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 | -234.577627 |
Energy at 298.15K | -234.587100 |
HF Energy | -234.577627 |
Nuclear repulsion energy | 210.847574 |
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' | 3486 | 3335 | 65.04 | |||
2 | A' | 3128 | 2992 | 38.96 | |||
3 | A' | 3051 | 2919 | 63.70 | |||
4 | A' | 3047 | 2914 | 22.47 | |||
5 | A' | 3042 | 2910 | 1.35 | |||
6 | A' | 3033 | 2901 | 20.66 | |||
7 | A' | 2252 | 2154 | 7.34 | |||
8 | A' | 1514 | 1448 | 8.63 | |||
9 | A' | 1503 | 1437 | 2.06 | |||
10 | A' | 1494 | 1429 | 0.48 | |||
11 | A' | 1479 | 1415 | 2.13 | |||
12 | A' | 1424 | 1362 | 4.09 | |||
13 | A' | 1412 | 1350 | 1.36 | |||
14 | A' | 1364 | 1305 | 2.09 | |||
15 | A' | 1280 | 1224 | 1.83 | |||
16 | A' | 1136 | 1086 | 3.57 | |||
17 | A' | 1080 | 1033 | 0.17 | |||
18 | A' | 1043 | 997 | 1.22 | |||
19 | A' | 960 | 918 | 0.11 | |||
20 | A' | 918 | 878 | 3.09 | |||
21 | A' | 718 | 687 | 43.73 | |||
22 | A' | 527 | 504 | 9.22 | |||
23 | A' | 390 | 373 | 0.09 | |||
24 | A' | 280 | 268 | 1.51 | |||
25 | A' | 124 | 119 | 0.05 | |||
26 | A" | 3119 | 2984 | 67.36 | |||
27 | A" | 3101 | 2966 | 31.95 | |||
28 | A" | 3077 | 2943 | 0.11 | |||
29 | A" | 3063 | 2930 | 5.84 | |||
30 | A" | 1502 | 1437 | 9.09 | |||
31 | A" | 1335 | 1277 | 0.06 | |||
32 | A" | 1322 | 1264 | 0.58 | |||
33 | A" | 1245 | 1191 | 0.07 | |||
34 | A" | 1137 | 1088 | 0.15 | |||
35 | A" | 941 | 900 | 0.32 | |||
36 | A" | 800 | 765 | 0.40 | |||
37 | A" | 740 | 708 | 3.35 | |||
38 | A" | 678 | 649 | 45.06 | |||
39 | A" | 351 | 335 | 9.24 | |||
40 | A" | 233 | 223 | 0.03 | |||
41 | A" | 112 | 108 | 0.00 | |||
42 | A" | 69 | 66 | 0.00 |
A | B | C |
---|---|---|
0.49592 | 0.04424 | 0.04187 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.283 | 2.607 | 0.000 |
H2 | 2.275 | 3.066 | 0.000 |
H3 | 0.747 | 2.968 | 0.883 |
H4 | 0.747 | 2.968 | -0.883 |
C5 | 1.372 | 1.084 | 0.000 |
H6 | 1.937 | 0.749 | 0.878 |
H7 | 1.937 | 0.749 | -0.878 |
C8 | 0.000 | 0.413 | 0.000 |
H9 | -0.571 | 0.735 | 0.876 |
H10 | -0.571 | 0.735 | -0.876 |
C11 | 0.096 | -1.120 | 0.000 |
H12 | 0.659 | -1.455 | 0.877 |
H13 | 0.659 | -1.455 | -0.877 |
C14 | -2.299 | -2.270 | 0.000 |
H15 | -3.265 | -2.713 | 0.000 |
C16 | -1.210 | -1.772 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0926 | 1.0943 | 1.0943 | 1.5265 | 2.1574 | 2.1574 | 2.5418 | 2.7769 | 2.7769 | 3.9119 | 4.2024 | 4.2024 | 6.0511 | 6.9996 | 5.0397 | H2 | 1.0926 | 1.7673 | 1.7673 | 2.1783 | 2.5010 | 2.5010 | 3.4945 | 3.7815 | 3.7815 | 4.7192 | 4.8803 | 4.8803 | 7.0276 | 8.0056 | 5.9628 | H3 | 1.0943 | 1.7673 | 1.7666 | 2.1731 | 2.5185 | 3.0732 | 2.8046 | 2.5929 | 3.1336 | 4.2328 | 4.4236 | 4.7611 | 6.1230 | 7.0110 | 5.2041 | H4 | 1.0943 | 1.7673 | 1.7666 | 2.1731 | 3.0732 | 2.5185 | 2.8046 | 3.1336 | 2.5929 | 4.2328 | 4.7611 | 4.4236 | 6.1230 | 7.0110 | 5.2041 | C5 | 1.5265 | 2.1783 | 2.1731 | 2.1731 | 1.0966 | 1.0966 | 1.5270 | 2.1599 | 2.1599 | 2.5464 | 2.7786 | 2.7786 | 4.9718 | 5.9932 | 3.8502 | H6 | 2.1574 | 2.5010 | 2.5185 | 3.0732 | 1.0966 | 1.7559 | 2.1533 | 2.5085 | 3.0611 | 2.7666 | 2.5474 | 3.0935 | 5.2751 | 6.3105 | 4.1272 | H7 | 2.1574 | 2.5010 | 3.0732 | 2.5185 | 1.0966 | 1.7559 | 2.1533 | 3.0611 | 2.5085 | 2.7666 | 3.0935 | 2.5474 | 5.2751 | 6.3105 | 4.1272 | C8 | 2.5418 | 3.4945 | 2.8046 | 2.8046 | 1.5270 | 2.1533 | 2.1533 | 1.0945 | 1.0945 | 1.5361 | 2.1662 | 2.1662 | 3.5331 | 4.5206 | 2.4983 | H9 | 2.7769 | 3.7815 | 2.5929 | 3.1336 | 2.1599 | 2.5085 | 3.0611 | 1.0945 | 1.7526 | 2.1574 | 2.5117 | 3.0632 | 3.5752 | 4.4628 | 2.7321 | H10 | 2.7769 | 3.7815 | 3.1336 | 2.5929 | 2.1599 | 3.0611 | 2.5085 | 1.0945 | 1.7526 | 2.1574 | 3.0632 | 2.5117 | 3.5752 | 4.4628 | 2.7321 | C11 | 3.9119 | 4.7192 | 4.2328 | 4.2328 | 2.5464 | 2.7666 | 2.7666 | 1.5361 | 2.1574 | 2.1574 | 1.0948 | 1.0948 | 2.6563 | 3.7195 | 1.4599 | H12 | 4.2024 | 4.8803 | 4.4236 | 4.7611 | 2.7786 | 2.5474 | 3.0935 | 2.1662 | 2.5117 | 3.0632 | 1.0948 | 1.7543 | 3.1909 | 4.2134 | 2.0890 | H13 | 4.2024 | 4.8803 | 4.7611 | 4.4236 | 2.7786 | 3.0935 | 2.5474 | 2.1662 | 3.0632 | 2.5117 | 1.0948 | 1.7543 | 3.1909 | 4.2134 | 2.0890 | C14 | 6.0511 | 7.0276 | 6.1230 | 6.1230 | 4.9718 | 5.2751 | 5.2751 | 3.5331 | 3.5752 | 3.5752 | 2.6563 | 3.1909 | 3.1909 | 1.0633 | 1.1968 | H15 | 6.9996 | 8.0056 | 7.0110 | 7.0110 | 5.9932 | 6.3105 | 6.3105 | 4.5206 | 4.4628 | 4.4628 | 3.7195 | 4.2134 | 4.2134 | 1.0633 | 2.2602 | C16 | 5.0397 | 5.9628 | 5.2041 | 5.2041 | 3.8502 | 4.1272 | 4.1272 | 2.4983 | 2.7321 | 2.7321 | 1.4599 | 2.0890 | 2.0890 | 1.1968 | 2.2602 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.569 | C1 | C5 | H7 | 109.569 | |
C1 | C5 | C8 | 112.696 | H2 | C1 | H3 | 107.830 | |
H2 | C1 | H4 | 107.830 | H2 | C1 | C5 | 111.469 | |
H3 | C1 | H4 | 107.649 | H3 | C1 | C5 | 110.949 | |
H4 | C1 | C5 | 110.949 | C5 | C8 | H9 | 109.861 | |
C5 | C8 | H10 | 109.861 | C5 | C8 | C11 | 112.472 | |
H6 | C5 | H7 | 106.376 | H6 | C5 | C8 | 109.215 | |
H7 | C5 | C8 | 109.215 | C8 | C11 | H12 | 109.706 | |
C8 | C11 | H13 | 109.706 | C8 | C11 | C16 | 112.976 | |
H9 | C8 | H10 | 106.386 | H9 | C8 | C11 | 109.036 | |
H10 | C8 | C11 | 109.036 | C11 | C16 | C14 | 178.005 | |
H12 | C11 | H13 | 106.487 | H12 | C11 | C16 | 108.877 | |
H13 | C11 | C16 | 108.877 | H15 | C14 | C16 | 179.913 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.316 | |||
2 | H | 0.120 | |||
3 | H | 0.115 | |||
4 | H | 0.115 | |||
5 | C | -0.255 | |||
6 | H | 0.116 | |||
7 | H | 0.116 | |||
8 | C | -0.233 | |||
9 | H | 0.130 | |||
10 | H | 0.130 | |||
11 | C | -0.247 | |||
12 | H | 0.148 | |||
13 | H | 0.148 | |||
14 | C | -0.188 | |||
15 | H | 0.114 | |||
16 | C | -0.014 |
x | y | z | Total | |
---|---|---|---|---|
0.706 | 0.539 | 0.000 | 0.888 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.223 | 2.457 | 0.000 |
y | 2.457 | 10.171 | 0.000 |
z | 0.000 | 0.000 | 7.381 |
<r2> | 264.961 |
---|---|
(<r2>)1/2 | 16.278 |