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 | -229.638531 |
Energy at 298.15K | -229.650619 |
Nuclear repulsion energy | 192.433944 |
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 | 3563 | 3536 | 0.11 | |||
2 | A | 3501 | 3474 | 1.16 | |||
3 | A | 3439 | 3413 | 1.13 | |||
4 | A | 3390 | 3364 | 8.95 | |||
5 | A | 3048 | 3025 | 44.39 | |||
6 | A | 3027 | 3004 | 41.89 | |||
7 | A | 3016 | 2993 | 30.37 | |||
8 | A | 2963 | 2941 | 45.59 | |||
9 | A | 2954 | 2931 | 40.06 | |||
10 | A | 2782 | 2761 | 127.19 | |||
11 | A | 1652 | 1639 | 12.68 | |||
12 | A | 1649 | 1636 | 48.09 | |||
13 | A | 1509 | 1498 | 3.20 | |||
14 | A | 1496 | 1485 | 4.42 | |||
15 | A | 1476 | 1464 | 0.70 | |||
16 | A | 1411 | 1401 | 7.27 | |||
17 | A | 1383 | 1372 | 5.27 | |||
18 | A | 1372 | 1362 | 12.45 | |||
19 | A | 1349 | 1339 | 10.18 | |||
20 | A | 1335 | 1325 | 14.07 | |||
21 | A | 1237 | 1228 | 1.28 | |||
22 | A | 1175 | 1167 | 1.58 | |||
23 | A | 1142 | 1133 | 2.11 | |||
24 | A | 1069 | 1061 | 29.22 | |||
25 | A | 1029 | 1021 | 5.70 | |||
26 | A | 991 | 983 | 2.06 | |||
27 | A | 918 | 911 | 2.44 | |||
28 | A | 865 | 859 | 2.06 | |||
29 | A | 809 | 803 | 19.30 | |||
30 | A | 644 | 639 | 163.54 | |||
31 | A | 516 | 512 | 167.95 | |||
32 | A | 471 | 468 | 40.96 | |||
33 | A | 453 | 449 | 98.15 | |||
34 | A | 365 | 362 | 51.88 | |||
35 | A | 352 | 349 | 48.39 | |||
36 | A | 253 | 251 | 13.01 | |||
37 | A | 223 | 221 | 15.84 | |||
38 | A | 206 | 205 | 87.82 | |||
39 | A | 122 | 121 | 4.57 |
A | B | C |
---|---|---|
0.26071 | 0.11292 | 0.08641 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.486 | 1.407 | -0.187 |
H2 | -0.366 | 1.924 | 0.051 |
H3 | 1.323 | 1.948 | 0.048 |
N4 | -2.065 | -0.128 | 0.036 |
H5 | -2.292 | 0.691 | -0.527 |
H6 | -2.337 | -0.037 | 1.016 |
C7 | -0.748 | -0.736 | -0.220 |
H8 | -0.747 | -1.761 | 0.196 |
H9 | -0.623 | -0.818 | -1.314 |
C10 | 1.805 | -0.679 | -0.042 |
H11 | 1.817 | -1.719 | 0.327 |
H12 | 1.916 | -0.688 | -1.139 |
H13 | 2.682 | -0.161 | 0.387 |
C14 | 0.489 | 0.027 | 0.352 |
H15 | 0.402 | 0.001 | 1.469 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0249 | 1.0243 | 2.9858 | 2.8892 | 3.3919 | 2.4733 | 3.4211 | 2.7291 | 2.4721 | 3.4361 | 2.7091 | 2.7587 | 1.4815 | 2.1747 | H2 | 1.0249 | 1.6892 | 2.6642 | 2.3592 | 2.9430 | 2.7010 | 3.7077 | 3.0733 | 3.3907 | 4.2558 | 3.6670 | 3.7082 | 2.1021 | 2.5098 | H3 | 1.0243 | 1.6892 | 3.9738 | 3.8708 | 4.2750 | 3.4012 | 4.2505 | 3.6461 | 2.6726 | 3.7110 | 2.9517 | 2.5320 | 2.1164 | 2.5810 | N4 | 2.9858 | 2.6642 | 3.9738 | 1.0198 | 1.0210 | 1.4729 | 2.1050 | 2.0920 | 3.9101 | 4.2052 | 4.1886 | 4.7603 | 2.5780 | 2.8556 | H5 | 2.8892 | 2.3592 | 3.8708 | 1.0198 | 1.7068 | 2.1249 | 2.9874 | 2.3832 | 4.3476 | 4.8396 | 4.4706 | 5.1290 | 2.9914 | 3.4234 | H6 | 3.3919 | 2.9430 | 4.2750 | 1.0210 | 1.7068 | 2.1314 | 2.4856 | 2.9960 | 4.3236 | 4.5345 | 4.8127 | 5.0604 | 2.9039 | 2.7765 | C7 | 2.4733 | 2.7010 | 3.4012 | 1.4729 | 2.1249 | 2.1314 | 1.1062 | 1.1038 | 2.5603 | 2.8008 | 2.8188 | 3.5308 | 1.5621 | 2.1722 | H8 | 3.4211 | 3.7077 | 4.2505 | 2.1050 | 2.9874 | 2.4856 | 1.1062 | 1.7843 | 2.7822 | 2.5671 | 3.1661 | 3.7888 | 2.1794 | 2.4587 | H9 | 2.7291 | 3.0733 | 3.6461 | 2.0920 | 2.3832 | 2.9960 | 1.1038 | 1.7843 | 2.7451 | 3.0757 | 2.5487 | 3.7749 | 2.1740 | 3.0765 | C10 | 2.4721 | 3.3907 | 2.6726 | 3.9101 | 4.3476 | 4.3236 | 2.5603 | 2.7822 | 2.7451 | 1.1038 | 1.1032 | 1.1049 | 1.5448 | 2.1713 | H11 | 3.4361 | 4.2558 | 3.7110 | 4.2052 | 4.8396 | 4.5345 | 2.8008 | 2.5671 | 3.0757 | 1.1038 | 1.7955 | 1.7834 | 2.1939 | 2.5028 | H12 | 2.7091 | 3.6670 | 2.9517 | 4.1886 | 4.4706 | 4.8127 | 2.8188 | 3.1661 | 2.5487 | 1.1032 | 1.7955 | 1.7871 | 2.1847 | 3.0939 | H13 | 2.7587 | 3.7082 | 2.5320 | 4.7603 | 5.1290 | 5.0604 | 3.5308 | 3.7888 | 3.7749 | 1.1049 | 1.7834 | 1.7871 | 2.2017 | 2.5295 | C14 | 1.4815 | 2.1021 | 2.1164 | 2.5780 | 2.9914 | 2.9039 | 1.5621 | 2.1794 | 2.1740 | 1.5448 | 2.1939 | 2.1847 | 2.2017 | 1.1207 | H15 | 2.1747 | 2.5098 | 2.5810 | 2.8556 | 3.4234 | 2.7765 | 2.1722 | 2.4587 | 3.0765 | 2.1713 | 2.5028 | 3.0939 | 2.5295 | 1.1207 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 108.674 | N1 | C14 | C10 | 109.527 | |
N1 | C14 | H15 | 112.642 | H2 | N1 | H3 | 111.038 | |
H2 | N1 | C14 | 112.738 | H3 | N1 | C14 | 114.017 | |
N4 | C7 | H8 | 108.566 | N4 | C7 | H9 | 107.696 | |
N4 | C7 | C14 | 116.266 | H5 | N4 | H6 | 113.507 | |
H5 | N4 | C7 | 115.759 | H6 | N4 | C7 | 116.261 | |
C7 | C14 | C10 | 110.985 | C7 | C14 | H15 | 106.971 | |
H8 | C7 | H9 | 107.676 | H8 | C7 | C14 | 108.310 | |
H9 | C7 | C14 | 108.030 | C10 | C14 | H15 | 108.036 | |
H11 | C10 | H12 | 108.886 | H11 | C10 | H13 | 107.687 | |
H11 | C10 | C14 | 110.749 | H12 | C10 | H13 | 108.064 | |
H12 | C10 | C14 | 110.064 | H13 | C10 | C14 | 111.299 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.644 | |||
2 | H | 0.239 | |||
3 | H | 0.254 | |||
4 | N | -0.653 | |||
5 | H | 0.267 | |||
6 | H | 0.258 | |||
7 | C | -0.071 | |||
8 | H | 0.109 | |||
9 | H | 0.126 | |||
10 | C | -0.362 | |||
11 | H | 0.114 | |||
12 | H | 0.133 | |||
13 | H | 0.108 | |||
14 | C | 0.053 | |||
15 | H | 0.069 |
x | y | z | Total | |
---|---|---|---|---|
0.465 | 1.204 | 1.584 | 2.044 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 147.595 |
---|---|
(<r2>)1/2 | 12.149 |