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 | -233.252182 |
Energy at 298.15K | |
HF Energy | -233.165080 |
Nuclear repulsion energy | 187.929844 |
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' | 3152 | 3152 | 27.86 | |||
2 | A' | 3131 | 3131 | 33.67 | |||
3 | A' | 3065 | 3065 | 25.42 | |||
4 | A' | 3048 | 3048 | 29.91 | |||
5 | A' | 2999 | 2999 | 80.74 | |||
6 | A' | 2973 | 2973 | 44.25 | |||
7 | A' | 1511 | 1511 | 4.38 | |||
8 | A' | 1496 | 1496 | 3.35 | |||
9 | A' | 1488 | 1488 | 5.89 | |||
10 | A' | 1481 | 1481 | 2.12 | |||
11 | A' | 1461 | 1461 | 0.07 | |||
12 | A' | 1416 | 1416 | 15.67 | |||
13 | A' | 1403 | 1403 | 1.65 | |||
14 | A' | 1324 | 1324 | 3.49 | |||
15 | A' | 1223 | 1223 | 26.06 | |||
16 | A' | 1157 | 1157 | 124.08 | |||
17 | A' | 1122 | 1122 | 42.16 | |||
18 | A' | 1066 | 1066 | 2.57 | |||
19 | A' | 976 | 976 | 22.57 | |||
20 | A' | 908 | 908 | 6.33 | |||
21 | A' | 438 | 438 | 0.58 | |||
22 | A' | 410 | 410 | 3.18 | |||
23 | A' | 194 | 194 | 1.34 | |||
24 | A" | 3126 | 3126 | 63.74 | |||
25 | A" | 3103 | 3103 | 0.62 | |||
26 | A" | 3053 | 3053 | 55.77 | |||
27 | A" | 3008 | 3008 | 55.44 | |||
28 | A" | 1488 | 1488 | 6.31 | |||
29 | A" | 1475 | 1475 | 7.02 | |||
30 | A" | 1310 | 1310 | 0.25 | |||
31 | A" | 1262 | 1262 | 1.40 | |||
32 | A" | 1189 | 1189 | 5.13 | |||
33 | A" | 1161 | 1161 | 0.50 | |||
34 | A" | 897 | 897 | 1.15 | |||
35 | A" | 761 | 761 | 1.10 | |||
36 | A" | 238 | 238 | 1.17 | |||
37 | A" | 226 | 226 | 2.26 | |||
38 | A" | 107 | 107 | 1.36 | |||
39 | A" | 105 | 105 | 1.88 |
A | B | C |
---|---|---|
0.66023 | 0.07026 | 0.06672 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.337 | 0.632 | 0.000 |
O2 | -1.274 | -0.306 | 0.000 |
C3 | 0.000 | 0.327 | 0.000 |
C4 | 1.085 | -0.739 | 0.000 |
C5 | 2.489 | -0.128 | 0.000 |
H6 | -3.273 | 0.064 | 0.000 |
H7 | -2.302 | 1.276 | 0.897 |
H8 | -2.302 | 1.276 | -0.897 |
H9 | 0.095 | 0.976 | 0.892 |
H10 | 0.095 | 0.976 | -0.892 |
H11 | 0.947 | -1.378 | -0.884 |
H12 | 0.947 | -1.378 | 0.884 |
H13 | 2.652 | 0.499 | 0.889 |
H14 | 2.652 | 0.499 | -0.889 |
H15 | 3.258 | -0.912 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4176 | 2.3565 | 3.6856 | 4.8854 | 1.0956 | 1.1043 | 1.1043 | 2.6126 | 2.6126 | 3.9506 | 3.9506 | 5.0691 | 5.0691 | 5.8038 | O2 | 1.4176 | 1.4227 | 2.3981 | 3.7676 | 2.0330 | 2.0888 | 2.0888 | 2.0768 | 2.0768 | 2.6202 | 2.6202 | 4.1055 | 4.1055 | 4.5725 | C3 | 2.3565 | 1.4227 | 1.5203 | 2.5305 | 3.2837 | 2.6464 | 2.6464 | 1.1072 | 1.1072 | 2.1413 | 2.1413 | 2.8025 | 2.8025 | 3.4856 | C4 | 3.6856 | 2.3981 | 1.5203 | 1.5315 | 4.4311 | 4.0410 | 4.0410 | 2.1711 | 2.1711 | 1.0994 | 1.0994 | 2.1860 | 2.1860 | 2.1803 | C5 | 4.8854 | 3.7676 | 2.5305 | 1.5315 | 5.7656 | 5.0725 | 5.0725 | 2.7834 | 2.7834 | 2.1726 | 2.1726 | 1.0998 | 1.0998 | 1.0980 | H6 | 1.0956 | 2.0330 | 3.2837 | 4.4311 | 5.7656 | 1.7934 | 1.7934 | 3.6015 | 3.6015 | 4.5469 | 4.5469 | 6.0075 | 6.0075 | 6.6037 | H7 | 1.1043 | 2.0888 | 2.6464 | 4.0410 | 5.0725 | 1.7934 | 1.7933 | 2.4154 | 3.0056 | 4.5575 | 4.1954 | 5.0147 | 5.3230 | 6.0418 | H8 | 1.1043 | 2.0888 | 2.6464 | 4.0410 | 5.0725 | 1.7934 | 1.7933 | 3.0056 | 2.4154 | 4.1954 | 4.5575 | 5.3230 | 5.0147 | 6.0418 | H9 | 2.6126 | 2.0768 | 1.1072 | 2.1711 | 2.7834 | 3.6015 | 2.4154 | 3.0056 | 1.7842 | 3.0692 | 2.5034 | 2.6015 | 3.1525 | 3.7901 | H10 | 2.6126 | 2.0768 | 1.1072 | 2.1711 | 2.7834 | 3.6015 | 3.0056 | 2.4154 | 1.7842 | 2.5034 | 3.0692 | 3.1525 | 2.6015 | 3.7901 | H11 | 3.9506 | 2.6202 | 2.1413 | 1.0994 | 2.1726 | 4.5469 | 4.5575 | 4.1954 | 3.0692 | 2.5034 | 1.7674 | 3.0937 | 2.5358 | 2.5173 | H12 | 3.9506 | 2.6202 | 2.1413 | 1.0994 | 2.1726 | 4.5469 | 4.1954 | 4.5575 | 2.5034 | 3.0692 | 1.7674 | 2.5358 | 3.0937 | 2.5173 | H13 | 5.0691 | 4.1055 | 2.8025 | 2.1860 | 1.0998 | 6.0075 | 5.0147 | 5.3230 | 2.6015 | 3.1525 | 3.0937 | 2.5358 | 1.7770 | 1.7742 | H14 | 5.0691 | 4.1055 | 2.8025 | 2.1860 | 1.0998 | 6.0075 | 5.3230 | 5.0147 | 3.1525 | 2.6015 | 2.5358 | 3.0937 | 1.7770 | 1.7742 | H15 | 5.8038 | 4.5725 | 3.4856 | 2.1803 | 1.0980 | 6.6037 | 6.0418 | 6.0418 | 3.7901 | 3.7901 | 2.5173 | 2.5173 | 1.7742 | 1.7742 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 112.127 | O2 | C1 | H6 | 107.296 | |
O2 | C1 | H7 | 111.241 | O2 | C1 | H8 | 111.241 | |
O2 | C3 | C4 | 109.099 | O2 | C3 | H9 | 109.723 | |
O2 | C3 | H10 | 109.723 | C3 | C4 | C5 | 112.031 | |
C3 | C4 | H11 | 108.578 | C3 | C4 | H12 | 108.578 | |
C4 | C3 | H9 | 110.458 | C4 | C3 | H10 | 110.458 | |
C4 | C5 | H13 | 111.302 | C4 | C5 | H14 | 111.302 | |
C4 | C5 | H15 | 110.954 | C5 | C4 | H11 | 110.260 | |
C5 | C4 | H12 | 110.260 | H6 | C1 | H7 | 109.223 | |
H6 | C1 | H8 | 109.223 | H7 | C1 | H8 | 108.578 | |
H9 | C3 | H10 | 107.362 | H11 | C4 | H12 | 106.980 | |
H13 | C5 | H14 | 107.786 | H13 | C5 | H15 | 107.661 | |
H14 | C5 | H15 | 107.661 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.959 | |||
2 | O | -0.593 | |||
3 | C | 0.946 | |||
4 | C | 0.673 | |||
5 | C | 0.647 | |||
6 | H | -0.383 | |||
7 | H | -0.158 | |||
8 | H | -0.158 | |||
9 | H | -0.366 | |||
10 | H | -0.366 | |||
11 | H | -0.297 | |||
12 | H | -0.297 | |||
13 | H | -0.196 | |||
14 | H | -0.196 | |||
15 | H | -0.214 |
x | y | z | Total | |
---|---|---|---|---|
0.282 | 1.100 | 0.000 | 1.135 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.443 | -0.426 | 0.000 |
y | -0.426 | 8.223 | 0.000 |
z | 0.000 | 0.000 | 7.690 |
<r2> | 182.490 |
---|---|
(<r2>)1/2 | 13.509 |