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 | -212.517385 |
Energy at 298.15K | -212.530196 |
HF Energy | -212.517385 |
Nuclear repulsion energy | 193.777562 |
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 | 3542 | 3355 | 0.09 | |||
2 | A | 3443 | 3261 | 0.68 | |||
3 | A | 3158 | 2991 | 16.68 | |||
4 | A | 3132 | 2967 | 33.12 | |||
5 | A | 3131 | 2966 | 5.95 | |||
6 | A | 3122 | 2957 | 29.37 | |||
7 | A | 3096 | 2932 | 2.55 | |||
8 | A | 3064 | 2902 | 16.24 | |||
9 | A | 3049 | 2888 | 20.01 | |||
10 | A | 3040 | 2879 | 14.07 | |||
11 | A | 2966 | 2810 | 56.46 | |||
12 | A | 1717 | 1626 | 36.63 | |||
13 | A | 1584 | 1501 | 11.60 | |||
14 | A | 1571 | 1488 | 5.02 | |||
15 | A | 1562 | 1480 | 6.14 | |||
16 | A | 1557 | 1475 | 5.54 | |||
17 | A | 1530 | 1449 | 2.51 | |||
18 | A | 1454 | 1377 | 3.66 | |||
19 | A | 1453 | 1376 | 21.54 | |||
20 | A | 1430 | 1355 | 4.82 | |||
21 | A | 1412 | 1338 | 18.76 | |||
22 | A | 1372 | 1299 | 1.28 | |||
23 | A | 1332 | 1262 | 2.70 | |||
24 | A | 1281 | 1214 | 0.93 | |||
25 | A | 1227 | 1162 | 2.08 | |||
26 | A | 1175 | 1113 | 2.05 | |||
27 | A | 1079 | 1022 | 8.46 | |||
28 | A | 1045 | 990 | 3.77 | |||
29 | A | 1036 | 981 | 2.11 | |||
30 | A | 1024 | 970 | 6.27 | |||
31 | A | 953 | 903 | 5.04 | |||
32 | A | 841 | 796 | 9.39 | |||
33 | A | 795 | 753 | 17.13 | |||
34 | A | 721 | 683 | 153.24 | |||
35 | A | 479 | 453 | 4.99 | |||
36 | A | 466 | 441 | 13.38 | |||
37 | A | 386 | 366 | 0.40 | |||
38 | A | 337 | 319 | 29.47 | |||
39 | A | 276 | 261 | 1.95 | |||
40 | A | 254 | 240 | 17.66 | |||
41 | A | 235 | 223 | 19.56 | |||
42 | A | 107 | 102 | 2.94 |
A | B | C |
---|---|---|
0.26083 | 0.11505 | 0.08815 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.505 | 1.377 | -0.215 |
H2 | -0.259 | 1.961 | 0.132 |
H3 | 1.400 | 1.847 | -0.054 |
C4 | 1.795 | -0.682 | -0.029 |
H5 | 1.896 | -0.638 | -1.117 |
H6 | 2.656 | -0.179 | 0.426 |
H7 | 1.791 | -1.727 | 0.296 |
C8 | 0.484 | 0.014 | 0.364 |
H9 | 0.390 | 0.007 | 1.465 |
C10 | -0.717 | -0.747 | -0.225 |
H11 | -0.564 | -0.812 | -1.308 |
H12 | -0.729 | -1.762 | 0.189 |
C13 | -2.055 | -0.042 | 0.067 |
H14 | -2.900 | -0.644 | -0.278 |
H15 | -2.090 | 0.919 | -0.454 |
H16 | -2.175 | 0.131 | 1.144 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0230 | 1.0241 | 2.4361 | 2.6093 | 2.7312 | 3.3978 | 1.4808 | 2.1704 | 2.4502 | 2.6698 | 3.3970 | 2.9403 | 3.9606 | 2.6462 | 3.2525 | H2 | 1.0230 | 1.6740 | 3.3510 | 3.6004 | 3.6289 | 4.2225 | 2.0970 | 2.4524 | 2.7694 | 3.1392 | 3.7532 | 2.6903 | 3.7321 | 2.1862 | 2.8353 | H3 | 1.0241 | 1.6740 | 2.5598 | 2.7486 | 2.4323 | 3.6124 | 2.0920 | 2.5913 | 3.3531 | 3.5360 | 4.1980 | 3.9397 | 4.9754 | 3.6339 | 4.1424 | C4 | 2.4361 | 3.3510 | 2.5598 | 1.0943 | 1.0959 | 1.0943 | 1.5351 | 2.1635 | 2.5203 | 2.6867 | 2.7539 | 3.9037 | 4.7022 | 4.2236 | 4.2180 | H5 | 2.6093 | 3.6004 | 2.7486 | 1.0943 | 1.7807 | 1.7869 | 2.1479 | 3.0586 | 2.7634 | 2.4738 | 3.1403 | 4.1677 | 4.8698 | 4.3311 | 4.7197 | H6 | 2.7312 | 3.6289 | 2.4323 | 1.0959 | 1.7807 | 1.7775 | 2.1817 | 2.5002 | 3.4819 | 3.7119 | 3.7442 | 4.7266 | 5.6203 | 4.9508 | 4.8935 | H7 | 3.3978 | 4.2225 | 3.6124 | 1.0943 | 1.7869 | 1.7775 | 2.1777 | 2.5175 | 2.7423 | 2.9926 | 2.5222 | 4.2049 | 4.8488 | 4.7569 | 4.4605 | C8 | 1.4808 | 2.0970 | 2.0920 | 1.5351 | 2.1479 | 2.1817 | 2.1777 | 1.1052 | 1.5388 | 2.1390 | 2.1578 | 2.5566 | 3.5069 | 2.8488 | 2.7730 | H9 | 2.1704 | 2.4524 | 2.5913 | 2.1635 | 3.0586 | 2.5002 | 2.5175 | 1.1052 | 2.1563 | 3.0446 | 2.4514 | 2.8160 | 3.7795 | 3.2656 | 2.5871 | C10 | 2.4502 | 2.7694 | 3.3531 | 2.5203 | 2.7634 | 3.4819 | 2.7423 | 1.5388 | 2.1563 | 1.0955 | 1.0967 | 1.5405 | 2.1867 | 2.1716 | 2.1840 | H11 | 2.6698 | 3.1392 | 3.5360 | 2.6867 | 2.4738 | 3.7119 | 2.9926 | 2.1390 | 3.0446 | 1.0955 | 1.7812 | 2.1696 | 2.5591 | 2.4609 | 3.0812 | H12 | 3.3970 | 3.7532 | 4.1980 | 2.7539 | 3.1403 | 3.7442 | 2.5222 | 2.1578 | 2.4514 | 1.0967 | 1.7812 | 2.1757 | 2.4870 | 3.0758 | 2.5665 | C13 | 2.9403 | 2.6903 | 3.9397 | 3.9037 | 4.1677 | 4.7266 | 4.2049 | 2.5566 | 2.8160 | 1.5405 | 2.1696 | 2.1757 | 1.0941 | 1.0942 | 1.0966 | H14 | 3.9606 | 3.7321 | 4.9754 | 4.7022 | 4.8698 | 5.6203 | 4.8488 | 3.5069 | 3.7795 | 2.1867 | 2.5591 | 2.4870 | 1.0941 | 1.7699 | 1.7741 | H15 | 2.6462 | 2.1862 | 3.6339 | 4.2236 | 4.3311 | 4.9508 | 4.7569 | 2.8488 | 3.2656 | 2.1716 | 2.4609 | 3.0758 | 1.0942 | 1.7699 | 1.7837 | H16 | 3.2525 | 2.8353 | 4.1424 | 4.2180 | 4.7197 | 4.8935 | 4.4605 | 2.7730 | 2.5871 | 2.1840 | 3.0812 | 2.5665 | 1.0966 | 1.7741 | 1.7837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C8 | C4 | 107.744 | N1 | C8 | H9 | 113.335 | |
N1 | C8 | C10 | 108.463 | H2 | N1 | H3 | 109.724 | |
H2 | N1 | C8 | 112.475 | H3 | N1 | C8 | 111.972 | |
C4 | C8 | H9 | 108.968 | C4 | C8 | C10 | 110.153 | |
H5 | C4 | H6 | 108.789 | H5 | C4 | H7 | 109.468 | |
H5 | C4 | C8 | 108.389 | H6 | C4 | H7 | 108.504 | |
H6 | C4 | C8 | 110.939 | H7 | C4 | C8 | 110.721 | |
C8 | C10 | H11 | 107.385 | C8 | C10 | H12 | 108.758 | |
C8 | C10 | C13 | 112.251 | H9 | C8 | C10 | 108.166 | |
C10 | C13 | H14 | 111.070 | C10 | C13 | H15 | 109.866 | |
C10 | C13 | H16 | 110.698 | H11 | C10 | H12 | 108.681 | |
H11 | C10 | C13 | 109.627 | H12 | C10 | C13 | 110.041 | |
H14 | C13 | H15 | 107.961 | H14 | C13 | H16 | 108.161 | |
H15 | C13 | H16 | 109.010 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.681 | |||
2 | H | 0.274 | |||
3 | H | 0.271 | |||
4 | C | -0.546 | |||
5 | H | 0.209 | |||
6 | H | 0.184 | |||
7 | H | 0.192 | |||
8 | C | -0.104 | |||
9 | H | 0.169 | |||
10 | C | -0.355 | |||
11 | H | 0.207 | |||
12 | H | 0.183 | |||
13 | C | -0.585 | |||
14 | H | 0.199 | |||
15 | H | 0.199 | |||
16 | H | 0.185 |
x | y | z | Total | |
---|---|---|---|---|
0.240 | 0.346 | 1.211 | 1.282 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.828 | 0.032 | -0.046 |
y | 0.032 | 6.989 | -0.085 |
z | -0.046 | -0.085 | 5.987 |
<r2> | 149.777 |
---|---|
(<r2>)1/2 | 12.238 |