Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -272.935166 |
Energy at 298.15K | -272.948566 |
Nuclear repulsion energy | 256.542021 |
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' | 3906 | 3718 | 32.49 | |||
2 | A' | 3140 | 2989 | 46.42 | |||
3 | A' | 3138 | 2986 | 77.01 | |||
4 | A' | 3067 | 2920 | 29.87 | |||
5 | A' | 3060 | 2912 | 35.80 | |||
6 | A' | 3048 | 2901 | 12.25 | |||
7 | A' | 3023 | 2877 | 45.31 | |||
8 | A' | 1535 | 1461 | 1.49 | |||
9 | A' | 1519 | 1446 | 12.31 | |||
10 | A' | 1518 | 1444 | 13.57 | |||
11 | A' | 1498 | 1426 | 2.83 | |||
12 | A' | 1463 | 1392 | 3.52 | |||
13 | A' | 1428 | 1360 | 6.70 | |||
14 | A' | 1378 | 1311 | 1.17 | |||
15 | A' | 1349 | 1284 | 24.25 | |||
16 | A' | 1246 | 1186 | 27.63 | |||
17 | A' | 1214 | 1156 | 5.50 | |||
18 | A' | 1132 | 1077 | 0.42 | |||
19 | A' | 1089 | 1036 | 111.99 | |||
20 | A' | 1012 | 964 | 4.37 | |||
21 | A' | 969 | 922 | 10.53 | |||
22 | A' | 813 | 774 | 5.36 | |||
23 | A' | 560 | 533 | 1.51 | |||
24 | A' | 405 | 385 | 7.09 | |||
25 | A' | 328 | 312 | 5.67 | |||
26 | A' | 259 | 246 | 0.06 | |||
27 | A' | 209 | 199 | 2.43 | |||
28 | A" | 3139 | 2987 | 20.99 | |||
29 | A" | 3133 | 2982 | 1.78 | |||
30 | A" | 3114 | 2964 | 42.55 | |||
31 | A" | 3062 | 2914 | 64.97 | |||
32 | A" | 3054 | 2907 | 7.64 | |||
33 | A" | 1505 | 1433 | 1.61 | |||
34 | A" | 1494 | 1422 | 0.74 | |||
35 | A" | 1411 | 1343 | 12.89 | |||
36 | A" | 1373 | 1307 | 0.29 | |||
37 | A" | 1327 | 1263 | 0.24 | |||
38 | A" | 1257 | 1196 | 0.01 | |||
39 | A" | 1185 | 1128 | 4.42 | |||
40 | A" | 1016 | 967 | 0.24 | |||
41 | A" | 971 | 924 | 0.00 | |||
42 | A" | 931 | 886 | 0.79 | |||
43 | A" | 797 | 758 | 0.08 | |||
44 | A" | 371 | 353 | 0.01 | |||
45 | A" | 281 | 267 | 127.73 | |||
46 | A" | 243 | 231 | 1.76 | |||
47 | A" | 104 | 99 | 0.01 | |||
48 | A" | 69 | 65 | 11.83 |
A | B | C |
---|---|---|
0.20146 | 0.06220 | 0.05575 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 1.234 | -0.344 | 2.167 |
H2 | 1.234 | -0.344 | -2.167 |
H3 | 0.494 | -1.695 | -1.298 |
H4 | 0.494 | -1.695 | 1.298 |
H5 | 2.245 | -1.503 | -1.295 |
H6 | 2.245 | -1.503 | 1.295 |
H7 | 0.046 | 1.501 | 0.878 |
H8 | 0.046 | 1.501 | -0.878 |
H9 | -1.471 | -0.468 | -0.888 |
H10 | -1.471 | -0.468 | 0.888 |
C11 | 1.300 | -0.954 | -1.261 |
C12 | 1.300 | -0.954 | 1.261 |
C13 | 0.000 | 0.846 | 0.000 |
C14 | -1.358 | 0.169 | 0.000 |
H15 | -3.214 | 0.793 | 0.000 |
O16 | -2.342 | 1.195 | 0.000 |
H17 | 2.098 | 0.566 | 0.000 |
C18 | 1.218 | -0.091 | 0.000 |
H1 | H2 | H3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | C11 | C12 | C13 | C14 | H15 | O16 | H17 | C18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 4.3345 | 3.7915 | 1.7683 | 3.7886 | 1.7680 | 2.5458 | 3.7535 | 4.0828 | 2.9955 | 3.4823 | 1.0944 | 2.7635 | 3.4180 | 5.0772 | 4.4558 | 2.5041 | 2.1821 | H2 | 4.3345 | 1.7683 | 3.7915 | 1.7680 | 3.7886 | 3.7535 | 2.5458 | 2.9955 | 4.0828 | 1.0944 | 3.4823 | 2.7635 | 3.4180 | 5.0772 | 4.4558 | 2.5041 | 2.1821 | H3 | 3.7915 | 1.7683 | 2.5951 | 1.7615 | 3.1345 | 3.8917 | 3.2543 | 2.3531 | 3.1851 | 1.0948 | 2.7824 | 2.8952 | 2.9309 | 4.6502 | 4.2519 | 3.0600 | 2.1861 | H4 | 1.7683 | 3.7915 | 2.5951 | 3.1345 | 1.7615 | 3.2543 | 3.8917 | 3.1851 | 2.3531 | 2.7824 | 1.0948 | 2.8952 | 2.9309 | 4.6502 | 4.2519 | 3.0600 | 2.1861 | H5 | 3.7886 | 1.7680 | 1.7615 | 3.1345 | 2.5903 | 4.3109 | 3.7466 | 3.8797 | 4.4330 | 1.0942 | 2.7800 | 3.4981 | 4.1787 | 6.0626 | 5.4772 | 2.4455 | 2.1745 | H6 | 1.7680 | 3.7886 | 3.1345 | 1.7615 | 2.5903 | 3.7466 | 4.3109 | 4.4330 | 3.8797 | 2.7800 | 1.0942 | 3.4981 | 4.1787 | 6.0626 | 5.4772 | 2.4455 | 2.1745 | H7 | 2.5458 | 3.7535 | 3.8917 | 3.2543 | 4.3109 | 3.7466 | 1.7551 | 3.0491 | 2.4861 | 3.4887 | 2.7831 | 1.0962 | 2.1255 | 3.4495 | 2.5620 | 2.4194 | 2.1626 | H8 | 3.7535 | 2.5458 | 3.2543 | 3.8917 | 3.7466 | 4.3109 | 1.7551 | 2.4861 | 3.0491 | 2.7831 | 3.4887 | 1.0962 | 2.1255 | 3.4495 | 2.5620 | 2.4194 | 2.1626 | H9 | 4.0828 | 2.9955 | 2.3531 | 3.1851 | 3.8797 | 4.4330 | 3.0491 | 2.4861 | 1.7756 | 2.8380 | 3.5399 | 2.1632 | 1.0985 | 2.3270 | 2.0766 | 3.8203 | 2.8568 | H10 | 2.9955 | 4.0828 | 3.1851 | 2.3531 | 4.4330 | 3.8797 | 2.4861 | 3.0491 | 1.7756 | 3.5399 | 2.8380 | 2.1632 | 1.0985 | 2.3270 | 2.0766 | 3.8203 | 2.8568 | C11 | 3.4823 | 1.0944 | 1.0948 | 2.7824 | 1.0942 | 2.7800 | 3.4887 | 2.7831 | 2.8380 | 3.5399 | 2.5214 | 2.5529 | 3.1490 | 5.0014 | 4.4121 | 2.1297 | 1.5300 | C12 | 1.0944 | 3.4823 | 2.7824 | 1.0948 | 2.7800 | 1.0942 | 2.7831 | 3.4887 | 3.5399 | 2.8380 | 2.5214 | 2.5529 | 3.1490 | 5.0014 | 4.4121 | 2.1297 | 1.5300 | C13 | 2.7635 | 2.7635 | 2.8952 | 2.8952 | 3.4981 | 3.4981 | 1.0962 | 1.0962 | 2.1632 | 2.1632 | 2.5529 | 2.5529 | 1.5178 | 3.2144 | 2.3675 | 2.1161 | 1.5361 | C14 | 3.4180 | 3.4180 | 2.9309 | 2.9309 | 4.1787 | 4.1787 | 2.1255 | 2.1255 | 1.0985 | 1.0985 | 3.1490 | 3.1490 | 1.5178 | 1.9576 | 1.4212 | 3.4787 | 2.5891 | H15 | 5.0772 | 5.0772 | 4.6502 | 4.6502 | 6.0626 | 6.0626 | 3.4495 | 3.4495 | 2.3270 | 2.3270 | 5.0014 | 5.0014 | 3.2144 | 1.9576 | 0.9608 | 5.3164 | 4.5189 | O16 | 4.4558 | 4.4558 | 4.2519 | 4.2519 | 5.4772 | 5.4772 | 2.5620 | 2.5620 | 2.0766 | 2.0766 | 4.4121 | 4.4121 | 2.3675 | 1.4212 | 0.9608 | 4.4834 | 3.7844 | H17 | 2.5041 | 2.5041 | 3.0600 | 3.0600 | 2.4455 | 2.4455 | 2.4194 | 2.4194 | 3.8203 | 3.8203 | 2.1297 | 2.1297 | 2.1161 | 3.4787 | 5.3164 | 4.4834 | 1.0980 | C18 | 2.1821 | 2.1821 | 2.1861 | 2.1861 | 2.1745 | 2.1745 | 2.1626 | 2.1626 | 2.8568 | 2.8568 | 1.5300 | 1.5300 | 1.5361 | 2.5891 | 4.5189 | 3.7844 | 1.0980 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C12 | H4 | 107.759 | H1 | C12 | H6 | 107.767 | |
H1 | C12 | C18 | 111.416 | H2 | C11 | H3 | 107.759 | |
H2 | C11 | H5 | 107.767 | H2 | C11 | C18 | 111.416 | |
H3 | C11 | H5 | 107.162 | H3 | C11 | C18 | 111.714 | |
H4 | C12 | H6 | 107.162 | H4 | C12 | C18 | 111.714 | |
H5 | C11 | C18 | 110.822 | H6 | C12 | C18 | 110.822 | |
H7 | C13 | H8 | 106.362 | H7 | C13 | C14 | 107.708 | |
H7 | C13 | C18 | 109.343 | H8 | C13 | C14 | 107.708 | |
H8 | C13 | C18 | 109.343 | H9 | C14 | H10 | 107.837 | |
H9 | C14 | C13 | 110.525 | H9 | C14 | O16 | 110.346 | |
H10 | C14 | C13 | 110.525 | H10 | C14 | O16 | 110.346 | |
C11 | C18 | C12 | 110.967 | C11 | C18 | C13 | 112.735 | |
C11 | C18 | H17 | 107.122 | C12 | C18 | C13 | 112.735 | |
C12 | C18 | H17 | 107.122 | C13 | C14 | O16 | 107.279 | |
C13 | C18 | H17 | 105.695 | C14 | C13 | C18 | 115.948 | |
C14 | O16 | H15 | 109.005 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.165 | |||
2 | H | 0.165 | |||
3 | H | 0.158 | |||
4 | H | 0.158 | |||
5 | H | 0.165 | |||
6 | H | 0.165 | |||
7 | H | 0.174 | |||
8 | H | 0.174 | |||
9 | H | 0.139 | |||
10 | H | 0.139 | |||
11 | C | -0.615 | |||
12 | C | -0.615 | |||
13 | C | -0.347 | |||
14 | C | -0.155 | |||
15 | H | 0.352 | |||
16 | O | -0.528 | |||
17 | H | 0.161 | |||
18 | C | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
-0.102 | -1.607 | 0.000 | 1.610 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 223.353 |
---|---|
(<r2>)1/2 | 14.945 |