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 | -250.471224 |
Energy at 298.15K | -250.482358 |
Nuclear repulsion energy | 236.065260 |
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 | 3376 | 3350 | 4.89 | |||
2 | A | 3093 | 3070 | 58.16 | |||
3 | A | 3065 | 3042 | 14.88 | |||
4 | A | 3021 | 2998 | 46.20 | |||
5 | A | 2981 | 2959 | 33.90 | |||
6 | A | 2972 | 2950 | 79.39 | |||
7 | A | 2951 | 2928 | 23.60 | |||
8 | A | 2916 | 2894 | 48.02 | |||
9 | A | 2912 | 2890 | 56.73 | |||
10 | A | 1667 | 1654 | 2.21 | |||
11 | A | 1491 | 1480 | 3.18 | |||
12 | A | 1486 | 1475 | 1.31 | |||
13 | A | 1481 | 1470 | 4.62 | |||
14 | A | 1469 | 1457 | 2.48 | |||
15 | A | 1405 | 1394 | 1.30 | |||
16 | A | 1369 | 1358 | 1.67 | |||
17 | A | 1345 | 1334 | 0.44 | |||
18 | A | 1341 | 1331 | 4.62 | |||
19 | A | 1301 | 1291 | 0.27 | |||
20 | A | 1239 | 1230 | 2.57 | |||
21 | A | 1205 | 1196 | 5.16 | |||
22 | A | 1184 | 1175 | 3.79 | |||
23 | A | 1094 | 1086 | 2.61 | |||
24 | A | 1067 | 1059 | 24.32 | |||
25 | A | 1016 | 1008 | 0.91 | |||
26 | A | 992 | 984 | 3.69 | |||
27 | A | 977 | 970 | 0.14 | |||
28 | A | 962 | 954 | 5.69 | |||
29 | A | 881 | 875 | 1.37 | |||
30 | A | 865 | 858 | 1.70 | |||
31 | A | 826 | 820 | 15.02 | |||
32 | A | 756 | 750 | 7.87 | |||
33 | A | 677 | 672 | 117.04 | |||
34 | A | 630 | 626 | 62.01 | |||
35 | A | 517 | 513 | 3.74 | |||
36 | A | 479 | 475 | 0.77 | |||
37 | A | 387 | 384 | 1.55 | |||
38 | A | 281 | 279 | 11.67 | |||
39 | A | 152 | 151 | 3.08 |
A | B | C |
---|---|---|
0.15850 | 0.15259 | 0.08514 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.519 | 2.060 | 0.144 |
C2 | -0.842 | 1.201 | 0.055 |
H3 | 0.905 | 2.403 | -0.084 |
C4 | 0.493 | 1.387 | -0.053 |
H5 | 2.364 | 0.442 | 0.518 |
H6 | 1.883 | 0.131 | -1.154 |
C7 | 1.484 | 0.230 | -0.122 |
H8 | 0.704 | -1.115 | 1.418 |
H9 | 1.435 | -1.974 | 0.041 |
C10 | 0.811 | -1.107 | 0.318 |
H11 | -2.343 | -0.233 | -0.601 |
H12 | -1.893 | -0.377 | 1.103 |
C13 | -1.481 | -0.186 | 0.090 |
H14 | -0.496 | -1.420 | -1.281 |
N15 | -0.548 | -1.296 | -0.261 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0970 | 2.4586 | 2.1302 | 4.2225 | 4.1203 | 3.5268 | 4.0799 | 5.0003 | 3.9356 | 2.5481 | 2.6459 | 2.2465 | 3.8968 | 3.5168 | C2 | 1.0970 | 2.1250 | 1.3521 | 3.3266 | 3.1674 | 2.5272 | 3.1006 | 3.9068 | 2.8514 | 2.1771 | 2.1669 | 1.5272 | 2.9621 | 2.5342 | H3 | 2.4586 | 2.1250 | 1.0964 | 2.5167 | 2.6949 | 2.2494 | 3.8307 | 4.4101 | 3.5340 | 4.2149 | 4.1195 | 3.5246 | 4.2439 | 3.9781 | C4 | 2.1302 | 1.3521 | 1.0964 | 2.1721 | 2.1735 | 1.5258 | 2.9104 | 3.4916 | 2.5417 | 3.3118 | 3.1849 | 2.5278 | 3.2200 | 2.8858 | H5 | 4.2225 | 3.3266 | 2.5167 | 2.1721 | 1.7673 | 1.1081 | 2.4477 | 2.6314 | 2.2019 | 4.8843 | 4.3744 | 3.9187 | 3.8576 | 3.4794 | H6 | 4.1203 | 3.1674 | 2.6949 | 2.1735 | 1.7673 | 1.1108 | 3.0920 | 2.4616 | 2.2019 | 4.2774 | 4.4287 | 3.6004 | 2.8430 | 2.9572 | C7 | 3.5268 | 2.5272 | 2.2494 | 1.5258 | 1.1081 | 1.1108 | 2.1887 | 2.2097 | 1.5597 | 3.8845 | 3.6438 | 3.0015 | 2.8259 | 2.5451 | H8 | 4.0799 | 3.1006 | 3.8307 | 2.9104 | 2.4477 | 3.0920 | 2.1887 | 1.7794 | 1.1053 | 3.7594 | 2.7183 | 2.7204 | 2.9692 | 2.1021 | H9 | 5.0003 | 3.9068 | 4.4101 | 3.4916 | 2.6314 | 2.4616 | 2.2097 | 1.7794 | 1.1028 | 4.2085 | 3.8409 | 3.4206 | 2.4050 | 2.1174 | C10 | 3.9356 | 2.8514 | 3.5340 | 2.5417 | 2.2019 | 2.2019 | 1.5597 | 1.1053 | 1.1028 | 3.3994 | 2.9094 | 2.4810 | 2.0890 | 1.4899 | H11 | 2.5481 | 2.1771 | 4.2149 | 3.3118 | 4.8843 | 4.2774 | 3.8845 | 3.7594 | 4.2085 | 3.3994 | 1.7675 | 1.1054 | 2.2979 | 2.1130 | H12 | 2.6459 | 2.1669 | 4.1195 | 3.1849 | 4.3744 | 4.4287 | 3.6438 | 2.7183 | 3.8409 | 2.9094 | 1.7675 | 1.1104 | 2.9530 | 2.1244 | C13 | 2.2465 | 1.5272 | 3.5246 | 2.5278 | 3.9187 | 3.6004 | 3.0015 | 2.7204 | 3.4206 | 2.4810 | 1.1054 | 1.1104 | 2.0909 | 1.4919 | H14 | 3.8968 | 2.9621 | 4.2439 | 3.2200 | 3.8576 | 2.8430 | 2.8259 | 2.9692 | 2.4050 | 2.0890 | 2.2979 | 2.9530 | 2.0909 | 1.0286 | N15 | 3.5168 | 2.5342 | 3.9781 | 2.8858 | 3.4794 | 2.9572 | 2.5451 | 2.1021 | 2.1174 | 1.4899 | 2.1130 | 2.1244 | 1.4919 | 1.0286 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.510 | H1 | C2 | C13 | 116.806 | |
C2 | C4 | H3 | 120.067 | C2 | C4 | C7 | 122.725 | |
C2 | C13 | H11 | 110.552 | C2 | C13 | H12 | 109.464 | |
C2 | C13 | N15 | 114.141 | H3 | C4 | C7 | 117.206 | |
C4 | C2 | C13 | 122.671 | C4 | C7 | H5 | 110.103 | |
C4 | C7 | H6 | 110.058 | C4 | C7 | C10 | 110.922 | |
H5 | C7 | H6 | 105.589 | H5 | C7 | C10 | 110.098 | |
H6 | C7 | C10 | 109.939 | C7 | C10 | H8 | 109.234 | |
C7 | C10 | H9 | 111.019 | C7 | C10 | N15 | 113.126 | |
H8 | C10 | H9 | 107.380 | H8 | C10 | N15 | 107.265 | |
H9 | C10 | N15 | 108.592 | C10 | N15 | C13 | 112.621 | |
C10 | N15 | H14 | 110.758 | H11 | C13 | H12 | 105.815 | |
H11 | C13 | N15 | 107.958 | H12 | C13 | N15 | 108.559 | |
C13 | N15 | H14 | 110.764 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.087 | |||
2 | C | -0.075 | |||
3 | H | 0.090 | |||
4 | C | -0.063 | |||
5 | H | 0.113 | |||
6 | H | 0.116 | |||
7 | C | -0.263 | |||
8 | H | 0.129 | |||
9 | H | 0.116 | |||
10 | C | -0.119 | |||
11 | H | 0.122 | |||
12 | H | 0.136 | |||
13 | C | -0.162 | |||
14 | H | 0.252 | |||
15 | N | -0.479 |
x | y | z | Total | |
---|---|---|---|---|
0.471 | 0.764 | -0.631 | 1.097 | |
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> | 151.271 |
---|---|
(<r2>)1/2 | 12.299 |