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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -234.489660 |
Energy at 298.15K | -234.500406 |
HF Energy | -234.489660 |
Nuclear repulsion energy |
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 | 3131 | 3069 | 29.43 | |||
2 | A | 3066 | 3006 | 29.46 | |||
3 | A | 3059 | 2999 | 52.45 | |||
4 | A | 3015 | 2956 | 80.77 | |||
5 | A | 3013 | 2954 | 25.95 | |||
6 | A | 3001 | 2942 | 44.04 | |||
7 | A | 2994 | 2935 | 12.09 | |||
8 | A | 2966 | 2908 | 55.00 | |||
9 | A | 2949 | 2891 | 62.42 | |||
10 | A | 2948 | 2890 | 50.88 | |||
11 | A | 1693 | 1660 | 1.92 | |||
12 | A | 1506 | 1476 | 0.28 | |||
13 | A | 1492 | 1462 | 4.50 | |||
14 | A | 1487 | 1458 | 0.96 | |||
15 | A | 1482 | 1453 | 0.07 | |||
16 | A | 1480 | 1451 | 7.32 | |||
17 | A | 1411 | 1383 | 0.33 | |||
18 | A | 1347 | 1321 | 0.76 | |||
19 | A | 1315 | 1289 | 0.21 | |||
20 | A | 1310 | 1284 | 3.40 | |||
21 | A | 1270 | 1246 | 1.33 | |||
22 | A | 1233 | 1209 | 2.32 | |||
23 | A | 1219 | 1195 | 0.86 | |||
24 | A | 1158 | 1136 | 1.26 | |||
25 | A | 1141 | 1118 | 1.15 | |||
26 | A | 1081 | 1060 | 0.25 | |||
27 | A | 1026 | 1006 | 2.78 | |||
28 | A | 1018 | 998 | 4.82 | |||
29 | A | 1010 | 990 | 4.19 | |||
30 | A | 930 | 911 | 1.34 | |||
31 | A | 905 | 887 | 0.29 | |||
32 | A | 890 | 872 | 0.69 | |||
33 | A | 863 | 846 | 0.30 | |||
34 | A | 819 | 803 | 2.36 | |||
35 | A | 787 | 772 | 10.07 | |||
36 | A | 643 | 631 | 1.73 | |||
37 | A | 570 | 558 | 0.14 | |||
38 | A | 428 | 420 | 2.61 | |||
39 | A | 314 | 308 | 0.53 | |||
40 | A | 234 | 229 | 1.86 | |||
41 | A | 174 | 171 | 0.68 | |||
42 | A | 129 | 127 | 0.10 |
A | B | C |
---|---|---|
0.23049 | 0.10039 | 0.07438 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.760 | 0.075 | -0.002 |
H2 | -0.333 | 2.191 | -0.073 |
C3 | 0.031 | 1.163 | -0.025 |
H4 | -2.666 | -0.448 | 0.864 |
H5 | -2.618 | -0.562 | -0.898 |
H6 | -2.693 | 1.040 | -0.117 |
C7 | -2.259 | 0.034 | -0.041 |
H8 | -0.027 | -1.600 | 1.156 |
H9 | -0.264 | -1.992 | -0.549 |
C10 | 0.069 | -1.192 | 0.133 |
H11 | 1.743 | -0.900 | -1.227 |
H12 | 2.272 | -1.243 | 0.430 |
C13 | 1.515 | -0.716 | -0.166 |
H14 | 1.881 | 1.064 | 1.099 |
H15 | 2.134 | 1.368 | -0.622 |
C16 | 1.499 | 0.817 | 0.091 |
C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1600 | 1.3457 | 2.1578 | 2.1587 | 2.1638 | 1.4995 | 2.1639 | 2.1947 | 1.5198 | 2.9526 | 3.3345 | 2.4142 | 3.0276 | 3.2298 | 2.3800 | H2 | 2.1600 | 1.0919 | 3.6449 | 3.6714 | 2.6260 | 2.8918 | 3.9967 | 4.2105 | 3.4127 | 3.8986 | 4.3396 | 3.4458 | 2.7466 | 2.6575 | 2.2960 | C3 | 1.3457 | 1.0919 | 3.2651 | 3.2797 | 2.7288 | 2.5532 | 3.0049 | 3.2117 | 2.3601 | 2.9381 | 3.3191 | 2.3981 | 2.1663 | 2.1951 | 1.5125 | H4 | 2.1578 | 3.6449 | 3.2651 | 1.7661 | 1.7828 | 1.1036 | 2.8941 | 3.1859 | 2.9274 | 4.9009 | 5.0209 | 4.3146 | 4.7977 | 5.3428 | 4.4214 | H5 | 2.1587 | 3.6714 | 3.2797 | 1.7661 | 1.7835 | 1.1033 | 3.4655 | 2.7768 | 2.9463 | 4.3872 | 5.1132 | 4.2003 | 5.1840 | 5.1363 | 4.4533 | H6 | 2.1638 | 2.6260 | 2.7288 | 1.7828 | 1.7835 | 1.0990 | 3.9620 | 3.9092 | 3.5600 | 4.9679 | 5.4925 | 4.5601 | 4.7330 | 4.8642 | 4.2035 | C7 | 1.4995 | 2.8918 | 2.5532 | 1.1036 | 1.1033 | 1.0990 | 3.0134 | 2.8878 | 2.6363 | 4.2770 | 4.7308 | 3.8493 | 4.4156 | 4.6271 | 3.8409 | H8 | 2.1639 | 3.9967 | 3.0049 | 2.8941 | 3.4655 | 3.9620 | 3.0134 | 1.7653 | 1.1061 | 3.0498 | 2.4378 | 2.2155 | 3.2774 | 4.0793 | 3.0505 | H9 | 2.1947 | 4.2105 | 3.2117 | 3.1859 | 2.7768 | 3.9092 | 2.8878 | 1.7653 | 1.1025 | 2.3834 | 2.8199 | 2.2225 | 4.0813 | 4.1288 | 3.3777 | C10 | 1.5198 | 3.4127 | 2.3601 | 2.9274 | 2.9463 | 3.5600 | 2.6363 | 1.1061 | 1.1025 | 2.1761 | 2.2238 | 1.5512 | 3.0507 | 3.3743 | 2.4662 | H11 | 2.9526 | 3.8986 | 2.9381 | 4.9009 | 4.3872 | 4.9679 | 4.2770 | 3.0498 | 2.3834 | 2.1761 | 1.7722 | 1.1000 | 3.0476 | 2.3803 | 2.1782 | H12 | 3.3345 | 4.3396 | 3.3191 | 5.0209 | 5.1132 | 5.4925 | 4.7308 | 2.4378 | 2.8199 | 2.2238 | 1.7722 | 1.0986 | 2.4341 | 2.8186 | 2.2262 | C13 | 2.4142 | 3.4458 | 2.3981 | 4.3146 | 4.2003 | 4.5601 | 3.8493 | 2.2155 | 2.2225 | 1.5512 | 1.1000 | 1.0986 | 2.2147 | 2.2214 | 1.5545 | H14 | 3.0276 | 2.7466 | 2.1663 | 4.7977 | 5.1840 | 4.7330 | 4.4156 | 3.2774 | 4.0813 | 3.0507 | 3.0476 | 2.4341 | 2.2147 | 1.7657 | 1.1060 | H15 | 3.2298 | 2.6575 | 2.1951 | 5.3428 | 5.1363 | 4.8642 | 4.6271 | 4.0793 | 4.1288 | 3.3743 | 2.3803 | 2.8186 | 2.2214 | 1.7657 | 1.1020 | C16 | 2.3800 | 2.2960 | 1.5125 | 4.4214 | 4.4533 | 4.2035 | 3.8409 | 3.0505 | 3.3777 | 2.4662 | 2.1782 | 2.2262 | 1.5545 | 1.1060 | 1.1020 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H2 | 124.427 | C1 | C3 | C16 | 112.615 | |
C1 | C7 | H4 | 111.022 | C1 | C7 | H5 | 111.170 | |
C1 | C7 | H6 | 111.806 | C1 | C10 | H8 | 109.948 | |
C1 | C10 | H9 | 112.675 | C1 | C10 | C13 | 103.717 | |
H2 | C3 | C16 | 122.903 | C3 | C1 | C7 | 127.518 | |
C3 | C1 | C10 | 110.694 | C3 | C16 | C13 | 102.895 | |
C3 | C16 | H14 | 110.661 | C3 | C16 | H15 | 113.300 | |
H4 | C7 | H5 | 106.399 | H4 | C7 | H6 | 108.075 | |
H5 | C7 | H6 | 108.149 | C7 | C1 | C10 | 121.747 | |
H8 | C10 | H9 | 106.105 | H8 | C10 | C13 | 111.849 | |
H9 | C10 | C13 | 112.663 | C10 | C13 | H11 | 109.082 | |
C10 | C13 | H12 | 113.134 | C10 | C13 | C16 | 105.125 | |
H11 | C13 | H12 | 107.321 | H11 | C13 | C16 | 109.027 | |
H12 | C13 | C16 | 113.067 | C13 | C16 | H14 | 111.552 | |
C13 | C16 | H15 | 112.381 | H14 | C16 | H15 | 106.184 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.173 | |||
2 | H | 0.117 | |||
3 | C | -0.159 | |||
4 | H | 0.157 | |||
5 | H | 0.156 | |||
6 | H | 0.158 | |||
7 | C | -0.530 | |||
8 | H | 0.144 | |||
9 | H | 0.140 | |||
10 | C | -0.330 | |||
11 | H | 0.148 | |||
12 | H | 0.138 | |||
13 | C | -0.288 | |||
14 | H | 0.145 | |||
15 | H | 0.142 | |||
16 | C | -0.310 |
x | y | z | Total | |
---|---|---|---|---|
-0.149 | -0.179 | 0.053 | 0.239 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.879 | 0.875 | 0.095 |
y | 0.875 | 9.856 | -0.112 |
z | 0.095 | -0.112 | 6.887 |
<r2> | 171.354 |
---|---|
(<r2>)1/2 | 13.090 |