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 | -234.624868 |
Energy at 298.15K | -234.634649 |
Nuclear repulsion energy | 212.410165 |
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' | 3245 | 3116 | 18.70 | |||
2 | A' | 3167 | 3041 | 25.59 | |||
3 | A' | 3163 | 3037 | 5.10 | |||
4 | A' | 3147 | 3022 | 16.31 | |||
5 | A' | 3134 | 3010 | 18.28 | |||
6 | A' | 3122 | 2998 | 36.70 | |||
7 | A' | 3052 | 2931 | 20.66 | |||
8 | A' | 3007 | 2888 | 38.19 | |||
9 | A' | 1737 | 1668 | 19.57 | |||
10 | A' | 1689 | 1622 | 3.11 | |||
11 | A' | 1539 | 1478 | 4.24 | |||
12 | A' | 1505 | 1445 | 3.07 | |||
13 | A' | 1475 | 1417 | 1.42 | |||
14 | A' | 1441 | 1383 | 4.79 | |||
15 | A' | 1398 | 1343 | 20.22 | |||
16 | A' | 1354 | 1300 | 3.84 | |||
17 | A' | 1335 | 1282 | 0.75 | |||
18 | A' | 1306 | 1255 | 0.15 | |||
19 | A' | 1211 | 1163 | 4.57 | |||
20 | A' | 1101 | 1057 | 3.19 | |||
21 | A' | 1052 | 1010 | 3.04 | |||
22 | A' | 962 | 924 | 1.14 | |||
23 | A' | 895 | 859 | 2.18 | |||
24 | A' | 570 | 548 | 2.93 | |||
25 | A' | 470 | 451 | 0.38 | |||
26 | A' | 308 | 296 | 0.59 | |||
27 | A' | 150 | 144 | 0.69 | |||
28 | A" | 3118 | 2994 | 35.09 | |||
29 | A" | 3024 | 2904 | 23.31 | |||
30 | A" | 1529 | 1468 | 5.62 | |||
31 | A" | 1304 | 1252 | 0.10 | |||
32 | A" | 1115 | 1071 | 1.08 | |||
33 | A" | 1057 | 1015 | 31.15 | |||
34 | A" | 994 | 954 | 4.48 | |||
35 | A" | 918 | 882 | 36.85 | |||
36 | A" | 876 | 841 | 1.35 | |||
37 | A" | 773 | 743 | 6.61 | |||
38 | A" | 639 | 614 | 0.57 | |||
39 | A" | 306 | 294 | 1.54 | |||
40 | A" | 236 | 227 | 0.34 | |||
41 | A" | 161 | 154 | 0.73 | |||
42 | A" | 114 | 110 | 0.20 |
A | B | C |
---|---|---|
0.35293 | 0.05110 | 0.04539 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.066 | 3.978 | 0.000 |
H2 | 1.416 | 2.872 | 0.000 |
C3 | 0.333 | 2.968 | 0.000 |
H4 | -1.549 | 2.033 | 0.000 |
C5 | -0.468 | 1.892 | 0.000 |
H6 | 1.080 | 0.370 | 0.000 |
C7 | 0.000 | 0.512 | 0.000 |
H8 | -1.895 | -0.374 | 0.000 |
C9 | -0.818 | -0.554 | 0.000 |
H10 | -0.878 | -2.493 | 0.872 |
H11 | -0.878 | -2.493 | -0.872 |
C12 | -0.415 | -2.004 | 0.000 |
H13 | 1.281 | -3.362 | 0.000 |
H14 | 1.575 | -1.858 | -0.886 |
H15 | 1.575 | -1.858 | 0.886 |
C16 | 1.090 | -2.284 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8496 | 1.0858 | 2.4452 | 2.1242 | 3.7854 | 3.4662 | 4.7200 | 4.5935 | 6.5794 | 6.5794 | 5.9919 | 7.4626 | 6.1269 | 6.1269 | 6.3674 | H2 | 1.8496 | 1.0879 | 3.0818 | 2.1237 | 2.5244 | 2.7523 | 4.6367 | 4.0901 | 5.8997 | 5.8997 | 5.2086 | 6.2358 | 4.8152 | 4.8152 | 5.1662 | C3 | 1.0858 | 1.0879 | 2.1011 | 1.3410 | 2.7032 | 2.4782 | 4.0160 | 3.7049 | 5.6610 | 5.6610 | 5.0278 | 6.4008 | 5.0617 | 5.0617 | 5.3061 | H4 | 2.4452 | 3.0818 | 2.1011 | 1.0908 | 3.1112 | 2.1711 | 2.4318 | 2.6887 | 4.6582 | 4.6582 | 4.1938 | 6.0926 | 5.0687 | 5.0687 | 5.0599 | C5 | 2.1242 | 2.1237 | 1.3410 | 1.0908 | 2.1704 | 1.4567 | 2.6776 | 2.4707 | 4.4894 | 4.4894 | 3.8962 | 5.5372 | 4.3613 | 4.3613 | 4.4566 | H6 | 3.7854 | 2.5244 | 2.7032 | 3.1112 | 2.1704 | 1.0895 | 3.0665 | 2.1109 | 3.5764 | 3.5764 | 2.8056 | 3.7378 | 2.4486 | 2.4486 | 2.6540 | C7 | 3.4662 | 2.7523 | 2.4782 | 2.1711 | 1.4567 | 1.0895 | 2.0916 | 1.3435 | 3.2498 | 3.2498 | 2.5501 | 4.0805 | 2.9808 | 2.9808 | 3.0009 | H8 | 4.7200 | 4.6367 | 4.0160 | 2.4318 | 2.6776 | 3.0665 | 2.0916 | 1.0920 | 2.5070 | 2.5070 | 2.2019 | 4.3604 | 3.8768 | 3.8768 | 3.5435 | C9 | 4.5935 | 4.0901 | 3.7049 | 2.6887 | 2.4707 | 2.1109 | 1.3435 | 1.0920 | 2.1268 | 2.1268 | 1.5051 | 3.5056 | 2.8657 | 2.8657 | 2.5752 | H10 | 6.5794 | 5.8997 | 5.6610 | 4.6582 | 4.4894 | 3.5764 | 3.2498 | 2.5070 | 2.1268 | 1.7431 | 1.1014 | 2.4846 | 3.0835 | 2.5339 | 2.1622 | H11 | 6.5794 | 5.8997 | 5.6610 | 4.6582 | 4.4894 | 3.5764 | 3.2498 | 2.5070 | 2.1268 | 1.7431 | 1.1014 | 2.4846 | 2.5339 | 3.0835 | 2.1622 | C12 | 5.9919 | 5.2086 | 5.0278 | 4.1938 | 3.8962 | 2.8056 | 2.5501 | 2.2019 | 1.5051 | 1.1014 | 1.1014 | 2.1721 | 2.1830 | 2.1830 | 1.5304 | H13 | 7.4626 | 6.2358 | 6.4008 | 6.0926 | 5.5372 | 3.7378 | 4.0805 | 4.3604 | 3.5056 | 2.4846 | 2.4846 | 2.1721 | 1.7701 | 1.7701 | 1.0952 | H14 | 6.1269 | 4.8152 | 5.0617 | 5.0687 | 4.3613 | 2.4486 | 2.9808 | 3.8768 | 2.8657 | 3.0835 | 2.5339 | 2.1830 | 1.7701 | 1.7714 | 1.0959 | H15 | 6.1269 | 4.8152 | 5.0617 | 5.0687 | 4.3613 | 2.4486 | 2.9808 | 3.8768 | 2.8657 | 2.5339 | 3.0835 | 2.1830 | 1.7701 | 1.7714 | 1.0959 | C16 | 6.3674 | 5.1662 | 5.3061 | 5.0599 | 4.4566 | 2.6540 | 3.0009 | 3.5435 | 2.5752 | 2.1622 | 2.1622 | 1.5304 | 1.0952 | 1.0959 | 1.0959 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.616 | H1 | C3 | C5 | 121.804 | |
H2 | C3 | C5 | 121.580 | C3 | C5 | H4 | 119.177 | |
C3 | C5 | C7 | 124.646 | H4 | C5 | C7 | 116.177 | |
C5 | C7 | H6 | 116.208 | C5 | C7 | C9 | 123.792 | |
H6 | C7 | C9 | 120.001 | C7 | C9 | H8 | 117.994 | |
C7 | C9 | C12 | 126.978 | H8 | C9 | C12 | 115.028 | |
C9 | C12 | H10 | 108.369 | C9 | C12 | H11 | 108.369 | |
C9 | C12 | C16 | 116.068 | H10 | C12 | H11 | 104.613 | |
H10 | C12 | C16 | 109.402 | H11 | C12 | C16 | 109.402 | |
C12 | C16 | H13 | 110.549 | C12 | C16 | H14 | 111.371 | |
C12 | C16 | H15 | 111.371 | H13 | C16 | H14 | 107.779 | |
H13 | C16 | H15 | 107.779 | H14 | C16 | H15 | 107.833 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.140 | 0.144 | 0.155 | |
2 | H | 0.137 | 0.148 | 0.160 | |
3 | C | -0.361 | -0.389 | -0.396 | |
4 | H | 0.122 | 0.087 | 0.122 | |
5 | C | -0.058 | -0.001 | -0.062 | |
6 | H | 0.122 | 0.112 | 0.136 | |
7 | C | -0.102 | -0.101 | -0.128 | |
8 | H | 0.121 | 0.105 | 0.103 | |
9 | C | -0.122 | -0.239 | -0.204 | |
10 | H | 0.148 | -0.027 | 0.005 | |
11 | H | 0.148 | -0.027 | 0.005 | |
12 | C | -0.293 | 0.250 | 0.161 | |
13 | H | 0.145 | 0.035 | 0.057 | |
14 | H | 0.151 | 0.038 | 0.063 | |
15 | H | 0.151 | 0.038 | 0.063 | |
16 | C | -0.449 | -0.176 | -0.243 |
x | y | z | Total | |
---|---|---|---|---|
-0.143 | -0.675 | 0.000 | 0.690 | |
CHELPG | -0.143 | -0.599 | 0.000 | 0.615 |
AIM | ||||
ESP | -0.120 | -0.644 | 0.000 | 0.655 |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.304 | 1.799 | 0.000 |
y | 1.799 | 15.886 | 0.000 |
z | 0.000 | 0.000 | 5.212 |
<r2> | 250.291 |
---|---|
(<r2>)1/2 | 15.821 |