 751 | 3.02 | |||
34 | A | 665 | 637 | 7.54 | |||
35 | A | 406 | 389 | 0.98 | |||
36 | A | 392 | 376 | 0.68 | |||
37 | A | 291 | 279 | 5.20 | |||
38 | A | 265 | 254 | 0.43 | |||
39 | A | 232 | 222 | 2.77 | |||
40 | A | 193 | 185 | 0.48 | |||
41 | A | 96 | 92 | 2.78 | |||
42 | A | 77 | 74 | 3.10 |
A | B | C |
---|---|---|
0.23638 | 0.07024 | 0.05860 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.369 | -0.696 | 0.205 |
C2 | -0.086 | 0.077 | 0.391 |
C3 | 1.054 | -0.681 | -0.305 |
C4 | 2.440 | -0.143 | 0.017 |
C5 | -0.232 | 1.522 | -0.052 |
O6 | -2.392 | -0.252 | -0.239 |
H7 | -1.311 | -1.766 | 0.516 |
H8 | 0.117 | 0.038 | 1.475 |
H9 | 1.006 | -1.740 | -0.018 |
H10 | 0.887 | -0.653 | -1.389 |
H11 | 3.215 | -0.751 | -0.458 |
H12 | 2.573 | 0.884 | -0.333 |
H13 | 2.629 | -0.152 | 1.096 |
H14 | -0.388 | 1.582 | -1.133 |
H15 | -1.097 | 1.990 | 0.422 |
H16 | 0.653 | 2.109 | 0.199 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5095 | 2.4761 | 3.8536 | 2.5056 | 1.2007 | 1.1153 | 2.0877 | 2.6034 | 2.7624 | 4.6318 | 4.2807 | 4.1315 | 2.8183 | 2.7090 | 3.4585 | C2 | 1.5095 | 1.5359 | 2.5631 | 1.5181 | 2.4130 | 2.2170 | 1.1035 | 2.1588 | 2.1556 | 3.5074 | 2.8713 | 2.8141 | 2.1627 | 2.1640 | 2.1710 | C3 | 2.4761 | 1.5359 | 1.5213 | 2.5640 | 3.4735 | 2.7288 | 2.1361 | 1.0975 | 1.0972 | 2.1673 | 2.1809 | 2.1725 | 2.8090 | 3.5063 | 2.8641 | C4 | 3.8536 | 2.5631 | 1.5213 | 3.1496 | 4.8402 | 4.1181 | 2.7488 | 2.1466 | 2.1562 | 1.0933 | 1.0930 | 1.0949 | 3.5070 | 4.1506 | 2.8810 | C5 | 2.5056 | 1.5181 | 2.5640 | 3.1496 | 2.8008 | 3.5067 | 2.1571 | 3.4890 | 2.7878 | 4.1491 | 2.8910 | 3.5080 | 1.0937 | 1.0917 | 1.0921 | O6 | 1.2007 | 2.4130 | 3.4735 | 4.8402 | 2.8008 | 2.0074 | 3.0520 | 3.7159 | 3.4978 | 5.6334 | 5.0940 | 5.1960 | 2.8596 | 2.6724 | 3.8783 | H7 | 1.1153 | 2.2170 | 2.7288 | 4.1181 | 3.5067 | 2.0074 | 2.4930 | 2.3783 | 3.1144 | 4.7401 | 4.7782 | 4.2972 | 3.8445 | 3.7635 | 4.3566 | H8 | 2.0877 | 1.1035 | 2.1361 | 2.7488 | 2.1571 | 3.0520 | 2.4930 | 2.4861 | 3.0448 | 3.7359 | 3.1650 | 2.5476 | 3.0720 | 2.5278 | 2.4909 | H9 | 2.6034 | 2.1588 | 1.0975 | 2.1466 | 3.4890 | 3.7159 | 2.3783 | 2.4861 | 1.7531 | 2.4600 | 3.0720 | 2.5286 | 3.7711 | 4.3045 | 3.8714 | H10 | 2.7624 | 2.1556 | 1.0972 | 2.1562 | 2.7878 | 3.4978 | 3.1144 | 3.0448 | 1.7531 | 2.5090 | 2.5135 | 3.0751 | 2.5864 | 3.7690 | 3.1950 | H11 | 4.6318 | 3.5074 | 2.1673 | 1.0933 | 4.1491 | 5.6334 | 4.7401 | 3.7359 | 2.4600 | 2.5090 | 1.7602 | 1.7651 | 4.3452 | 5.1847 | 3.8955 | H12 | 4.2807 | 2.8713 | 2.1809 | 1.0930 | 2.8910 | 5.0940 | 4.7782 | 3.1650 | 3.0720 | 2.5135 | 1.7602 | 1.7660 | 3.1458 | 3.9071 | 2.3393 | H13 | 4.1315 | 2.8141 | 2.1725 | 1.0949 | 3.5080 | 5.1960 | 4.2972 | 2.5476 | 2.5286 | 3.0751 | 1.7651 | 1.7660 | 4.1324 | 4.3503 | 3.1340 | H14 | 2.8183 | 2.1627 | 2.8090 | 3.5070 | 1.0937 | 2.8596 | 3.8445 | 3.0720 | 3.7711 | 2.5864 | 4.3452 | 3.1458 | 4.1324 | 1.7571 | 1.7710 | H15 | 2.7090 | 2.1640 | 3.5063 | 4.1506 | 1.0917 | 2.6724 | 3.7635 | 2.5278 | 4.3045 | 3.7690 | 5.1847 | 3.9071 | 4.3503 | 1.7571 | 1.7685 | H16 | 3.4585 | 2.1710 | 2.8641 | 2.8810 | 1.0921 | 3.8783 | 4.3566 | 2.4909 | 3.8714 | 3.1950 | 3.8955 | 2.3393 | 3.1340 | 1.7710 | 1.7685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.792 | C1 | C2 | C5 | 111.703 | |
C1 | C2 | H8 | 104.999 | C2 | C1 | O6 | 125.448 | |
C2 | C1 | H7 | 114.430 | C2 | C3 | C4 | 113.940 | |
C2 | C3 | H9 | 108.987 | C2 | C3 | H10 | 108.755 | |
C2 | C5 | H14 | 110.751 | C2 | C5 | H15 | 110.979 | |
C2 | C5 | H16 | 111.513 | C3 | C2 | C5 | 114.188 | |
C3 | C2 | H8 | 106.921 | C3 | C4 | H11 | 110.916 | |
C3 | C4 | H12 | 112.035 | C3 | C4 | H13 | 111.238 | |
C4 | C3 | H9 | 109.034 | C4 | C3 | H10 | 109.801 | |
C5 | C2 | H8 | 109.731 | O6 | C1 | H7 | 120.122 | |
H9 | C3 | H10 | 106.021 | H11 | C4 | H12 | 107.246 | |
H11 | C4 | H13 | 107.544 | H12 | C4 | H13 | 107.645 | |
H14 | C5 | H15 | 107.036 | H14 | C5 | H16 | 108.238 | |
H15 | C5 | H16 | 108.158 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.145 | |||
2 | C | -0.351 | |||
3 | C | -0.452 | |||
4 | C | -0.663 | |||
5 | C | -0.652 | |||
6 | O | -0.283 | |||
7 | H | 0.165 | |||
8 | H | 0.235 | |||
9 | H | 0.227 | |||
10 | H | 0.233 | |||
11 | H | 0.233 | |||
12 | H | 0.234 | |||
13 | H | 0.224 | |||
14 | H | 0.231 | |||
15 | H | 0.243 | |||
16 | H | 0.231 |
x | y | z | Total | |
---|---|---|---|---|
2.550 | -0.494 | 0.811 | 2.721 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.930 | -0.262 | 0.266 |
y | -0.262 | 8.666 | -0.256 |
z | 0.266 | -0.256 | 7.318 |
<r2> | 202.843 |
---|---|
(<r2>)1/2 | 14.242 |