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 | -345.526061 |
Energy at 298.15K | -345.534528 |
HF Energy | -345.526061 |
Nuclear repulsion energy | 297.650724 |
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 | 3171 | 3049 | 5.00 | |||
2 | A | 3114 | 2994 | 2.90 | |||
3 | A | 3090 | 2971 | 1.58 | |||
4 | A | 3048 | 2931 | 0.40 | |||
5 | A | 1828 | 1758 | 21.21 | |||
6 | A | 1470 | 1413 | 11.04 | |||
7 | A | 1464 | 1407 | 15.23 | |||
8 | A | 1450 | 1394 | 6.64 | |||
9 | A | 1383 | 1330 | 7.18 | |||
10 | A | 1278 | 1229 | 19.50 | |||
11 | A | 1141 | 1097 | 1.14 | |||
12 | A | 1077 | 1035 | 0.77 | |||
13 | A | 940 | 904 | 0.77 | |||
14 | A | 799 | 768 | 0.11 | |||
15 | A | 630 | 605 | 1.56 | |||
16 | A | 492 | 473 | 6.21 | |||
17 | A | 321 | 309 | 0.90 | |||
18 | A | 168 | 162 | 0.00 | |||
19 | A | 143 | 137 | 0.91 | |||
20 | A | 59 | 57 | 8.44 | |||
21 | B | 3171 | 3049 | 5.95 | |||
22 | B | 3162 | 3040 | 4.05 | |||
23 | B | 3114 | 2994 | 0.01 | |||
24 | B | 3048 | 2931 | 1.28 | |||
25 | B | 1798 | 1729 | 389.82 | |||
26 | B | 1464 | 1407 | 0.49 | |||
27 | B | 1455 | 1399 | 27.62 | |||
28 | B | 1380 | 1327 | 104.67 | |||
29 | B | 1250 | 1202 | 151.06 | |||
30 | B | 1196 | 1150 | 136.11 | |||
31 | B | 1059 | 1018 | 5.01 | |||
32 | B | 991 | 953 | 1.32 | |||
33 | B | 900 | 865 | 20.24 | |||
34 | B | 820 | 788 | 10.29 | |||
35 | B | 550 | 529 | 26.99 | |||
36 | B | 502 | 483 | 1.42 | |||
37 | B | 408 | 393 | 2.55 | |||
38 | B | 168 | 162 | 0.11 | |||
39 | B | 51 | 49 | 12.30 |
A | B | C |
---|---|---|
0.13915 | 0.06585 | 0.05186 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.000 |
C2 | 0.000 | 1.230 | 0.100 |
C3 | 0.000 | -1.230 | 0.100 |
C4 | -1.347 | 1.747 | -0.306 |
C5 | 1.347 | -1.747 | -0.306 |
O6 | 1.037 | 1.716 | -0.277 |
O7 | -1.037 | -1.716 | -0.277 |
H8 | -0.899 | -0.031 | 1.616 |
H9 | 0.899 | 0.031 | 1.616 |
H10 | -1.245 | 2.518 | -1.065 |
H11 | -1.966 | 0.923 | -0.670 |
H12 | -1.855 | 2.158 | 0.571 |
H13 | 1.245 | -2.518 | -1.065 |
H14 | 1.966 | -0.923 | -0.670 |
H15 | 1.855 | -2.158 | 0.571 |
C1 | C2 | C3 | C4 | C5 | O6 | O7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5241 | 1.5241 | 2.5635 | 2.5635 | 2.3777 | 2.3777 | 1.0893 | 1.0893 | 3.4870 | 2.7400 | 2.8775 | 3.4870 | 2.7400 | 2.8775 | C2 | 1.5241 | 2.4597 | 1.4987 | 3.2921 | 1.2059 | 3.1461 | 2.1665 | 2.1307 | 2.1373 | 2.1339 | 2.1265 | 4.1179 | 3.0154 | 3.8905 | C3 | 1.5241 | 2.4597 | 3.2921 | 1.4987 | 3.1461 | 1.2059 | 2.1307 | 2.1665 | 4.1179 | 3.0154 | 3.8905 | 2.1373 | 2.1339 | 2.1265 | C4 | 2.5635 | 1.4987 | 3.2921 | 4.4110 | 2.3840 | 3.4769 | 2.6560 | 3.4171 | 1.0876 | 1.0930 | 1.0937 | 5.0479 | 4.2700 | 5.1246 | C5 | 2.5635 | 3.2921 | 1.4987 | 4.4110 | 3.4769 | 2.3840 | 3.4171 | 2.6560 | 5.0479 | 4.2700 | 5.1246 | 1.0876 | 1.0930 | 1.0937 | O6 | 2.3777 | 1.2059 | 3.1461 | 2.3840 | 3.4769 | 4.0105 | 3.2221 | 2.5379 | 2.5434 | 3.1309 | 3.0454 | 4.3125 | 2.8254 | 4.0492 | O7 | 2.3777 | 3.1461 | 1.2059 | 3.4769 | 2.3840 | 4.0105 | 2.5379 | 3.2221 | 4.3125 | 2.8254 | 4.0492 | 2.5434 | 3.1309 | 3.0454 | H8 | 1.0893 | 2.1665 | 2.1307 | 2.6560 | 3.4171 | 3.2221 | 2.5379 | 1.7981 | 3.7159 | 2.6969 | 2.6071 | 4.2387 | 3.7715 | 3.6322 | H9 | 1.0893 | 2.1307 | 2.1665 | 3.4171 | 2.6560 | 2.5379 | 3.2221 | 1.7981 | 4.2387 | 3.7715 | 3.6322 | 3.7159 | 2.6969 | 2.6071 | H10 | 3.4870 | 2.1373 | 4.1179 | 1.0876 | 5.0479 | 2.5434 | 4.3125 | 3.7159 | 4.2387 | 1.7954 | 1.7833 | 5.6182 | 4.7229 | 5.8436 | H11 | 2.7400 | 2.1339 | 3.0154 | 1.0930 | 4.2700 | 3.1309 | 2.8254 | 2.6969 | 3.7715 | 1.7954 | 1.7542 | 4.7229 | 4.3438 | 5.0623 | H12 | 2.8775 | 2.1265 | 3.8905 | 1.0937 | 5.1246 | 3.0454 | 4.0492 | 2.6071 | 3.6322 | 1.7833 | 1.7542 | 5.8436 | 5.0623 | 5.6904 | H13 | 3.4870 | 4.1179 | 2.1373 | 5.0479 | 1.0876 | 4.3125 | 2.5434 | 4.2387 | 3.7159 | 5.6182 | 4.7229 | 5.8436 | 1.7954 | 1.7833 | H14 | 2.7400 | 3.0154 | 2.1339 | 4.2700 | 1.0930 | 2.8254 | 3.1309 | 3.7715 | 2.6969 | 4.7229 | 4.3438 | 5.0623 | 1.7954 | 1.7542 | H15 | 2.8775 | 3.8905 | 2.1265 | 5.1246 | 1.0937 | 4.0492 | 3.0454 | 3.6322 | 2.6071 | 5.8436 | 5.0623 | 5.6904 | 1.7833 | 1.7542 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 116.001 | C1 | C2 | O6 | 120.696 | |
C1 | C3 | C5 | 116.001 | C1 | C3 | O7 | 120.696 | |
C2 | C1 | C3 | 107.596 | C2 | C1 | H8 | 110.893 | |
C2 | C1 | H9 | 108.078 | C2 | C4 | H10 | 110.459 | |
C2 | C4 | H11 | 109.855 | C2 | C4 | H12 | 109.233 | |
C3 | C1 | H8 | 108.078 | C3 | C1 | H9 | 110.893 | |
C3 | C5 | H13 | 110.459 | C3 | C5 | H14 | 109.855 | |
C3 | C5 | H15 | 109.233 | C4 | C2 | O6 | 123.274 | |
C5 | C3 | O7 | 123.274 | H8 | C1 | H9 | 111.251 | |
H10 | C4 | H11 | 110.846 | H10 | C4 | H12 | 109.681 | |
H11 | C4 | H12 | 106.682 | H13 | C5 | H14 | 110.846 | |
H13 | C5 | H15 | 109.681 | H14 | C5 | H15 | 106.682 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.078 | |||
2 | C | 0.584 | |||
3 | C | 0.584 | |||
4 | C | -0.696 | |||
5 | C | -0.696 | |||
6 | O | -0.787 | |||
7 | O | -0.787 | |||
8 | H | 0.191 | |||
9 | H | 0.191 | |||
10 | H | 0.239 | |||
11 | H | 0.258 | |||
12 | H | 0.249 | |||
13 | H | 0.239 | |||
14 | H | 0.258 | |||
15 | H | 0.249 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.562 | 1.562 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.758 | -0.328 | 0.000 |
y | -0.328 | 10.959 | 0.000 |
z | 0.000 | 0.000 | 8.326 |
<r2> | 228.525 |
---|---|
(<r2>)1/2 | 15.117 |