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 | -213.680945 |
Energy at 298.15K | -213.693402 |
Nuclear repulsion energy | 192.040791 |
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 | 3436 | 3418 | 1.62 | |||
2 | A | 3364 | 3346 | 4.23 | |||
3 | A | 3034 | 3017 | 38.82 | |||
4 | A | 3021 | 3004 | 43.00 | |||
5 | A | 3016 | 3000 | 47.51 | |||
6 | A | 3015 | 2998 | 26.68 | |||
7 | A | 2981 | 2965 | 10.66 | |||
8 | A | 2956 | 2939 | 27.19 | |||
9 | A | 2953 | 2937 | 38.47 | |||
10 | A | 2945 | 2929 | 18.04 | |||
11 | A | 2817 | 2801 | 76.43 | |||
12 | A | 1616 | 1607 | 26.99 | |||
13 | A | 1473 | 1465 | 4.48 | |||
14 | A | 1464 | 1456 | 2.09 | |||
15 | A | 1462 | 1454 | 2.11 | |||
16 | A | 1454 | 1446 | 1.79 | |||
17 | A | 1437 | 1429 | 0.27 | |||
18 | A | 1371 | 1364 | 3.72 | |||
19 | A | 1370 | 1363 | 5.10 | |||
20 | A | 1366 | 1358 | 0.63 | |||
21 | A | 1342 | 1335 | 15.80 | |||
22 | A | 1301 | 1294 | 8.62 | |||
23 | A | 1265 | 1258 | 2.05 | |||
24 | A | 1230 | 1223 | 0.30 | |||
25 | A | 1157 | 1150 | 1.95 | |||
26 | A | 1122 | 1116 | 7.04 | |||
27 | A | 1023 | 1018 | 1.89 | |||
28 | A | 993 | 988 | 4.04 | |||
29 | A | 990 | 984 | 5.10 | |||
30 | A | 957 | 952 | 1.27 | |||
31 | A | 917 | 912 | 17.86 | |||
32 | A | 842 | 837 | 88.65 | |||
33 | A | 788 | 783 | 2.53 | |||
34 | A | 741 | 737 | 3.19 | |||
35 | A | 463 | 461 | 6.33 | |||
36 | A | 436 | 434 | 4.42 | |||
37 | A | 361 | 359 | 0.89 | |||
38 | A | 277 | 276 | 29.48 | |||
39 | A | 245 | 243 | 0.09 | |||
40 | A | 217 | 216 | 4.74 | |||
41 | A | 215 | 214 | 9.07 | |||
42 | A | 97 | 96 | 1.62 |
A | B | C |
---|---|---|
0.25634 | 0.11133 | 0.08563 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.588 | 1.393 | -0.244 |
H2 | -0.197 | 1.960 | 0.093 |
H3 | 1.427 | 1.849 | 0.129 |
C4 | 1.789 | -0.736 | -0.003 |
H5 | 1.944 | -0.779 | -1.092 |
H6 | 2.667 | -0.238 | 0.444 |
H7 | 1.753 | -1.764 | 0.389 |
C8 | 0.491 | 0.025 | 0.328 |
H9 | 0.374 | 0.035 | 1.436 |
C10 | -0.745 | -0.698 | -0.259 |
H11 | -0.633 | -0.741 | -1.357 |
H12 | -0.739 | -1.739 | 0.107 |
C13 | -2.095 | -0.043 | 0.099 |
H14 | -2.938 | -0.638 | -0.287 |
H15 | -2.187 | 0.966 | -0.335 |
H16 | -2.223 | 0.044 | 1.192 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0249 | 1.0257 | 2.4562 | 2.6968 | 2.7307 | 3.4244 | 1.4858 | 2.1712 | 2.4792 | 2.6980 | 3.4195 | 3.0621 | 4.0687 | 2.8091 | 3.4324 | H2 | 1.0249 | 1.6276 | 3.3493 | 3.6721 | 3.6266 | 4.2138 | 2.0664 | 2.4154 | 2.7361 | 3.0960 | 3.7384 | 2.7594 | 3.7955 | 2.2658 | 2.9971 | H3 | 1.0257 | 1.6276 | 2.6137 | 2.9437 | 2.4484 | 3.6376 | 2.0600 | 2.4716 | 3.3697 | 3.6275 | 4.1916 | 3.9982 | 5.0408 | 3.7494 | 4.2084 | C4 | 2.4562 | 3.3493 | 2.6137 | 1.1016 | 1.1030 | 1.1011 | 1.5408 | 2.1603 | 2.5475 | 2.7750 | 2.7223 | 3.9471 | 4.7367 | 4.3381 | 4.2582 | H5 | 2.6968 | 3.6721 | 2.9437 | 1.1016 | 1.7820 | 1.7897 | 2.1850 | 3.0854 | 2.8159 | 2.5903 | 3.0916 | 4.2748 | 4.9496 | 4.5476 | 4.8223 | H6 | 2.7307 | 3.6266 | 2.4484 | 1.1030 | 1.7820 | 1.7793 | 2.1948 | 2.5128 | 3.5135 | 3.7924 | 3.7370 | 4.7784 | 5.6661 | 5.0614 | 4.9546 | H7 | 3.4244 | 4.2138 | 3.6376 | 1.1011 | 1.7897 | 1.7793 | 2.1906 | 2.4971 | 2.7926 | 3.1287 | 2.5082 | 4.2258 | 4.8715 | 4.8482 | 4.4411 | C8 | 1.4858 | 2.0664 | 2.0600 | 1.5408 | 2.1850 | 2.1948 | 2.1906 | 1.1146 | 1.5474 | 2.1651 | 2.1620 | 2.5971 | 3.5459 | 2.9150 | 2.8481 | H9 | 2.1712 | 2.4154 | 2.4716 | 2.1603 | 3.0854 | 2.5128 | 2.4971 | 1.1146 | 2.1599 | 3.0689 | 2.4809 | 2.8095 | 3.7938 | 3.2507 | 2.6089 | C10 | 2.4792 | 2.7361 | 3.3697 | 2.5475 | 2.8159 | 3.5135 | 2.7926 | 1.5474 | 2.1599 | 1.1039 | 1.1041 | 1.5430 | 2.1940 | 2.2030 | 2.2000 | H11 | 2.6980 | 3.0960 | 3.6275 | 2.7750 | 2.5903 | 3.7924 | 3.1287 | 2.1651 | 3.0689 | 1.1039 | 1.7749 | 2.1783 | 2.5434 | 2.5242 | 3.1045 | H12 | 3.4195 | 3.7384 | 4.1916 | 2.7223 | 3.0916 | 3.7370 | 2.5082 | 2.1620 | 2.4809 | 1.1041 | 1.7749 | 2.1720 | 2.4907 | 3.1000 | 2.5609 | C13 | 3.0621 | 2.7594 | 3.9982 | 3.9471 | 4.2748 | 4.7784 | 4.2258 | 2.5971 | 2.8095 | 1.5430 | 2.1783 | 2.1720 | 1.1014 | 1.1020 | 1.1034 | H14 | 4.0687 | 3.7955 | 5.0408 | 4.7367 | 4.9496 | 5.6661 | 4.8715 | 3.5459 | 3.7938 | 2.1940 | 2.5434 | 2.4907 | 1.1014 | 1.7712 | 1.7779 | H15 | 2.8091 | 2.2658 | 3.7494 | 4.3381 | 4.5476 | 5.0614 | 4.8482 | 2.9150 | 3.2507 | 2.2030 | 2.5242 | 3.1000 | 1.1020 | 1.7712 | 1.7840 | H16 | 3.4324 | 2.9971 | 4.2084 | 4.2582 | 4.8223 | 4.9546 | 4.4411 | 2.8481 | 2.6089 | 2.2000 | 3.1045 | 2.5609 | 1.1034 | 1.7779 | 1.7840 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C8 | C4 | 108.483 | N1 | C8 | H9 | 112.437 | |
N1 | C8 | C10 | 109.623 | H2 | N1 | H3 | 105.067 | |
H2 | N1 | C8 | 109.412 | H3 | N1 | C8 | 108.835 | |
C4 | C8 | H9 | 107.807 | C4 | C8 | C10 | 111.156 | |
H5 | C4 | H6 | 107.855 | H5 | C4 | H7 | 108.677 | |
H5 | C4 | C8 | 110.455 | H6 | C4 | H7 | 107.657 | |
H6 | C4 | C8 | 111.147 | H7 | C4 | C8 | 110.933 | |
C8 | C10 | H11 | 108.329 | C8 | C10 | H12 | 108.084 | |
C8 | C10 | C13 | 114.357 | H9 | C8 | C10 | 107.346 | |
C10 | C13 | H14 | 111.031 | C10 | C13 | H15 | 111.716 | |
C10 | C13 | H16 | 111.391 | H11 | C10 | H12 | 107.004 | |
H11 | C10 | C13 | 109.653 | H12 | C10 | C13 | 109.152 | |
H14 | C13 | H15 | 107.006 | H14 | C13 | H16 | 107.493 | |
H15 | C13 | H16 | 107.989 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.468 | |||
2 | H | 0.204 | |||
3 | H | 0.201 | |||
4 | C | -0.341 | |||
5 | H | 0.108 | |||
6 | H | 0.087 | |||
7 | H | 0.095 | |||
8 | C | 0.086 | |||
9 | H | 0.030 | |||
10 | C | -0.093 | |||
11 | H | 0.083 | |||
12 | H | 0.070 | |||
13 | C | -0.359 | |||
14 | H | 0.098 | |||
15 | H | 0.104 | |||
16 | H | 0.095 |
x | y | z | Total | |
---|---|---|---|---|
-0.024 | 0.160 | 1.088 | 1.100 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.186 | 0.004 | 0.037 |
y | 0.004 | 8.110 | 0.024 |
z | 0.037 | 0.024 | 7.010 |
<r2> | 153.579 |
---|---|
(<r2>)1/2 | 12.393 |