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 | -50.130856 |
Energy at 298.15K | -50.142342 |
Nuclear repulsion energy | 142.813718 |
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' | 3151 | 3016 | 45.88 | |||
2 | A' | 3148 | 3013 | 27.29 | |||
3 | A' | 3094 | 2962 | 95.20 | |||
4 | A' | 3064 | 2933 | 29.75 | |||
5 | A' | 3060 | 2929 | 25.41 | |||
6 | A' | 3041 | 2911 | 25.01 | |||
7 | A' | 1533 | 1467 | 2.17 | |||
8 | A' | 1498 | 1434 | 5.50 | |||
9 | A' | 1480 | 1416 | 3.59 | |||
10 | A' | 1413 | 1353 | 4.13 | |||
11 | A' | 1408 | 1347 | 8.47 | |||
12 | A' | 1396 | 1337 | 1.91 | |||
13 | A' | 1300 | 1244 | 0.33 | |||
14 | A' | 1275 | 1220 | 9.98 | |||
15 | A' | 1163 | 1113 | 0.99 | |||
16 | A' | 1042 | 997 | 11.11 | |||
17 | A' | 990 | 948 | 12.11 | |||
18 | A' | 946 | 906 | 4.96 | |||
19 | A' | 940 | 900 | 4.01 | |||
20 | A' | 846 | 810 | 8.46 | |||
21 | A' | 637 | 610 | 0.58 | |||
22 | A' | 382 | 365 | 0.08 | |||
23 | A' | 318 | 305 | 0.16 | |||
24 | A' | 69 | 66 | 6.94 | |||
25 | A" | 3144 | 3010 | 69.73 | |||
26 | A" | 3141 | 3007 | 1.51 | |||
27 | A" | 3092 | 2960 | 12.28 | |||
28 | A" | 3032 | 2902 | 153.99 | |||
29 | A" | 1512 | 1447 | 6.05 | |||
30 | A" | 1495 | 1431 | 7.11 | |||
31 | A" | 1479 | 1416 | 0.02 | |||
32 | A" | 1308 | 1252 | 1.91 | |||
33 | A" | 1221 | 1169 | 1.59 | |||
34 | A" | 1156 | 1106 | 0.09 | |||
35 | A" | 1091 | 1044 | 83.55 | |||
36 | A" | 1047 | 1002 | 0.05 | |||
37 | A" | 928 | 888 | 0.36 | |||
38 | A" | 898 | 860 | 4.49 | |||
39 | A" | 371 | 355 | 0.47 | |||
40 | A" | 300 | 287 | 0.17 | |||
41 | A" | 258 | 247 | 0.01 | |||
42 | A" | 217 | 207 | 0.02 |
A | B | C |
---|---|---|
0.17175 | 0.10462 | 0.09387 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.276 | 1.318 | 0.000 |
H2 | -1.279 | 1.971 | 0.890 |
H3 | -1.279 | 1.971 | -0.890 |
H4 | -2.213 | 0.738 | 0.000 |
C5 | 1.263 | 1.201 | 0.000 |
H6 | 2.137 | 0.529 | 0.000 |
H7 | 1.330 | 1.847 | -0.891 |
H8 | 1.330 | 1.847 | 0.891 |
C9 | -0.048 | 0.403 | 0.000 |
C10 | -0.048 | -0.761 | 1.030 |
C11 | -0.048 | -0.761 | -1.030 |
H12 | 0.760 | -0.758 | 1.783 |
H13 | 0.760 | -0.758 | -1.783 |
H14 | -1.017 | -0.919 | 1.540 |
H15 | -1.017 | -0.919 | -1.540 |
O16 | 0.178 | -1.743 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1033 | 1.1033 | 1.1019 | 2.5415 | 3.5025 | 2.8042 | 2.8042 | 1.5320 | 2.6256 | 2.6256 | 3.4112 | 3.4112 | 2.7283 | 2.7283 | 3.3893 | H2 | 1.1033 | 1.7795 | 1.7836 | 2.8016 | 3.8131 | 3.1617 | 2.6123 | 2.1836 | 3.0000 | 3.5590 | 3.5220 | 4.3302 | 2.9734 | 3.7844 | 4.0878 | H3 | 1.1033 | 1.7795 | 1.7836 | 2.8016 | 3.8131 | 2.6123 | 3.1617 | 2.1836 | 3.5590 | 3.0000 | 4.3302 | 3.5220 | 3.7844 | 2.9734 | 4.0878 | H4 | 1.1019 | 1.7836 | 1.7836 | 3.5062 | 4.3544 | 3.8176 | 3.8176 | 2.1908 | 2.8278 | 2.8278 | 3.7758 | 3.7758 | 2.5585 | 2.5585 | 3.4457 | C5 | 2.5415 | 2.8016 | 2.8016 | 3.5062 | 1.1018 | 1.1032 | 1.1032 | 1.5345 | 2.5744 | 2.5744 | 2.6959 | 2.6959 | 3.4734 | 3.4734 | 3.1378 | H6 | 3.5025 | 3.8131 | 3.8131 | 4.3544 | 1.1018 | 1.7839 | 1.7839 | 2.1881 | 2.7383 | 2.7383 | 2.5945 | 2.5945 | 3.7972 | 3.7972 | 3.0007 | H7 | 2.8042 | 3.1617 | 2.6123 | 3.8176 | 1.1032 | 1.7839 | 1.7826 | 2.1862 | 3.5205 | 2.9531 | 3.7768 | 2.8119 | 4.3673 | 3.6856 | 3.8751 | H8 | 2.8042 | 2.6123 | 3.1617 | 3.8176 | 1.1032 | 1.7839 | 1.7826 | 2.1862 | 2.9531 | 3.5205 | 2.8119 | 3.7768 | 3.6856 | 4.3673 | 3.8751 | C9 | 1.5320 | 2.1836 | 2.1836 | 2.1908 | 1.5345 | 2.1881 | 2.1862 | 2.1862 | 1.5541 | 1.5541 | 2.2758 | 2.2758 | 2.2491 | 2.2491 | 2.1579 | C10 | 2.6256 | 3.0000 | 3.5590 | 2.8278 | 2.5744 | 2.7383 | 3.5205 | 2.9531 | 1.5541 | 2.0603 | 1.1046 | 2.9272 | 1.1070 | 2.7515 | 1.4412 | C11 | 2.6256 | 3.5590 | 3.0000 | 2.8278 | 2.5744 | 2.7383 | 2.9531 | 3.5205 | 1.5541 | 2.0603 | 2.9272 | 1.1046 | 2.7515 | 1.1070 | 1.4412 | H12 | 3.4112 | 3.5220 | 4.3302 | 3.7758 | 2.6959 | 2.5945 | 3.7768 | 2.8119 | 2.2758 | 1.1046 | 2.9272 | 3.5665 | 1.8017 | 3.7723 | 2.1193 | H13 | 3.4112 | 4.3302 | 3.5220 | 3.7758 | 2.6959 | 2.5945 | 2.8119 | 3.7768 | 2.2758 | 2.9272 | 1.1046 | 3.5665 | 3.7723 | 1.8017 | 2.1193 | H14 | 2.7283 | 2.9734 | 3.7844 | 2.5585 | 3.4734 | 3.7972 | 4.3673 | 3.6856 | 2.2491 | 1.1070 | 2.7515 | 1.8017 | 3.7723 | 3.0798 | 2.1165 | H15 | 2.7283 | 3.7844 | 2.9734 | 2.5585 | 3.4734 | 3.7972 | 3.6856 | 4.3673 | 2.2491 | 2.7515 | 1.1070 | 3.7723 | 1.8017 | 3.0798 | 2.1165 | O16 | 3.3893 | 4.0878 | 4.0878 | 3.4457 | 3.1378 | 3.0007 | 3.8751 | 3.8751 | 2.1579 | 1.4412 | 1.4412 | 2.1193 | 2.1193 | 2.1165 | 2.1165 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 111.951 | C1 | C9 | C10 | 116.590 | |
C1 | C9 | C11 | 116.590 | H2 | C1 | H3 | 107.501 | |
H2 | C1 | H4 | 107.963 | H2 | C1 | C9 | 110.866 | |
H3 | C1 | H4 | 107.963 | H3 | C1 | C9 | 110.866 | |
H4 | C1 | C9 | 111.523 | C5 | C9 | C10 | 112.918 | |
C5 | C9 | C11 | 112.918 | H6 | C5 | H7 | 107.999 | |
H6 | C5 | H8 | 107.999 | H6 | C5 | C9 | 111.132 | |
H7 | C5 | H8 | 107.786 | H7 | C5 | C9 | 110.895 | |
H8 | C5 | C9 | 110.895 | C9 | C10 | H12 | 116.722 | |
C9 | C10 | H14 | 114.329 | C9 | C10 | O16 | 92.098 | |
C9 | C11 | H13 | 116.722 | C9 | C11 | H15 | 114.329 | |
C9 | C11 | O16 | 92.098 | C10 | C9 | C11 | 83.033 | |
C10 | O16 | C11 | 91.251 | H12 | C10 | H14 | 109.111 | |
H12 | C10 | O16 | 112.025 | H13 | C11 | H15 | 109.111 | |
H13 | C11 | O16 | 112.025 | H14 | C10 | O16 | 111.650 | |
H15 | C11 | O16 | 111.650 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.432 | |||
2 | H | 0.144 | |||
3 | H | 0.144 | |||
4 | H | 0.172 | |||
5 | C | -0.514 | |||
6 | H | 0.184 | |||
7 | H | 0.149 | |||
8 | H | 0.149 | |||
9 | C | 0.387 | |||
10 | C | -0.418 | |||
11 | C | -0.418 | |||
12 | H | 0.169 | |||
13 | H | 0.169 | |||
14 | H | 0.150 | |||
15 | H | 0.150 | |||
16 | O | -0.183 |
x | y | z | Total | |
---|---|---|---|---|
-0.385 | 2.181 | 0.000 | 2.215 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.676 | -0.023 | 0.000 |
y | -0.023 | 7.934 | 0.000 |
z | 0.000 | 0.000 | 7.887 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |