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 | -249.165106 |
Energy at 298.15K | -249.176415 |
Nuclear repulsion energy | 239.099663 |
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 | 3439 | 3290 | 0.88 | |||
2 | A | 3198 | 3059 | 31.50 | |||
3 | A | 3171 | 3034 | 6.46 | |||
4 | A | 3129 | 2994 | 27.72 | |||
5 | A | 3095 | 2961 | 18.15 | |||
6 | A | 3088 | 2955 | 42.69 | |||
7 | A | 3072 | 2939 | 18.29 | |||
8 | A | 3042 | 2910 | 31.20 | |||
9 | A | 3039 | 2907 | 29.09 | |||
10 | A | 1737 | 1662 | 0.99 | |||
11 | A | 1529 | 1462 | 5.73 | |||
12 | A | 1525 | 1459 | 4.42 | |||
13 | A | 1518 | 1452 | 10.00 | |||
14 | A | 1508 | 1443 | 2.72 | |||
15 | A | 1442 | 1379 | 0.44 | |||
16 | A | 1401 | 1341 | 0.92 | |||
17 | A | 1384 | 1325 | 2.65 | |||
18 | A | 1371 | 1312 | 2.22 | |||
19 | A | 1340 | 1282 | 0.37 | |||
20 | A | 1288 | 1232 | 3.92 | |||
21 | A | 1246 | 1192 | 6.80 | |||
22 | A | 1230 | 1177 | 2.80 | |||
23 | A | 1125 | 1077 | 5.45 | |||
24 | A | 1117 | 1069 | 17.61 | |||
25 | A | 1055 | 1009 | 2.30 | |||
26 | A | 1024 | 979 | 0.26 | |||
27 | A | 1014 | 970 | 4.74 | |||
28 | A | 978 | 936 | 4.72 | |||
29 | A | 905 | 866 | 2.07 | |||
30 | A | 891 | 852 | 3.72 | |||
31 | A | 858 | 821 | 16.41 | |||
32 | A | 773 | 739 | 15.93 | |||
33 | A | 726 | 694 | 149.33 | |||
34 | A | 656 | 628 | 35.52 | |||
35 | A | 524 | 501 | 2.59 | |||
36 | A | 474 | 453 | 1.01 | |||
37 | A | 395 | 378 | 1.86 | |||
38 | A | 291 | 279 | 10.54 | |||
39 | A | 160 | 153 | 1.89 |
A | B | C |
---|---|---|
0.16271 | 0.15651 | 0.08801 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.494 | 2.039 | 0.148 |
C2 | -0.826 | 1.186 | 0.062 |
H3 | 0.899 | 2.368 | -0.107 |
C4 | 0.488 | 1.364 | -0.061 |
H5 | 2.329 | 0.432 | 0.528 |
H6 | 1.856 | 0.103 | -1.140 |
C7 | 1.468 | 0.215 | -0.118 |
H8 | 0.626 | -1.057 | 1.415 |
H9 | 1.412 | -1.957 | 0.105 |
C10 | 0.786 | -1.090 | 0.332 |
H11 | -2.329 | -0.221 | -0.567 |
H12 | -1.825 | -0.397 | 1.112 |
C13 | -1.459 | -0.188 | 0.098 |
H14 | -0.443 | -1.304 | -1.315 |
N15 | -0.539 | -1.276 | -0.295 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0864 | 2.4289 | 2.1036 | 4.1638 | 4.0778 | 3.4886 | 3.9606 | 4.9413 | 3.8761 | 2.5132 | 2.6412 | 2.2282 | 3.7971 | 3.4779 | C2 | 1.0864 | 2.0984 | 1.3317 | 3.2770 | 3.1327 | 2.4980 | 2.9955 | 3.8592 | 2.8027 | 2.1523 | 2.1466 | 1.5134 | 2.8710 | 2.5042 | H3 | 2.4289 | 2.0984 | 1.0861 | 2.4891 | 2.6669 | 2.2270 | 3.7583 | 4.3610 | 3.4882 | 4.1635 | 4.0690 | 3.4839 | 4.0920 | 3.9221 | C4 | 2.1036 | 1.3317 | 1.0861 | 2.1457 | 2.1512 | 1.5116 | 2.8390 | 3.4517 | 2.5036 | 3.2712 | 3.1349 | 2.4948 | 3.0916 | 2.8423 | H5 | 4.1638 | 3.2770 | 2.4891 | 2.1457 | 1.7638 | 1.0968 | 2.4296 | 2.5934 | 2.1757 | 4.8282 | 4.2756 | 3.8615 | 3.7535 | 3.4374 | H6 | 4.0778 | 3.1327 | 2.6669 | 2.1512 | 1.7638 | 1.0992 | 3.0641 | 2.4481 | 2.1766 | 4.2365 | 4.3447 | 3.5507 | 2.7016 | 2.8903 | C7 | 3.4886 | 2.4980 | 2.2270 | 1.5116 | 1.0968 | 1.0992 | 2.1628 | 2.1846 | 1.5402 | 3.8481 | 3.5684 | 2.9625 | 2.7193 | 2.5068 | H8 | 3.9606 | 2.9955 | 3.7583 | 2.8390 | 2.4296 | 3.0641 | 2.1628 | 1.7734 | 1.0951 | 3.6546 | 2.5563 | 2.6144 | 2.9423 | 2.0810 | H9 | 4.9413 | 3.8592 | 4.3610 | 3.4517 | 2.5934 | 2.4481 | 2.1846 | 1.7734 | 1.0933 | 4.1782 | 3.7319 | 3.3720 | 2.4258 | 2.1051 | C10 | 3.8761 | 2.8027 | 3.4882 | 2.5036 | 2.1757 | 2.1766 | 1.5402 | 1.0951 | 1.0933 | 3.3562 | 2.8119 | 2.4305 | 2.0663 | 1.4779 | H11 | 2.5132 | 2.1523 | 4.1635 | 3.2712 | 4.8282 | 4.2365 | 3.8481 | 3.6546 | 4.1782 | 3.3562 | 1.7618 | 1.0953 | 2.2993 | 2.0947 | H12 | 2.6412 | 2.1466 | 4.0690 | 3.1349 | 4.2756 | 4.3447 | 3.5684 | 2.5563 | 3.7319 | 2.8119 | 1.7618 | 1.0984 | 2.9365 | 2.0991 | C13 | 2.2282 | 1.5134 | 3.4839 | 2.4948 | 3.8615 | 3.5507 | 2.9625 | 2.6144 | 3.3720 | 2.4305 | 1.0953 | 1.0984 | 2.0670 | 1.4775 | H14 | 3.7971 | 2.8710 | 4.0920 | 3.0916 | 3.7535 | 2.7016 | 2.7193 | 2.9423 | 2.4258 | 2.0663 | 2.2993 | 2.9365 | 2.0670 | 1.0247 | N15 | 3.4779 | 2.5042 | 3.9221 | 2.8423 | 3.4374 | 2.8903 | 2.5068 | 2.0810 | 2.1051 | 1.4779 | 2.0947 | 2.0991 | 1.4775 | 1.0247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.566 | H1 | C2 | C13 | 117.028 | |
C2 | C4 | H3 | 120.092 | C2 | C4 | C7 | 122.818 | |
C2 | C13 | H11 | 110.154 | C2 | C13 | H12 | 109.525 | |
C2 | C13 | N15 | 113.706 | H3 | C4 | C7 | 117.082 | |
C4 | C2 | C13 | 122.405 | C4 | C7 | H5 | 109.669 | |
C4 | C7 | H6 | 109.965 | C4 | C7 | C10 | 110.239 | |
H5 | C7 | H6 | 106.868 | H5 | C7 | C10 | 110.054 | |
H6 | C7 | C10 | 109.987 | C7 | C10 | H8 | 109.141 | |
C7 | C10 | H9 | 110.967 | C7 | C10 | N15 | 112.305 | |
H8 | C10 | H9 | 108.259 | H8 | C10 | N15 | 107.010 | |
H9 | C10 | N15 | 109.004 | C10 | N15 | C13 | 110.653 | |
C10 | N15 | H14 | 109.996 | H11 | C13 | H12 | 106.852 | |
H11 | C13 | N15 | 108.095 | H12 | C13 | N15 | 108.262 | |
C13 | N15 | H14 | 110.085 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.199 | |||
2 | C | -0.211 | |||
3 | H | 0.203 | |||
4 | C | -0.176 | |||
5 | H | 0.216 | |||
6 | H | 0.216 | |||
7 | C | -0.485 | |||
8 | H | 0.227 | |||
9 | H | 0.219 | |||
10 | C | -0.270 | |||
11 | H | 0.223 | |||
12 | H | 0.234 | |||
13 | C | -0.311 | |||
14 | H | 0.279 | |||
15 | N | -0.563 |
x | y | z | Total | |
---|---|---|---|---|
0.514 | 0.867 | -0.502 | 1.126 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.707 | -0.116 | -0.249 |
y | -0.116 | 7.507 | 0.113 |
z | -0.249 | 0.113 | 5.830 |
<r2> | 147.193 |
---|---|
(<r2>)1/2 | 12.132 |