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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -269.859309 |
Energy at 298.15K | -269.871287 |
Nuclear repulsion energy | 256.267319 |
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' | 3302 | 2981 | 103.20 | |||
2 | A' | 3258 | 2942 | 47.65 | |||
3 | A' | 3254 | 2938 | 14.33 | |||
4 | A' | 3246 | 2930 | 0.25 | |||
5 | A' | 3183 | 2874 | 30.61 | |||
6 | A' | 3177 | 2869 | 30.57 | |||
7 | A' | 1694 | 1529 | 0.79 | |||
8 | A' | 1658 | 1497 | 5.74 | |||
9 | A' | 1645 | 1485 | 4.85 | |||
10 | A' | 1588 | 1434 | 4.20 | |||
11 | A' | 1570 | 1417 | 10.24 | |||
12 | A' | 1502 | 1356 | 0.01 | |||
13 | A' | 1423 | 1285 | 0.69 | |||
14 | A' | 1386 | 1251 | 6.19 | |||
15 | A' | 1244 | 1123 | 1.71 | |||
16 | A' | 1098 | 991 | 0.84 | |||
17 | A' | 1078 | 973 | 2.38 | |||
18 | A' | 1028 | 928 | 14.84 | |||
19 | A' | 1009 | 911 | 0.29 | |||
20 | A' | 905 | 817 | 25.06 | |||
21 | A' | 687 | 620 | 0.46 | |||
22 | A' | 445 | 402 | 0.22 | |||
23 | A' | 375 | 338 | 0.19 | |||
24 | A' | 42 | 38 | 11.99 | |||
25 | A" | 3297 | 2976 | 0.00 | |||
26 | A" | 3252 | 2936 | 81.78 | |||
27 | A" | 3244 | 2929 | 0.00 | |||
28 | A" | 3235 | 2921 | 84.83 | |||
29 | A" | 1678 | 1515 | 3.57 | |||
30 | A" | 1661 | 1499 | 8.57 | |||
31 | A" | 1646 | 1486 | 0.00 | |||
32 | A" | 1433 | 1294 | 5.10 | |||
33 | A" | 1353 | 1222 | 1.29 | |||
34 | A" | 1240 | 1119 | 0.00 | |||
35 | A" | 1174 | 1060 | 0.00 | |||
36 | A" | 1075 | 970 | 82.89 | |||
37 | A" | 1039 | 938 | 0.00 | |||
38 | A" | 951 | 858 | 3.44 | |||
39 | A" | 431 | 389 | 1.63 | |||
40 | A" | 342 | 309 | 0.00 | |||
41 | A" | 278 | 251 | 0.17 | |||
42 | A" | 241 | 217 | 0.00 |
A | B | C |
---|---|---|
0.17125 | 0.10458 | 0.09492 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.261 | 1.255 | 0.000 |
H2 | -1.293 | 1.894 | 0.877 |
H3 | -1.293 | 1.894 | -0.877 |
H4 | -2.155 | 0.641 | 0.000 |
C5 | 1.261 | 1.256 | 0.000 |
H6 | 2.155 | 0.644 | 0.000 |
H7 | 1.292 | 1.895 | -0.877 |
H8 | 1.292 | 1.895 | 0.877 |
C9 | 0.000 | 0.395 | 0.000 |
C10 | 0.000 | -0.747 | 1.054 |
C11 | 0.000 | -0.747 | -1.054 |
H12 | 0.885 | -0.818 | 1.669 |
H13 | 0.885 | -0.818 | -1.669 |
H14 | -0.884 | -0.818 | 1.670 |
H15 | -0.884 | -0.818 | -1.670 |
O16 | 0.000 | -1.758 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0853 | 1.0853 | 1.0842 | 2.5221 | 3.4710 | 2.7743 | 2.7743 | 1.5268 | 2.5904 | 2.5904 | 3.4193 | 3.4193 | 2.6888 | 2.6888 | 3.2666 | H2 | 1.0853 | 1.7535 | 1.7553 | 2.7742 | 3.7713 | 3.1233 | 2.5846 | 2.1651 | 2.9456 | 3.5178 | 3.5674 | 4.3106 | 2.8551 | 3.7428 | 3.9723 | H3 | 1.0853 | 1.7535 | 1.7553 | 2.7742 | 3.7713 | 2.5846 | 3.1233 | 2.1651 | 3.5178 | 2.9456 | 4.3106 | 3.5674 | 3.7428 | 2.8551 | 3.9723 | H4 | 1.0842 | 1.7553 | 1.7553 | 3.4710 | 4.3107 | 3.7713 | 3.7713 | 2.1696 | 2.7724 | 2.7724 | 3.7632 | 3.7632 | 2.5567 | 2.5567 | 3.2257 | C5 | 2.5221 | 2.7742 | 2.7742 | 3.4710 | 1.0842 | 1.0853 | 1.0853 | 1.5268 | 2.5906 | 2.5906 | 2.6889 | 2.6889 | 3.4191 | 3.4191 | 3.2674 | H6 | 3.4710 | 3.7713 | 3.7713 | 4.3107 | 1.0842 | 1.7553 | 1.7553 | 2.1696 | 2.7727 | 2.7727 | 2.5566 | 2.5566 | 3.7632 | 3.7632 | 3.2271 | H7 | 2.7743 | 3.1233 | 2.5846 | 3.7713 | 1.0853 | 1.7553 | 1.7535 | 2.1652 | 3.5179 | 2.9458 | 3.7429 | 2.8556 | 4.3105 | 3.5670 | 3.9730 | H8 | 2.7743 | 2.5846 | 3.1233 | 3.7713 | 1.0853 | 1.7553 | 1.7535 | 2.1652 | 2.9458 | 3.5179 | 2.8556 | 3.7429 | 3.5670 | 4.3105 | 3.9730 | C9 | 1.5268 | 2.1651 | 2.1651 | 2.1696 | 1.5268 | 2.1696 | 2.1652 | 2.1652 | 1.5539 | 1.5539 | 2.2452 | 2.2452 | 2.2453 | 2.2453 | 2.1531 | C10 | 2.5904 | 2.9456 | 3.5178 | 2.7724 | 2.5906 | 2.7727 | 3.5179 | 2.9458 | 1.5539 | 2.1089 | 1.0797 | 2.8647 | 1.0797 | 2.8653 | 1.4613 | C11 | 2.5904 | 3.5178 | 2.9456 | 2.7724 | 2.5906 | 2.7727 | 2.9458 | 3.5179 | 1.5539 | 2.1089 | 2.8647 | 1.0797 | 2.8653 | 1.0797 | 1.4613 | H12 | 3.4193 | 3.5674 | 4.3106 | 3.7632 | 2.6889 | 2.5566 | 3.7429 | 2.8556 | 2.2452 | 1.0797 | 2.8647 | 3.3387 | 1.7688 | 3.7789 | 2.1104 | H13 | 3.4193 | 4.3106 | 3.5674 | 3.7632 | 2.6889 | 2.5566 | 2.8556 | 3.7429 | 2.2452 | 2.8647 | 1.0797 | 3.3387 | 3.7789 | 1.7688 | 2.1104 | H14 | 2.6888 | 2.8551 | 3.7428 | 2.5567 | 3.4191 | 3.7632 | 4.3105 | 3.5670 | 2.2453 | 1.0797 | 2.8653 | 1.7688 | 3.7789 | 3.3401 | 2.1105 | H15 | 2.6888 | 3.7428 | 2.8551 | 2.5567 | 3.4191 | 3.7632 | 3.5670 | 4.3105 | 2.2453 | 2.8653 | 1.0797 | 3.7789 | 1.7688 | 3.3401 | 2.1105 | O16 | 3.2666 | 3.9723 | 3.9723 | 3.2257 | 3.2674 | 3.2271 | 3.9730 | 3.9730 | 2.1531 | 1.4613 | 1.4613 | 2.1104 | 2.1104 | 2.1105 | 2.1105 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 111.366 | C1 | C9 | C10 | 114.458 | |
C1 | C9 | C11 | 114.458 | H2 | C1 | H3 | 107.768 | |
H2 | C1 | H4 | 108.006 | H2 | C1 | C9 | 110.835 | |
H3 | C1 | H4 | 108.006 | H3 | C1 | C9 | 110.835 | |
H4 | C1 | C9 | 111.254 | C5 | C9 | C10 | 114.468 | |
C5 | C9 | C11 | 114.468 | H6 | C5 | H7 | 108.004 | |
H6 | C5 | H8 | 108.004 | H6 | C5 | C9 | 111.255 | |
H7 | C5 | H8 | 107.767 | H7 | C5 | C9 | 110.836 | |
H8 | C5 | C9 | 110.836 | C9 | C10 | H12 | 115.800 | |
C9 | C10 | H14 | 115.807 | C9 | C10 | O16 | 91.081 | |
C9 | C11 | H13 | 115.800 | C9 | C11 | H15 | 115.807 | |
C9 | C11 | O16 | 91.081 | C10 | C9 | C11 | 85.465 | |
C10 | O16 | C11 | 92.372 | H12 | C10 | H14 | 109.991 | |
H12 | C10 | O16 | 111.427 | H13 | C11 | H15 | 109.991 | |
H13 | C11 | O16 | 111.427 | H14 | C10 | O16 | 111.429 | |
H15 | C11 | O16 | 111.429 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.433 | -0.267 | ||
2 | H | 0.157 | 0.066 | ||
3 | H | 0.157 | 0.066 | ||
4 | H | 0.163 | 0.080 | ||
5 | C | -0.433 | -0.268 | ||
6 | H | 0.163 | 0.081 | ||
7 | H | 0.157 | 0.066 | ||
8 | H | 0.157 | 0.066 | ||
9 | C | -0.218 | 0.050 | ||
10 | C | 0.087 | 0.441 | ||
11 | C | 0.087 | 0.441 | ||
12 | H | 0.165 | -0.036 | ||
13 | H | 0.165 | -0.036 | ||
14 | H | 0.165 | -0.036 | ||
15 | H | 0.165 | -0.036 | ||
16 | O | -0.700 | -0.681 |
x | y | z | Total | |
---|---|---|---|---|
0.001 | 2.959 | 0.000 | 2.959 | |
CHELPG | 0.000 | 2.937 | 0.000 | 2.937 |
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.303 | 0.000 | 0.000 |
y | 0.000 | 7.377 | 0.000 |
z | 0.000 | 0.000 | 7.952 |
<r2> | 159.891 |
---|---|
(<r2>)1/2 | 12.645 |