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 | -271.422895 |
Energy at 298.15K | -271.433425 |
HF Energy | -271.422895 |
Nuclear repulsion energy | 238.165998 |
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 | 3087 | 3045 | 14.54 | |||
2 | A | 3076 | 3033 | 19.32 | |||
3 | A | 3068 | 3026 | 27.88 | |||
4 | A | 3060 | 3018 | 32.20 | |||
5 | A | 3005 | 2964 | 19.31 | |||
6 | A | 2998 | 2957 | 13.82 | |||
7 | A | 2983 | 2943 | 24.16 | |||
8 | A | 2962 | 2921 | 26.96 | |||
9 | A | 2911 | 2871 | 16.30 | |||
10 | A | 2769 | 2731 | 140.27 | |||
11 | A | 1773 | 1749 | 151.48 | |||
12 | A | 1473 | 1453 | 3.76 | |||
13 | A | 1466 | 1446 | 8.50 | |||
14 | A | 1460 | 1440 | 5.50 | |||
15 | A | 1455 | 1435 | 8.31 | |||
16 | A | 1445 | 1425 | 0.64 | |||
17 | A | 1389 | 1370 | 6.66 | |||
18 | A | 1378 | 1359 | 2.10 | |||
19 | A | 1365 | 1346 | 5.26 | |||
20 | A | 1328 | 1310 | 6.95 | |||
21 | A | 1314 | 1296 | 0.72 | |||
22 | A | 1267 | 1249 | 2.52 | |||
23 | A | 1227 | 1210 | 0.70 | |||
24 | A | 1158 | 1143 | 2.15 | |||
25 | A | 1133 | 1118 | 3.42 | |||
26 | A | 1087 | 1072 | 2.02 | |||
27 | A | 1024 | 1010 | 0.03 | |||
28 | A | 991 | 978 | 14.02 | |||
29 | A | 949 | 936 | 8.99 | |||
30 | A | 909 | 897 | 11.52 | |||
31 | A | 883 | 871 | 15.51 | |||
32 | A | 773 | 762 | 6.67 | |||
33 | A | 761 | 751 | 3.11 | |||
34 | A | 636 | 627 | 5.09 | |||
35 | A | 394 | 389 | 1.02 | |||
36 | A | 379 | 374 | 0.62 | |||
37 | A | 277 | 273 | 4.87 | |||
38 | A | 261 | 258 | 0.50 | |||
39 | A | 224 | 221 | 2.18 | |||
40 | A | 182 | 180 | 0.53 | |||
41 | A | 93 | 91 | 1.23 | |||
42 | A | 73 | 72 | 3.10 |
A | B | C |
---|---|---|
0.23369 | 0.06860 | 0.05725 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.369 | -0.716 | 0.193 |
C2 | -0.084 | 0.078 | 0.373 |
C3 | 1.078 | -0.668 | -0.329 |
C4 | 2.469 | -0.143 | 0.043 |
C5 | -0.253 | 1.535 | -0.059 |
O6 | -2.429 | -0.262 | -0.208 |
H7 | -1.276 | -1.805 | 0.467 |
H8 | 0.123 | 0.032 | 1.466 |
H9 | 1.016 | -1.744 | -0.076 |
H10 | 0.931 | -0.600 | -1.423 |
H11 | 3.257 | -0.727 | -0.461 |
H12 | 2.602 | 0.911 | -0.249 |
H13 | 2.643 | -0.214 | 1.130 |
H14 | -0.423 | 1.598 | -1.146 |
H15 | -1.127 | 1.989 | 0.432 |
H16 | 0.636 | 2.134 | 0.188 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5211 | 2.5027 | 3.8838 | 2.5250 | 1.2204 | 1.1274 | 2.0986 | 2.6114 | 2.8130 | 4.6722 | 4.3137 | 4.1508 | 2.8362 | 2.7259 | 3.4850 | C2 | 1.5211 | 1.5488 | 2.5841 | 1.5296 | 2.4393 | 2.2308 | 1.1133 | 2.1750 | 2.1710 | 3.5362 | 2.8798 | 2.8454 | 2.1761 | 2.1780 | 2.1869 | C3 | 2.5027 | 1.5488 | 1.5325 | 2.5882 | 3.5322 | 2.7327 | 2.1502 | 1.1067 | 1.1060 | 2.1837 | 2.1953 | 2.1873 | 2.8383 | 3.5355 | 2.8834 | C4 | 3.8838 | 2.5841 | 1.5325 | 3.2002 | 4.9058 | 4.1192 | 2.7501 | 2.1648 | 2.1734 | 1.1020 | 1.1019 | 1.1035 | 3.5794 | 4.1992 | 2.9274 | C5 | 2.5250 | 1.5296 | 2.5882 | 3.2002 | 2.8254 | 3.5331 | 2.1746 | 3.5161 | 2.7962 | 4.1952 | 2.9286 | 3.5869 | 1.1023 | 1.1004 | 1.1006 | O6 | 1.2204 | 2.4393 | 3.5322 | 4.9058 | 2.8254 | 2.0414 | 3.0654 | 3.7524 | 3.5881 | 5.7102 | 5.1653 | 5.2456 | 2.8918 | 2.6773 | 3.9104 | H7 | 1.1274 | 2.2308 | 2.7327 | 4.1192 | 3.5331 | 2.0414 | 2.5159 | 2.3564 | 3.1451 | 4.7509 | 4.7880 | 4.2816 | 3.8619 | 3.7975 | 4.3883 | H8 | 2.0986 | 1.1133 | 2.1502 | 2.7501 | 2.1746 | 3.0654 | 2.5159 | 2.5159 | 3.0654 | 3.7567 | 3.1401 | 2.5548 | 3.0947 | 2.5420 | 2.5140 | H9 | 2.6114 | 2.1750 | 1.1067 | 2.1648 | 3.5161 | 3.7524 | 2.3564 | 2.5159 | 1.7686 | 2.4905 | 3.0966 | 2.5382 | 3.7924 | 4.3341 | 3.9055 | H10 | 2.8130 | 2.1710 | 1.1060 | 2.1734 | 2.7962 | 3.5881 | 3.1451 | 3.0654 | 1.7686 | 2.5206 | 2.5400 | 3.0983 | 2.5958 | 3.7915 | 3.1867 | H11 | 4.6722 | 3.5362 | 2.1837 | 1.1020 | 4.1952 | 5.7102 | 4.7509 | 3.7567 | 2.4905 | 2.5206 | 1.7764 | 1.7807 | 4.4063 | 5.2338 | 3.9337 | H12 | 4.3137 | 2.8798 | 2.1953 | 1.1019 | 2.9286 | 5.1653 | 4.7880 | 3.1401 | 3.0966 | 2.5400 | 1.7764 | 1.7804 | 3.2289 | 3.9409 | 2.3560 | H13 | 4.1508 | 2.8454 | 2.1873 | 1.1035 | 3.5869 | 5.2456 | 4.2816 | 2.5548 | 2.5382 | 3.0983 | 1.7807 | 1.7804 | 4.2272 | 4.4224 | 3.2299 | H14 | 2.8362 | 2.1761 | 2.8383 | 3.5794 | 1.1023 | 2.8918 | 3.8619 | 3.0947 | 3.7924 | 2.5958 | 4.4063 | 3.2289 | 4.2272 | 1.7723 | 1.7860 | H15 | 2.7259 | 2.1780 | 3.5355 | 4.1992 | 1.1004 | 2.6773 | 3.7975 | 2.5420 | 4.3341 | 3.7915 | 5.2338 | 3.9409 | 4.4224 | 1.7723 | 1.7863 | H16 | 3.4850 | 2.1869 | 2.8834 | 2.9274 | 1.1006 | 3.9104 | 4.3883 | 2.5140 | 3.9055 | 3.1867 | 3.9337 | 2.3560 | 3.2299 | 1.7860 | 1.7863 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.216 | C1 | C2 | C5 | 111.723 | |
C1 | C2 | H8 | 104.553 | C2 | C1 | O6 | 125.326 | |
C2 | C1 | H7 | 113.933 | C2 | C3 | C4 | 113.987 | |
C2 | C3 | H9 | 108.836 | C2 | C3 | H10 | 108.573 | |
C2 | C5 | H14 | 110.493 | C2 | C5 | H15 | 110.759 | |
C2 | C5 | H16 | 111.457 | C3 | C2 | C5 | 114.436 | |
C3 | C2 | H8 | 106.597 | C3 | C4 | H11 | 110.915 | |
C3 | C4 | H12 | 111.849 | C3 | C4 | H13 | 111.105 | |
C4 | C3 | H9 | 109.152 | C4 | C3 | H10 | 109.868 | |
C5 | C2 | H8 | 109.731 | O6 | C1 | H7 | 120.741 | |
H9 | C3 | H10 | 106.124 | H11 | C4 | H12 | 107.422 | |
H11 | C4 | H13 | 107.689 | H12 | C4 | H13 | 107.667 | |
H14 | C5 | H15 | 107.148 | H14 | C5 | H16 | 108.338 | |
H15 | C5 | H16 | 108.505 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.263 | |||
2 | C | -0.154 | |||
3 | C | -0.220 | |||
4 | C | -0.368 | |||
5 | C | -0.356 | |||
6 | O | -0.363 | |||
7 | H | 0.066 | |||
8 | H | 0.129 | |||
9 | H | 0.115 | |||
10 | H | 0.125 | |||
11 | H | 0.125 | |||
12 | H | 0.129 | |||
13 | H | 0.122 | |||
14 | H | 0.131 | |||
15 | H | 0.137 | |||
16 | H | 0.117 |
x | y | z | Total | |
---|---|---|---|---|
2.485 | -0.341 | 0.662 | 2.594 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.094 | -0.221 | 0.249 |
y | -0.221 | 8.533 | -0.238 |
z | 0.249 | -0.238 | 7.053 |
<r2> | 206.291 |
---|---|
(<r2>)1/2 | 14.363 |