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 | -284.152283 |
Energy at 298.15K | -284.162213 |
Nuclear repulsion energy | 241.037731 |
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 | 3788 | 3381 | 0.04 | |||
2 | A | 3580 | 3195 | 1.90 | |||
3 | A | 3486 | 3111 | 1.38 | |||
4 | A | 3484 | 3109 | 0.76 | |||
5 | A | 3482 | 3107 | 1.64 | |||
6 | A | 3477 | 3103 | 1.51 | |||
7 | A | 3351 | 2991 | 4.80 | |||
8 | A | 3313 | 2957 | 2.38 | |||
9 | A | 3310 | 2954 | 2.41 | |||
10 | A | 1866 | 1665 | 59.28 | |||
11 | A | 1763 | 1573 | 13.98 | |||
12 | A | 1690 | 1508 | 5.36 | |||
13 | A | 1685 | 1504 | 3.87 | |||
14 | A | 1679 | 1498 | 1.30 | |||
15 | A | 1677 | 1496 | 1.69 | |||
16 | A | 1577 | 1407 | 1.67 | |||
17 | A | 1561 | 1393 | 0.24 | |||
18 | A | 1470 | 1312 | 2.20 | |||
19 | A | 1449 | 1293 | 6.38 | |||
20 | A | 1314 | 1172 | 61.20 | |||
21 | A | 1282 | 1144 | 33.90 | |||
22 | A | 1225 | 1093 | 1.08 | |||
23 | A | 1185 | 1057 | 19.40 | |||
24 | A | 1125 | 1004 | 15.55 | |||
25 | A | 1054 | 941 | 1.00 | |||
26 | A | 1018 | 908 | 2.31 | |||
27 | A | 971 | 867 | 2.38 | |||
28 | A | 781 | 697 | 14.34 | |||
29 | A | 688 | 614 | 40.10 | |||
30 | A | 627 | 559 | 102.46 | |||
31 | A | 541 | 483 | 80.77 | |||
32 | A | 464 | 414 | 13.50 | |||
33 | A | 400 | 357 | 35.09 | |||
34 | A | 336 | 300 | 7.32 | |||
35 | A | 281 | 251 | 4.55 | |||
36 | A | 227 | 203 | 0.49 | |||
37 | A | 212 | 189 | 0.24 | |||
38 | A | 174 | 155 | 0.78 | |||
39 | A | 44 | 39 | 2.08 |
A | B | C |
---|---|---|
0.15292 | 0.09512 | 0.07053 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.632 | -0.994 | -0.373 |
H2 | -1.336 | -1.744 | -1.122 |
H3 | -1.614 | -1.471 | 0.619 |
H4 | -2.660 | -0.666 | -0.590 |
C5 | -1.130 | 1.357 | 0.566 |
H6 | -0.418 | 2.196 | 0.552 |
H7 | -1.204 | 0.980 | 1.597 |
C8 | -0.656 | 0.221 | -0.397 |
H9 | -0.613 | 0.630 | -1.425 |
N10 | 1.817 | 0.737 | -0.332 |
H11 | 2.780 | 0.318 | -0.333 |
H12 | 1.639 | 1.218 | -1.247 |
C13 | 0.799 | -0.252 | 0.007 |
O14 | 1.067 | -1.293 | 0.650 |
H15 | -2.120 | 1.729 | 0.259 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1006 | 1.1004 | 1.1007 | 2.5806 | 3.5363 | 2.8215 | 1.5578 | 2.1868 | 3.8592 | 4.6027 | 4.0445 | 2.5696 | 2.9013 | 2.8368 | H2 | 1.1006 | 1.7831 | 1.7877 | 3.5368 | 4.3787 | 3.8514 | 2.2018 | 2.5007 | 4.0899 | 4.6711 | 4.2009 | 2.8391 | 3.0195 | 3.8182 | H3 | 1.1004 | 1.7831 | 1.7899 | 2.8700 | 3.8582 | 2.6713 | 2.1936 | 3.0974 | 4.1898 | 4.8387 | 4.6150 | 2.7718 | 2.6869 | 3.2594 | H4 | 1.1007 | 1.7877 | 1.7899 | 2.7874 | 3.8109 | 3.1006 | 2.1992 | 2.5622 | 4.6988 | 5.5337 | 4.7395 | 3.5342 | 3.9773 | 2.5970 | C5 | 2.5806 | 3.5368 | 2.8700 | 2.7874 | 1.1007 | 1.1006 | 1.5634 | 2.1816 | 3.1428 | 4.1441 | 3.3130 | 2.5735 | 3.4435 | 1.1013 | H6 | 3.5363 | 4.3787 | 3.8582 | 3.8109 | 1.1007 | 1.7860 | 2.2050 | 2.5297 | 2.8119 | 3.8125 | 2.9028 | 2.7879 | 3.7936 | 1.7897 | H7 | 2.8215 | 3.8514 | 2.6713 | 3.1006 | 1.1006 | 1.7860 | 2.2038 | 3.0994 | 3.5933 | 4.4763 | 4.0292 | 2.8392 | 3.3504 | 1.7863 | C8 | 1.5578 | 2.2018 | 2.1936 | 2.1992 | 1.5634 | 2.2050 | 2.2038 | 1.1070 | 2.5278 | 3.4381 | 2.6434 | 1.5827 | 2.5215 | 2.2016 | H9 | 2.1868 | 2.5007 | 3.0974 | 2.5622 | 2.1816 | 2.5297 | 3.0994 | 1.1070 | 2.6669 | 3.5779 | 2.3347 | 2.1961 | 3.2904 | 2.5123 | N10 | 3.8592 | 4.0899 | 4.1898 | 4.6988 | 3.1428 | 2.8119 | 3.5933 | 2.5278 | 2.6669 | 1.0497 | 1.0490 | 1.4596 | 2.3770 | 4.1031 | H11 | 4.6027 | 4.6711 | 4.8387 | 5.5337 | 4.1441 | 3.8125 | 4.4763 | 3.4381 | 3.5779 | 1.0497 | 1.7164 | 2.0891 | 2.5489 | 5.1331 | H12 | 4.0445 | 4.2009 | 4.6150 | 4.7395 | 3.3130 | 2.9028 | 4.0292 | 2.6434 | 2.3347 | 1.0490 | 1.7164 | 2.1073 | 3.1991 | 4.0820 | C13 | 2.5696 | 2.8391 | 2.7718 | 3.5342 | 2.5735 | 2.7879 | 2.8392 | 1.5827 | 2.1961 | 1.4596 | 2.0891 | 2.1073 | 1.2526 | 3.5366 | O14 | 2.9013 | 3.0195 | 2.6869 | 3.9773 | 3.4435 | 3.7936 | 3.3504 | 2.5215 | 3.2904 | 2.3770 | 2.5489 | 3.1991 | 1.2526 | 4.4092 | H15 | 2.8368 | 3.8182 | 3.2594 | 2.5970 | 1.1013 | 1.7897 | 1.7863 | 2.2016 | 2.5123 | 4.1031 | 5.1331 | 4.0820 | 3.5366 | 4.4092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.544 | C1 | C8 | H9 | 109.126 | |
C1 | C8 | C13 | 109.809 | H2 | C1 | H3 | 108.223 | |
H2 | C1 | H4 | 108.611 | H2 | C1 | C8 | 110.659 | |
H3 | C1 | H4 | 108.816 | H3 | C1 | C8 | 110.024 | |
H4 | C1 | C8 | 110.448 | C5 | C8 | H9 | 108.349 | |
C5 | C8 | C13 | 109.770 | H6 | C5 | H7 | 108.453 | |
H6 | C5 | C8 | 110.518 | H6 | C5 | H15 | 108.734 | |
H7 | C5 | C8 | 110.426 | H7 | C5 | H15 | 108.436 | |
C8 | C5 | H15 | 110.214 | C8 | C13 | N10 | 112.315 | |
C8 | C13 | O14 | 125.170 | H9 | C8 | C13 | 108.167 | |
N10 | C13 | O14 | 122.236 | H11 | N10 | H12 | 109.736 | |
H11 | N10 | C13 | 111.677 | H12 | N10 | C13 | 113.273 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.218 | |||
2 | H | 0.074 | |||
3 | H | 0.082 | |||
4 | H | 0.072 | |||
5 | C | -0.218 | |||
6 | H | 0.079 | |||
7 | H | 0.078 | |||
8 | C | -0.061 | |||
9 | H | 0.065 | |||
10 | N | -0.376 | |||
11 | H | 0.185 | |||
12 | H | 0.180 | |||
13 | C | 0.203 | |||
14 | O | -0.219 | |||
15 | H | 0.073 |
x | y | z | Total | |
---|---|---|---|---|
0.058 | 1.178 | -1.983 | 2.308 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.932 | 0.135 | -0.025 |
y | 0.135 | 4.502 | -0.770 |
z | -0.025 | -0.770 | 3.439 |
<r2> | 179.694 |
---|---|
(<r2>)1/2 | 13.405 |