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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -307.170146 |
Energy at 298.15K | -307.181630 |
Nuclear repulsion energy | 261.915257 |
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 | 3154 | 3034 | 14.11 | |||
2 | A | 3137 | 3018 | 26.94 | |||
3 | A | 3069 | 2952 | 14.47 | |||
4 | A | 3040 | 2925 | 105.57 | |||
5 | A | 2999 | 2885 | 52.37 | |||
6 | A | 2920 | 2809 | 60.64 | |||
7 | A | 1580 | 1520 | 2.44 | |||
8 | A | 1566 | 1507 | 5.15 | |||
9 | A | 1550 | 1491 | 15.18 | |||
10 | A | 1509 | 1451 | 1.25 | |||
11 | A | 1454 | 1399 | 22.20 | |||
12 | A | 1404 | 1350 | 30.91 | |||
13 | A | 1224 | 1177 | 5.20 | |||
14 | A | 1165 | 1121 | 5.12 | |||
15 | A | 1144 | 1100 | 26.31 | |||
16 | A | 1106 | 1064 | 22.14 | |||
17 | A | 1008 | 970 | 35.70 | |||
18 | A | 832 | 800 | 9.10 | |||
19 | A | 511 | 491 | 8.13 | |||
20 | A | 419 | 403 | 13.40 | |||
21 | A | 237 | 228 | 3.49 | |||
22 | A | 186 | 179 | 1.12 | |||
23 | A | 74 | 71 | 6.55 | |||
24 | A | 3137 | 3018 | 16.37 | |||
25 | A | 3126 | 3007 | 33.38 | |||
26 | A | 3039 | 2924 | 16.05 | |||
27 | A | 2997 | 2883 | 46.06 | |||
28 | A | 1580 | 1520 | 17.67 | |||
29 | A | 1554 | 1495 | 0.00 | |||
30 | A | 1551 | 1492 | 0.32 | |||
31 | A | 1513 | 1455 | 0.26 | |||
32 | A | 1390 | 1337 | 74.05 | |||
33 | A | 1183 | 1138 | 44.78 | |||
34 | A | 1163 | 1118 | 24.75 | |||
35 | A | 1153 | 1109 | 154.12 | |||
36 | A | 1045 | 1005 | 155.16 | |||
37 | A | 887 | 853 | 5.36 | |||
38 | A | 452 | 435 | 2.85 | |||
39 | A | 325 | 313 | 1.97 | |||
40 | A | 241 | 232 | 0.20 | |||
41 | A | 204 | 196 | 0.01 | |||
42 | A | 74 | 71 | 0.13 |
A | B | C |
---|---|---|
0.21660 | 0.07119 | 0.06011 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -0.466 | -0.538 | 1.134 |
O2 | -0.466 | -0.538 | -1.134 |
C3 | -0.466 | 0.258 | 2.353 |
C4 | -0.466 | 0.258 | -2.353 |
C5 | 0.086 | 0.162 | 0.000 |
C6 | 1.614 | 0.080 | 0.000 |
H7 | 0.548 | 0.477 | 2.718 |
H8 | 0.548 | 0.477 | -2.718 |
H9 | -0.988 | -0.344 | 3.099 |
H10 | -0.988 | -0.344 | -3.099 |
H11 | -1.000 | 1.211 | 2.218 |
H12 | -1.000 | 1.211 | -2.218 |
H13 | -0.246 | 1.218 | 0.000 |
H14 | 1.894 | -0.976 | 0.000 |
H15 | 2.032 | 0.566 | -0.887 |
H16 | 2.032 | 0.566 | 0.887 |
O1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 2.2681 | 1.4555 | 3.5763 | 1.4425 | 2.4484 | 2.1366 | 4.1102 | 2.0421 | 4.2692 | 2.1259 | 3.8187 | 2.1018 | 2.6545 | 3.3977 | 2.7421 | O2 | 2.2681 | 3.5763 | 1.4555 | 1.4425 | 2.4484 | 4.1102 | 2.1366 | 4.2692 | 2.0421 | 3.8187 | 2.1259 | 2.1018 | 2.6545 | 2.7421 | 3.3977 | C3 | 1.4555 | 3.5763 | 4.7051 | 2.4183 | 3.1452 | 1.0990 | 5.1753 | 1.0915 | 5.5091 | 1.1005 | 4.6997 | 2.5503 | 3.5532 | 4.1026 | 2.9123 | C4 | 3.5763 | 1.4555 | 4.7051 | 2.4183 | 3.1452 | 5.1753 | 1.0990 | 5.5091 | 1.0915 | 4.6997 | 1.1005 | 2.5503 | 3.5532 | 2.9123 | 4.1026 | C5 | 1.4425 | 1.4425 | 2.4183 | 2.4183 | 1.5303 | 2.7746 | 2.7746 | 3.3183 | 3.3183 | 2.6835 | 2.6835 | 1.1068 | 2.1362 | 2.1766 | 2.1766 | C6 | 2.4484 | 2.4484 | 3.1452 | 3.1452 | 1.5303 | 2.9466 | 2.9466 | 4.0686 | 4.0686 | 3.6104 | 3.6104 | 2.1808 | 1.0924 | 1.0944 | 1.0944 | H7 | 2.1366 | 4.1102 | 1.0990 | 5.1753 | 2.7746 | 2.9466 | 5.4357 | 1.7822 | 6.0714 | 1.7841 | 5.2250 | 2.9267 | 3.3631 | 3.9000 | 2.3587 | H8 | 4.1102 | 2.1366 | 5.1753 | 1.0990 | 2.7746 | 2.9466 | 5.4357 | 6.0714 | 1.7822 | 5.2250 | 1.7841 | 2.9267 | 3.3631 | 2.3587 | 3.9000 | H9 | 2.0421 | 4.2692 | 1.0915 | 5.5091 | 3.3183 | 4.0686 | 1.7822 | 6.0714 | 6.1972 | 1.7861 | 5.5395 | 3.5482 | 4.2788 | 5.0830 | 3.8522 | H10 | 4.2692 | 2.0421 | 5.5091 | 1.0915 | 3.3183 | 4.0686 | 6.0714 | 1.7822 | 6.1972 | 5.5395 | 1.7861 | 3.5482 | 4.2788 | 3.8522 | 5.0830 | H11 | 2.1259 | 3.8187 | 1.1005 | 4.6997 | 2.6835 | 3.6104 | 1.7841 | 5.2250 | 1.7861 | 5.5395 | 4.4368 | 2.3431 | 4.2519 | 4.3884 | 3.3740 | H12 | 3.8187 | 2.1259 | 4.6997 | 1.1005 | 2.6835 | 3.6104 | 5.2250 | 1.7841 | 5.5395 | 1.7861 | 4.4368 | 2.3431 | 4.2519 | 3.3740 | 4.3884 | H13 | 2.1018 | 2.1018 | 2.5503 | 2.5503 | 1.1068 | 2.1808 | 2.9267 | 2.9267 | 3.5482 | 3.5482 | 2.3431 | 2.3431 | 3.0648 | 2.5307 | 2.5307 | H14 | 2.6545 | 2.6545 | 3.5532 | 3.5532 | 2.1362 | 1.0924 | 3.3631 | 3.3631 | 4.2788 | 4.2788 | 4.2519 | 4.2519 | 3.0648 | 1.7840 | 1.7840 | H15 | 3.3977 | 2.7421 | 4.1026 | 2.9123 | 2.1766 | 1.0944 | 3.9000 | 2.3587 | 5.0830 | 3.8522 | 4.3884 | 3.3740 | 2.5307 | 1.7840 | 1.7746 | H16 | 2.7421 | 3.3977 | 2.9123 | 4.1026 | 2.1766 | 1.0944 | 2.3587 | 3.9000 | 3.8522 | 5.0830 | 3.3740 | 4.3884 | 2.5307 | 1.7840 | 1.7746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C3 | H7 | 112.782 | O1 | C3 | H9 | 105.708 | |
O1 | C3 | H11 | 111.799 | O1 | C5 | O2 | 103.656 | |
O1 | C5 | C6 | 110.857 | O1 | C5 | H13 | 110.371 | |
O2 | C4 | H8 | 112.782 | O2 | C4 | H10 | 105.708 | |
O2 | C4 | H12 | 111.799 | O2 | C5 | C6 | 110.857 | |
O2 | C5 | H13 | 110.371 | C3 | O1 | C5 | 113.120 | |
C4 | O2 | C5 | 113.120 | C5 | C6 | H14 | 107.906 | |
C5 | C6 | H15 | 110.954 | C5 | C6 | H16 | 110.954 | |
C6 | C5 | H13 | 110.544 | H7 | C3 | H9 | 108.894 | |
H7 | C3 | H11 | 108.415 | H8 | C4 | H10 | 108.894 | |
H8 | C4 | H12 | 108.415 | H9 | C3 | H11 | 109.141 | |
H10 | C4 | H12 | 109.141 | H14 | C6 | H15 | 109.330 | |
H14 | C6 | H16 | 109.330 | H15 | C6 | H16 | 108.343 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.482 | |||
2 | O | -0.482 | |||
3 | C | -0.325 | |||
4 | C | -0.325 | |||
5 | C | 0.316 | |||
6 | C | -0.586 | |||
7 | H | 0.178 | |||
8 | H | 0.178 | |||
9 | H | 0.213 | |||
10 | H | 0.213 | |||
11 | H | 0.176 | |||
12 | H | 0.176 | |||
13 | H | 0.153 | |||
14 | H | 0.222 | |||
15 | H | 0.186 | |||
16 | H | 0.186 |
x | y | z | Total | |
---|---|---|---|---|
0.985 | 2.640 | 0.000 | 2.818 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.494 | -0.068 | 0.000 |
y | -0.068 | 6.044 | 0.000 |
z | 0.000 | 0.000 | 9.111 |
<r2> | 205.611 |
---|---|
(<r2>)1/2 | 14.339 |