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 | -232.247253 |
Energy at 298.15K | -232.258739 |
HF Energy | -232.247253 |
Nuclear repulsion energy | 193.943046 |
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 | 4190 | 3798 | 46.61 | |||
2 | A | 3223 | 2921 | 87.69 | |||
3 | A | 3220 | 2918 | 79.27 | |||
4 | A | 3214 | 2914 | 32.53 | |||
5 | A | 3208 | 2907 | 48.76 | |||
6 | A | 3201 | 2902 | 14.98 | |||
7 | A | 3157 | 2861 | 53.40 | |||
8 | A | 3152 | 2857 | 6.48 | |||
9 | A | 3146 | 2851 | 33.24 | |||
10 | A | 3125 | 2833 | 37.52 | |||
11 | A | 1636 | 1483 | 7.61 | |||
12 | A | 1629 | 1476 | 4.86 | |||
13 | A | 1621 | 1469 | 5.49 | |||
14 | A | 1612 | 1461 | 3.54 | |||
15 | A | 1604 | 1454 | 0.66 | |||
16 | A | 1557 | 1411 | 27.21 | |||
17 | A | 1539 | 1395 | 1.42 | |||
18 | A | 1529 | 1386 | 10.21 | |||
19 | A | 1505 | 1364 | 8.35 | |||
20 | A | 1482 | 1343 | 9.56 | |||
21 | A | 1442 | 1307 | 1.05 | |||
22 | A | 1345 | 1219 | 17.78 | |||
23 | A | 1290 | 1169 | 0.57 | |||
24 | A | 1244 | 1127 | 4.06 | |||
25 | A | 1198 | 1085 | 68.91 | |||
26 | A | 1178 | 1068 | 82.99 | |||
27 | A | 1037 | 940 | 0.58 | |||
28 | A | 1016 | 921 | 6.80 | |||
29 | A | 998 | 905 | 0.26 | |||
30 | A | 972 | 881 | 5.39 | |||
31 | A | 863 | 782 | 5.40 | |||
32 | A | 523 | 474 | 5.68 | |||
33 | A | 446 | 404 | 0.48 | |||
34 | A | 380 | 345 | 2.17 | |||
35 | A | 290 | 263 | 88.32 | |||
36 | A | 282 | 255 | 0.55 | |||
37 | A | 253 | 229 | 47.26 | |||
38 | A | 229 | 208 | 4.29 | |||
39 | A | 128 | 116 | 4.30 |
A | B | C |
---|---|---|
0.25295 | 0.11781 | 0.08851 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.444 | 0.004 | -0.342 |
C2 | -0.789 | -0.677 | 0.245 |
C3 | 1.697 | -0.788 | 0.024 |
C4 | 0.565 | 1.460 | 0.106 |
O5 | -2.002 | -0.104 | -0.165 |
H6 | 0.332 | -0.011 | -1.422 |
H7 | 1.629 | -1.815 | -0.316 |
H8 | 2.579 | -0.349 | -0.427 |
H9 | 1.851 | -0.804 | 1.099 |
H10 | -0.286 | 2.050 | -0.213 |
H11 | 0.643 | 1.530 | 1.188 |
H12 | 1.450 | 1.921 | -0.316 |
H13 | -0.822 | -1.707 | -0.084 |
H14 | -0.722 | -0.688 | 1.332 |
H15 | -2.144 | 0.713 | 0.274 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5260 | 1.5270 | 1.5278 | 2.4546 | 1.0860 | 2.1713 | 2.1654 | 2.1693 | 2.1761 | 2.1696 | 2.1648 | 2.1439 | 2.1537 | 2.7533 | C2 | 1.5260 | 2.4990 | 2.5334 | 1.4025 | 2.1163 | 2.7312 | 3.4502 | 2.7778 | 2.8103 | 2.7946 | 3.4751 | 1.0819 | 1.0886 | 1.9415 | C3 | 1.5270 | 2.4990 | 2.5182 | 3.7668 | 2.1355 | 1.0843 | 1.0834 | 1.0857 | 3.4703 | 2.8001 | 2.7412 | 2.6842 | 2.7521 | 4.1322 | C4 | 1.5278 | 2.5334 | 2.5182 | 3.0174 | 2.1330 | 3.4693 | 2.7586 | 2.7859 | 1.0835 | 1.0865 | 1.0836 | 3.4623 | 2.7876 | 2.8151 | O5 | 2.4546 | 1.4025 | 3.7668 | 3.0174 | 2.6519 | 4.0170 | 4.5946 | 4.1147 | 2.7537 | 3.3898 | 4.0043 | 1.9920 | 2.0539 | 0.9378 | H6 | 1.0860 | 2.1163 | 2.1355 | 2.1330 | 2.6519 | 2.4827 | 2.4806 | 3.0479 | 2.4673 | 3.0460 | 2.4903 | 2.4490 | 3.0249 | 3.0865 | H7 | 2.1713 | 2.7312 | 1.0843 | 3.4693 | 4.0170 | 2.4827 | 1.7510 | 1.7534 | 4.3148 | 3.7982 | 3.7403 | 2.4648 | 3.0845 | 4.5804 | H8 | 2.1654 | 3.4502 | 1.0834 | 2.7586 | 4.5946 | 2.4806 | 1.7510 | 1.7508 | 3.7423 | 3.1442 | 2.5369 | 3.6784 | 3.7557 | 4.8914 | H9 | 2.1693 | 2.7778 | 1.0857 | 2.7859 | 4.1147 | 3.0479 | 1.7534 | 1.7508 | 3.7984 | 2.6295 | 3.0958 | 3.0599 | 2.5863 | 4.3525 | H10 | 2.1761 | 2.8103 | 3.4703 | 1.0835 | 2.7537 | 2.4673 | 4.3148 | 3.7423 | 3.7984 | 1.7586 | 1.7438 | 3.7969 | 3.1734 | 2.3400 | H11 | 2.1696 | 2.7946 | 2.8001 | 1.0865 | 3.3898 | 3.0460 | 3.7982 | 3.1442 | 2.6295 | 1.7586 | 1.7509 | 3.7739 | 2.6084 | 3.0446 | H12 | 2.1648 | 3.4751 | 2.7412 | 1.0836 | 4.0043 | 2.4903 | 3.7403 | 2.5369 | 3.0958 | 1.7438 | 1.7509 | 4.2867 | 3.7734 | 3.8371 | H13 | 2.1439 | 1.0819 | 2.6842 | 3.4623 | 1.9920 | 2.4490 | 2.4648 | 3.6784 | 3.0599 | 3.7969 | 3.7739 | 4.2867 | 1.7473 | 2.7807 | H14 | 2.1537 | 1.0886 | 2.7521 | 2.7876 | 2.0539 | 3.0249 | 3.0845 | 3.7557 | 2.5863 | 3.1734 | 2.6084 | 3.7734 | 1.7473 | 2.2596 | H15 | 2.7533 | 1.9415 | 4.1322 | 2.8151 | 0.9378 | 3.0865 | 4.5804 | 4.8914 | 4.3525 | 2.3400 | 3.0446 | 3.8371 | 2.7807 | 2.2596 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 113.822 | C1 | C2 | H13 | 109.410 | |
C1 | C2 | H14 | 109.783 | C1 | C3 | H7 | 111.380 | |
C1 | C3 | H8 | 110.953 | C1 | C3 | H9 | 111.133 | |
C1 | C4 | H10 | 111.755 | C1 | C4 | H11 | 111.046 | |
C1 | C4 | H12 | 110.840 | C2 | C1 | C3 | 109.873 | |
C2 | C1 | C4 | 112.108 | C2 | C1 | H6 | 107.024 | |
C2 | O5 | H15 | 110.538 | C3 | C1 | C4 | 111.043 | |
C3 | C1 | H6 | 108.438 | C4 | C1 | H6 | 108.191 | |
O5 | C2 | H13 | 105.886 | O5 | C2 | H14 | 110.440 | |
H7 | C3 | H8 | 107.760 | H7 | C3 | H9 | 107.812 | |
H8 | C3 | H9 | 107.635 | H10 | C4 | H11 | 108.278 | |
H10 | C4 | H12 | 107.162 | H11 | C4 | H12 | 107.575 | |
H13 | C2 | H14 | 107.227 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.116 | |||
2 | C | 0.137 | |||
3 | C | -0.215 | |||
4 | C | -0.229 | |||
5 | O | -0.429 | |||
6 | H | 0.001 | |||
7 | H | 0.061 | |||
8 | H | 0.061 | |||
9 | H | 0.049 | |||
10 | H | 0.055 | |||
11 | H | 0.053 | |||
12 | H | 0.061 | |||
13 | H | 0.045 | |||
14 | H | 0.033 | |||
15 | H | 0.201 |
x | y | z | Total | |
---|---|---|---|---|
1.196 | 0.733 | 0.888 | 1.661 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.970 | -0.177 | -0.003 |
y | -0.177 | 7.838 | 0.022 |
z | -0.003 | 0.022 | 6.890 |
<r2> | 144.531 |
---|---|
(<r2>)1/2 | 12.022 |