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 | -270.408252 |
Energy at 298.15K | -270.418818 |
HF Energy | -270.408252 |
Nuclear repulsion energy | 242.171352 |
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 | 3069 | 3035 | 6.45 | |||
2 | A | 3052 | 3019 | 19.50 | |||
3 | A | 3051 | 3017 | 4.66 | |||
4 | A | 3039 | 3006 | 20.98 | |||
5 | A | 2982 | 2949 | 11.89 | |||
6 | A | 2975 | 2943 | 11.78 | |||
7 | A | 2965 | 2933 | 20.30 | |||
8 | A | 2942 | 2910 | 17.46 | |||
9 | A | 2887 | 2855 | 12.54 | |||
10 | A | 2749 | 2719 | 123.02 | |||
11 | A | 1802 | 1782 | 180.98 | |||
12 | A | 1429 | 1414 | 7.11 | |||
13 | A | 1420 | 1405 | 15.12 | |||
14 | A | 1416 | 1401 | 9.96 | |||
15 | A | 1409 | 1393 | 11.84 | |||
16 | A | 1400 | 1385 | 3.63 | |||
17 | A | 1359 | 1344 | 7.55 | |||
18 | A | 1343 | 1328 | 9.52 | |||
19 | A | 1333 | 1318 | 5.89 | |||
20 | A | 1312 | 1298 | 8.29 | |||
21 | A | 1302 | 1288 | 1.79 | |||
22 | A | 1246 | 1233 | 4.95 | |||
23 | A | 1207 | 1194 | 2.86 | |||
24 | A | 1153 | 1140 | 3.48 | |||
25 | A | 1143 | 1130 | 0.71 | |||
26 | A | 1089 | 1077 | 0.58 | |||
27 | A | 1039 | 1027 | 0.16 | |||
28 | A | 991 | 980 | 17.94 | |||
29 | A | 935 | 924 | 10.19 | |||
30 | A | 918 | 908 | 26.16 | |||
31 | A | 887 | 877 | 2.87 | |||
32 | A | 794 | 785 | 4.97 | |||
33 | A | 753 | 745 | 4.77 | |||
34 | A | 641 | 634 | 5.35 | |||
35 | A | 392 | 388 | 0.98 | |||
36 | A | 386 | 382 | 0.86 | |||
37 | A | 274 | 271 | 5.22 | |||
38 | A | 262 | 259 | 0.70 | |||
39 | A | 225 | 222 | 2.40 | |||
40 | A | 175 | 173 | 0.64 | |||
41 | A | 93 | 92 | 1.55 | |||
42 | A | 77 | 76 | 3.45 |
A | B | C |
---|---|---|
0.24234 | 0.07150 | 0.05970 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.346 | -0.697 | 0.188 |
C2 | -0.081 | 0.068 | 0.373 |
C3 | 1.050 | -0.673 | -0.317 |
C4 | 2.411 | -0.135 | 0.035 |
C5 | -0.226 | 1.499 | -0.056 |
O6 | -2.384 | -0.233 | -0.206 |
H7 | -1.262 | -1.791 | 0.442 |
H8 | 0.123 | 0.012 | 1.465 |
H9 | 0.989 | -1.745 | -0.056 |
H10 | 0.888 | -0.615 | -1.408 |
H11 | 3.211 | -0.698 | -0.464 |
H12 | 2.517 | 0.919 | -0.260 |
H13 | 2.587 | -0.193 | 1.121 |
H14 | -0.380 | 1.553 | -1.144 |
H15 | -1.105 | 1.963 | 0.412 |
H16 | 0.664 | 2.089 | 0.198 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4896 | 2.4490 | 3.8017 | 2.4765 | 1.2032 | 1.1268 | 2.0713 | 2.5710 | 2.7472 | 4.6034 | 4.2113 | 4.0738 | 2.7876 | 2.6798 | 3.4354 | C2 | 1.4896 | 1.5185 | 2.5229 | 1.5004 | 2.3933 | 2.2039 | 1.1123 | 2.1484 | 2.1395 | 3.4823 | 2.8064 | 2.7836 | 2.1437 | 2.1537 | 2.1612 | C3 | 2.4490 | 1.5185 | 1.5051 | 2.5328 | 3.4639 | 2.6783 | 2.1223 | 1.1043 | 1.1043 | 2.1660 | 2.1658 | 2.1589 | 2.7721 | 3.4819 | 2.8365 | C4 | 3.8017 | 2.5229 | 1.5051 | 3.1034 | 4.8016 | 4.0497 | 2.7016 | 2.1497 | 2.1517 | 1.0986 | 1.0997 | 1.1011 | 3.4678 | 4.1110 | 2.8326 | C5 | 2.4765 | 1.5004 | 2.5328 | 3.1034 | 2.7705 | 3.4850 | 2.1553 | 3.4635 | 2.7452 | 4.0997 | 2.8114 | 3.4873 | 1.1006 | 1.0981 | 1.0980 | O6 | 1.2032 | 2.3933 | 3.4639 | 4.8016 | 2.7705 | 2.0266 | 3.0227 | 3.6992 | 3.5068 | 5.6200 | 5.0347 | 5.1454 | 2.8437 | 2.6151 | 3.8528 | H7 | 1.1268 | 2.2039 | 2.6783 | 4.0497 | 3.4850 | 2.0266 | 2.4932 | 2.3061 | 3.0713 | 4.6932 | 4.7035 | 4.2233 | 3.8052 | 3.7575 | 4.3392 | H8 | 2.0713 | 1.1123 | 2.1223 | 2.7016 | 2.1553 | 3.0227 | 2.4932 | 2.4794 | 3.0382 | 3.7094 | 3.0872 | 2.4967 | 3.0717 | 2.5343 | 2.4928 | H9 | 2.5710 | 2.1484 | 1.1043 | 2.1497 | 3.4635 | 3.6992 | 2.3061 | 2.4794 | 1.7650 | 2.4898 | 3.0776 | 2.5194 | 3.7324 | 4.2833 | 3.8559 | H10 | 2.7472 | 2.1395 | 1.1043 | 2.1517 | 2.7452 | 3.5068 | 3.0713 | 3.0382 | 1.7650 | 2.5083 | 2.5141 | 3.0752 | 2.5248 | 3.7318 | 3.1524 | H11 | 4.6034 | 3.4823 | 2.1660 | 1.0986 | 4.0997 | 5.6200 | 4.6932 | 3.7094 | 2.4898 | 2.5083 | 1.7715 | 1.7763 | 4.2919 | 5.1452 | 3.8332 | H12 | 4.2113 | 2.8064 | 2.1658 | 1.0997 | 2.8114 | 5.0347 | 4.7035 | 3.0872 | 3.0776 | 2.5141 | 1.7715 | 1.7742 | 3.0940 | 3.8287 | 2.2389 | H13 | 4.0738 | 2.7836 | 2.1589 | 1.1011 | 3.4873 | 5.1454 | 4.2233 | 2.4967 | 2.5194 | 3.0752 | 1.7763 | 1.7742 | 4.1206 | 4.3336 | 3.1237 | H14 | 2.7876 | 2.1437 | 2.7721 | 3.4678 | 1.1006 | 2.8437 | 3.8052 | 3.0717 | 3.7324 | 2.5248 | 4.2919 | 3.0940 | 4.1206 | 1.7652 | 1.7826 | H15 | 2.6798 | 2.1537 | 3.4819 | 4.1110 | 1.0981 | 2.6151 | 3.7575 | 2.5343 | 4.2833 | 3.7318 | 5.1452 | 3.8287 | 4.3336 | 1.7652 | 1.7862 | H16 | 3.4354 | 2.1612 | 2.8365 | 2.8326 | 1.0980 | 3.8528 | 4.3392 | 2.4928 | 3.8559 | 3.1524 | 3.8332 | 2.2389 | 3.1237 | 1.7826 | 1.7862 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.993 | C1 | C2 | C5 | 111.839 | |
C1 | C2 | H8 | 104.580 | C2 | C1 | O6 | 125.102 | |
C2 | C1 | H7 | 114.061 | C2 | C3 | C4 | 113.106 | |
C2 | C3 | H9 | 108.963 | C2 | C3 | H10 | 108.287 | |
C2 | C5 | H14 | 110.062 | C2 | C5 | H15 | 111.013 | |
C2 | C5 | H16 | 111.614 | C3 | C2 | C5 | 114.064 | |
C3 | C2 | H8 | 106.529 | C3 | C4 | H11 | 111.632 | |
C3 | C4 | H12 | 111.548 | C3 | C4 | H13 | 110.915 | |
C4 | C3 | H9 | 109.983 | C4 | C3 | H10 | 110.151 | |
C5 | C2 | H8 | 110.280 | O6 | C1 | H7 | 120.833 | |
H9 | C3 | H10 | 106.094 | H11 | C4 | H12 | 107.379 | |
H11 | C4 | H13 | 107.713 | H12 | C4 | H13 | 107.447 | |
H14 | C5 | H15 | 106.805 | H14 | C5 | H16 | 108.341 | |
H15 | C5 | H16 | 108.850 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.053 | |||
2 | C | -0.084 | |||
3 | C | -0.215 | |||
4 | C | -0.354 | |||
5 | C | -0.355 | |||
6 | O | -0.195 | |||
7 | H | 0.056 | |||
8 | H | 0.133 | |||
9 | H | 0.113 | |||
10 | H | 0.124 | |||
11 | H | 0.126 | |||
12 | H | 0.120 | |||
13 | H | 0.114 | |||
14 | H | 0.122 | |||
15 | H | 0.130 | |||
16 | H | 0.115 |
x | y | z | Total | |
---|---|---|---|---|
2.639 | -0.405 | 0.708 | 2.762 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.272 | -0.232 | 0.225 |
y | -0.232 | 9.806 | -0.238 |
z | 0.225 | -0.238 | 8.159 |
<r2> | 199.751 |
---|---|
(<r2>)1/2 | 14.133 |