Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -270.437134 |
Energy at 298.15K | -270.446792 |
HF Energy | -270.089050 |
Nuclear repulsion energy | 235.828915 |
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 | 3131 | 3004 | 5.50 | |||
2 | A | 3117 | 2991 | 21.96 | |||
3 | A | 3057 | 2933 | 23.96 | |||
4 | A | 3051 | 2927 | 0.79 | |||
5 | A | 1800 | 1727 | 209.44 | |||
6 | A | 1522 | 1460 | 1.39 | |||
7 | A | 1464 | 1405 | 0.00 | |||
8 | A | 1351 | 1296 | 0.20 | |||
9 | A | 1316 | 1263 | 1.57 | |||
10 | A | 1232 | 1182 | 0.10 | |||
11 | A | 1182 | 1134 | 0.41 | |||
12 | A | 1043 | 1000 | 0.62 | |||
13 | A | 970 | 931 | 0.12 | |||
14 | A | 906 | 869 | 0.40 | |||
15 | A | 820 | 787 | 1.66 | |||
16 | A | 714 | 685 | 1.39 | |||
17 | A | 568 | 545 | 4.87 | |||
18 | A | 239 | 229 | 0.11 | |||
19 | B | 3132 | 3004 | 23.29 | |||
20 | B | 3122 | 2995 | 29.39 | |||
21 | B | 3063 | 2939 | 38.85 | |||
22 | B | 3051 | 2927 | 5.98 | |||
23 | B | 1510 | 1448 | 4.54 | |||
24 | B | 1464 | 1404 | 18.71 | |||
25 | B | 1353 | 1298 | 2.55 | |||
26 | B | 1309 | 1255 | 5.78 | |||
27 | B | 1263 | 1212 | 2.25 | |||
28 | B | 1174 | 1127 | 6.97 | |||
29 | B | 1163 | 1116 | 64.55 | |||
30 | B | 977 | 938 | 10.08 | |||
31 | B | 930 | 893 | 0.52 | |||
32 | B | 852 | 817 | 10.03 | |||
33 | B | 587 | 563 | 2.29 | |||
34 | B | 473 | 454 | 5.01 | |||
35 | B | 452 | 434 | 3.32 | |||
36 | B | 100 | 96 | 4.65 |
A | B | C |
---|---|---|
0.22221 | 0.11197 | 0.08049 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.129 |
C2 | 0.000 | 0.000 | 0.922 |
C3 | 0.000 | 1.238 | 0.028 |
C4 | 0.000 | -1.238 | 0.028 |
C5 | 0.307 | 0.706 | -1.374 |
C6 | -0.307 | -0.706 | -1.374 |
H7 | -1.005 | 1.665 | 0.074 |
H8 | 1.005 | -1.665 | 0.074 |
H9 | 0.689 | 1.989 | 0.407 |
H10 | -0.689 | -1.989 | 0.407 |
H11 | -0.088 | 1.336 | -2.168 |
H12 | 0.088 | -1.336 | -2.168 |
H13 | 1.386 | 0.637 | -1.517 |
H14 | -1.386 | -0.637 | -1.517 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2078 | 2.4390 | 2.4390 | 3.5874 | 3.5874 | 2.8299 | 2.8299 | 2.7195 | 2.7195 | 4.5017 | 4.5017 | 3.9531 | 3.9531 | C2 | 1.2078 | 1.5267 | 1.5267 | 2.4217 | 2.4217 | 2.1217 | 2.1217 | 2.1667 | 2.1667 | 3.3678 | 3.3678 | 2.8769 | 2.8769 | C3 | 2.4390 | 1.5267 | 2.4756 | 1.5306 | 2.4167 | 1.0932 | 3.0724 | 1.0873 | 3.3211 | 2.2004 | 3.3848 | 2.1612 | 2.7972 | C4 | 2.4390 | 1.5267 | 2.4756 | 2.4167 | 1.5306 | 3.0724 | 1.0932 | 3.3211 | 1.0873 | 3.3848 | 2.2004 | 2.7972 | 2.1612 | C5 | 3.5874 | 2.4217 | 1.5306 | 2.4167 | 1.5402 | 2.1765 | 2.8653 | 2.2282 | 3.3807 | 1.0875 | 2.2023 | 1.0913 | 2.1659 | C6 | 3.5874 | 2.4217 | 2.4167 | 1.5306 | 1.5402 | 2.8653 | 2.1765 | 3.3807 | 2.2282 | 2.2023 | 1.0875 | 2.1659 | 1.0913 | H7 | 2.8299 | 2.1217 | 1.0932 | 3.0724 | 2.1765 | 2.8653 | 3.8900 | 1.7564 | 3.6828 | 2.4450 | 3.9027 | 3.0510 | 2.8244 | H8 | 2.8299 | 2.1217 | 3.0724 | 1.0932 | 2.8653 | 2.1765 | 3.8900 | 3.6828 | 1.7564 | 3.9027 | 2.4450 | 2.8244 | 3.0510 | H9 | 2.7195 | 2.1667 | 1.0873 | 3.3211 | 2.2282 | 3.3807 | 1.7564 | 3.6828 | 4.2094 | 2.7684 | 4.2486 | 2.4533 | 3.8606 | H10 | 2.7195 | 2.1667 | 3.3211 | 1.0873 | 3.3807 | 2.2282 | 3.6828 | 1.7564 | 4.2094 | 4.2486 | 2.7684 | 3.8606 | 2.4533 | H11 | 4.5017 | 3.3678 | 2.2004 | 3.3848 | 1.0875 | 2.2023 | 2.4450 | 3.9027 | 2.7684 | 4.2486 | 2.6779 | 1.7568 | 2.4499 | H12 | 4.5017 | 3.3678 | 3.3848 | 2.2004 | 2.2023 | 1.0875 | 3.9027 | 2.4450 | 4.2486 | 2.7684 | 2.6779 | 2.4499 | 1.7568 | H13 | 3.9531 | 2.8769 | 2.1612 | 2.7972 | 1.0913 | 2.1659 | 3.0510 | 2.8244 | 2.4533 | 3.8606 | 1.7568 | 2.4499 | 3.0512 | H14 | 3.9531 | 2.8769 | 2.7972 | 2.1612 | 2.1659 | 1.0913 | 2.8244 | 3.0510 | 3.8606 | 2.4533 | 2.4499 | 1.7568 | 3.0512 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 125.832 | O1 | C2 | C4 | 125.832 | |
C2 | C3 | C5 | 104.767 | C2 | C3 | H7 | 106.994 | |
C2 | C3 | H9 | 110.843 | C2 | C4 | C6 | 104.767 | |
C2 | C4 | H8 | 106.994 | C2 | C4 | H10 | 110.843 | |
C3 | C2 | C4 | 108.337 | C3 | C5 | C6 | 103.811 | |
C3 | C5 | H11 | 113.288 | C3 | C5 | H13 | 109.898 | |
C4 | C6 | C5 | 103.811 | C4 | C6 | H12 | 113.288 | |
C4 | C6 | H14 | 109.898 | C5 | C3 | H7 | 111.005 | |
C5 | C3 | H9 | 115.632 | C5 | C6 | H12 | 112.744 | |
C5 | C6 | H14 | 109.597 | C6 | C4 | H8 | 111.005 | |
C6 | C4 | H10 | 115.632 | C6 | C5 | H11 | 112.744 | |
C6 | C5 | H13 | 109.597 | H7 | C3 | H9 | 107.314 | |
H8 | C4 | H10 | 107.314 | H11 | C5 | H13 | 107.467 | |
H12 | C6 | H14 | 107.467 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.257 | |||
2 | C | 0.190 | |||
3 | C | -0.225 | |||
4 | C | -0.225 | |||
5 | C | -0.208 | |||
6 | C | -0.208 | |||
7 | H | 0.120 | |||
8 | H | 0.120 | |||
9 | H | 0.127 | |||
10 | H | 0.127 | |||
11 | H | 0.115 | |||
12 | H | 0.115 | |||
13 | H | 0.104 | |||
14 | H | 0.104 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.003 | 3.003 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.088 | 0.094 | 0.000 |
y | 0.094 | 8.809 | 0.000 |
z | 0.000 | 0.000 | 9.454 |
<r2> | 152.699 |
---|---|
(<r2>)1/2 | 12.357 |