Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -229.780410 |
Energy at 298.15K | -229.792794 |
HF Energy | -229.780410 |
Nuclear repulsion energy | 194.394162 |
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 | 3519 | 3469 | 0.02 | |||
2 | A | 3505 | 3454 | 0.37 | |||
3 | A | 3425 | 3375 | 3.21 | |||
4 | A | 3423 | 3373 | 2.13 | |||
5 | A | 3056 | 3012 | 37.14 | |||
6 | A | 3043 | 2999 | 38.12 | |||
7 | A | 3024 | 2980 | 27.59 | |||
8 | A | 2979 | 2936 | 53.76 | |||
9 | A | 2973 | 2930 | 20.80 | |||
10 | A | 2844 | 2803 | 95.27 | |||
11 | A | 1636 | 1612 | 6.71 | |||
12 | A | 1628 | 1605 | 57.68 | |||
13 | A | 1476 | 1455 | 3.75 | |||
14 | A | 1466 | 1445 | 4.85 | |||
15 | A | 1447 | 1426 | 0.81 | |||
16 | A | 1384 | 1364 | 9.13 | |||
17 | A | 1380 | 1360 | 3.01 | |||
18 | A | 1371 | 1351 | 2.91 | |||
19 | A | 1345 | 1326 | 14.59 | |||
20 | A | 1320 | 1301 | 8.74 | |||
21 | A | 1244 | 1226 | 1.09 | |||
22 | A | 1182 | 1165 | 3.02 | |||
23 | A | 1135 | 1119 | 3.01 | |||
24 | A | 1069 | 1053 | 13.48 | |||
25 | A | 1034 | 1019 | 8.94 | |||
26 | A | 995 | 981 | 1.50 | |||
27 | A | 928 | 915 | 8.02 | |||
28 | A | 882 | 869 | 30.28 | |||
29 | A | 858 | 845 | 101.77 | |||
30 | A | 803 | 791 | 117.36 | |||
31 | A | 764 | 753 | 93.26 | |||
32 | A | 485 | 478 | 0.62 | |||
33 | A | 463 | 456 | 22.30 | |||
34 | A | 364 | 359 | 1.59 | |||
35 | A | 347 | 342 | 47.61 | |||
36 | A | 258 | 254 | 9.60 | |||
37 | A | 237 | 233 | 33.97 | |||
38 | A | 218 | 215 | 17.84 | |||
39 | A | 114 | 112 | 4.58 |
A | B | C |
---|---|---|
0.26379 | 0.11561 | 0.08824 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.501 | 1.395 | -0.220 |
H2 | -0.290 | 1.930 | 0.131 |
H3 | 1.338 | 1.881 | 0.093 |
N4 | -2.064 | -0.134 | 0.035 |
H5 | -2.169 | 0.746 | -0.461 |
H6 | -2.194 | 0.051 | 1.028 |
C7 | -0.747 | -0.723 | -0.221 |
H8 | -0.743 | -1.741 | 0.192 |
H9 | -0.628 | -0.812 | -1.309 |
C10 | 1.768 | -0.691 | -0.027 |
H11 | 1.759 | -1.721 | 0.349 |
H12 | 1.892 | -0.716 | -1.116 |
H13 | 2.641 | -0.186 | 0.403 |
C14 | 0.472 | 0.031 | 0.338 |
H15 | 0.378 | 0.035 | 1.444 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0176 | 1.0174 | 2.9974 | 2.7581 | 3.2602 | 2.4583 | 3.3981 | 2.7079 | 2.4478 | 3.4070 | 2.6824 | 2.7321 | 1.4733 | 2.1520 | H2 | 1.0176 | 1.6294 | 2.7231 | 2.2977 | 2.8216 | 2.7145 | 3.6987 | 3.1153 | 3.3361 | 4.1915 | 3.6497 | 3.6252 | 2.0562 | 2.4000 | H3 | 1.0174 | 1.6294 | 3.9550 | 3.7273 | 4.0868 | 3.3511 | 4.1783 | 3.6179 | 2.6109 | 3.6353 | 2.9188 | 2.4630 | 2.0570 | 2.4806 | N4 | 2.9974 | 2.7231 | 3.9550 | 1.0162 | 1.0177 | 1.4654 | 2.0866 | 2.0806 | 3.8732 | 4.1510 | 4.1619 | 4.7204 | 2.5603 | 2.8245 | H5 | 2.7581 | 2.2977 | 3.7273 | 1.0162 | 1.6440 | 2.0582 | 2.9404 | 2.3494 | 4.2132 | 4.7079 | 4.3656 | 4.9751 | 2.8506 | 3.2590 | H6 | 3.2602 | 2.8216 | 4.0868 | 1.0177 | 1.6440 | 2.0620 | 2.4526 | 2.9420 | 4.1669 | 4.3844 | 4.6781 | 4.8816 | 2.7545 | 2.6058 | C7 | 2.4583 | 2.7145 | 3.3511 | 1.4654 | 2.0582 | 2.0620 | 1.0985 | 1.0974 | 2.5230 | 2.7568 | 2.7872 | 3.4874 | 1.5395 | 2.1480 | H8 | 3.3981 | 3.6987 | 4.1783 | 2.0866 | 2.9404 | 2.4526 | 1.0985 | 1.7679 | 2.7299 | 2.5061 | 3.1148 | 3.7302 | 2.1537 | 2.4449 | H9 | 2.7079 | 3.1153 | 3.6179 | 2.0806 | 2.3494 | 2.9420 | 1.0974 | 1.7679 | 2.7200 | 3.0444 | 2.5297 | 3.7434 | 2.1532 | 3.0508 | C10 | 2.4478 | 3.3361 | 2.6109 | 3.8732 | 4.2132 | 4.1669 | 2.5230 | 2.7299 | 2.7200 | 1.0960 | 1.0963 | 1.0971 | 1.5278 | 2.1504 | H11 | 3.4070 | 4.1915 | 3.6353 | 4.1510 | 4.7079 | 4.3844 | 2.7568 | 2.5061 | 3.0444 | 1.0960 | 1.7810 | 1.7716 | 2.1734 | 2.4876 | H12 | 2.6824 | 3.6497 | 2.9188 | 4.1619 | 4.3656 | 4.6781 | 2.7872 | 3.1148 | 2.5297 | 1.0963 | 1.7810 | 1.7752 | 2.1659 | 3.0680 | H13 | 2.7321 | 3.6252 | 2.4630 | 4.7204 | 4.9751 | 4.8816 | 3.4874 | 3.7302 | 3.7434 | 1.0971 | 1.7716 | 1.7752 | 2.1807 | 2.5010 | C14 | 1.4733 | 2.0562 | 2.0570 | 2.5603 | 2.8506 | 2.7545 | 1.5395 | 2.1537 | 2.1532 | 1.5278 | 2.1734 | 2.1659 | 2.1807 | 1.1096 | H15 | 2.1520 | 2.4000 | 2.4806 | 2.8245 | 3.2590 | 2.6058 | 2.1480 | 2.4449 | 3.0508 | 2.1504 | 2.4876 | 3.0680 | 2.5010 | 1.1096 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 109.341 | N1 | C14 | C10 | 109.288 | |
N1 | C14 | H15 | 112.083 | H2 | N1 | H3 | 106.387 | |
H2 | N1 | C14 | 109.925 | H3 | N1 | C14 | 110.007 | |
N4 | C7 | H8 | 108.091 | N4 | C7 | H9 | 107.687 | |
N4 | C7 | C14 | 116.843 | H5 | N4 | H6 | 107.865 | |
H5 | N4 | C7 | 110.769 | H6 | N4 | C7 | 110.998 | |
C7 | C14 | C10 | 110.680 | C7 | C14 | H15 | 107.239 | |
H8 | C7 | H9 | 107.239 | H8 | C7 | C14 | 108.294 | |
H9 | C7 | C14 | 108.312 | C10 | C14 | H15 | 108.197 | |
H11 | C10 | H12 | 108.665 | H11 | C10 | H13 | 107.765 | |
H11 | C10 | C14 | 110.782 | H12 | C10 | H13 | 108.063 | |
H12 | C10 | C14 | 110.169 | H13 | C10 | C14 | 111.298 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.426 | |||
2 | H | 0.173 | |||
3 | H | 0.193 | |||
4 | N | -0.401 | |||
5 | H | 0.195 | |||
6 | H | 0.183 | |||
7 | C | -0.162 | |||
8 | H | 0.104 | |||
9 | H | 0.109 | |||
10 | C | -0.357 | |||
11 | H | 0.106 | |||
12 | H | 0.117 | |||
13 | H | 0.106 | |||
14 | C | -0.029 | |||
15 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
0.935 | 1.046 | 1.670 | 2.181 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.184 | -0.172 | -0.040 |
y | -0.172 | 8.416 | -0.028 |
z | -0.040 | -0.028 | 7.494 |
<r2> | 145.167 |
---|---|
(<r2>)1/2 | 12.049 |