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 | -287.638712 |
Energy at 298.15K | -287.648946 |
HF Energy | -287.638712 |
Nuclear repulsion energy | 239.770365 |
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 | 3765 | 3619 | 36.99 | |||
2 | A | 3625 | 3484 | 35.52 | |||
3 | A | 3120 | 2999 | 37.61 | |||
4 | A | 3118 | 2997 | 39.39 | |||
5 | A | 3093 | 2972 | 4.88 | |||
6 | A | 3067 | 2948 | 14.65 | |||
7 | A | 3058 | 2939 | 22.12 | |||
8 | A | 3038 | 2920 | 26.82 | |||
9 | A | 3028 | 2910 | 12.94 | |||
10 | A | 1802 | 1732 | 301.54 | |||
11 | A | 1618 | 1555 | 125.09 | |||
12 | A | 1503 | 1445 | 8.24 | |||
13 | A | 1493 | 1435 | 7.90 | |||
14 | A | 1486 | 1429 | 2.85 | |||
15 | A | 1458 | 1401 | 9.12 | |||
16 | A | 1422 | 1367 | 84.64 | |||
17 | A | 1408 | 1353 | 2.17 | |||
18 | A | 1362 | 1309 | 34.73 | |||
19 | A | 1322 | 1270 | 19.33 | |||
20 | A | 1265 | 1215 | 40.22 | |||
21 | A | 1248 | 1200 | 2.62 | |||
22 | A | 1143 | 1099 | 0.52 | |||
23 | A | 1118 | 1074 | 1.36 | |||
24 | A | 1085 | 1043 | 0.71 | |||
25 | A | 1063 | 1022 | 2.53 | |||
26 | A | 940 | 903 | 2.58 | |||
27 | A | 886 | 852 | 0.71 | |||
28 | A | 851 | 818 | 3.14 | |||
29 | A | 750 | 720 | 6.29 | |||
30 | A | 664 | 638 | 4.16 | |||
31 | A | 616 | 592 | 11.76 | |||
32 | A | 520 | 500 | 4.60 | |||
33 | A | 427 | 411 | 2.04 | |||
34 | A | 343 | 330 | 2.71 | |||
35 | A | 246 | 236 | 0.14 | |||
36 | A | 182 | 175 | 8.34 | |||
37 | A | 167 | 160 | 178.98 | |||
38 | A | 86 | 83 | 1.02 | |||
39 | A | 19 | 18 | 3.55 |
A | B | C |
---|---|---|
0.29250 | 0.06167 | 0.05293 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.705 | -0.034 | 0.011 |
H2 | 2.892 | -1.109 | 0.026 |
H3 | 3.426 | 0.427 | -0.664 |
H4 | 2.883 | 0.354 | 1.016 |
C5 | 1.269 | 0.259 | -0.430 |
H6 | 1.103 | 1.336 | -0.457 |
H7 | 1.114 | -0.128 | -1.439 |
C8 | 0.235 | -0.392 | 0.507 |
H9 | 0.395 | 0.005 | 1.516 |
H10 | 0.395 | -1.467 | 0.535 |
N11 | -1.578 | 1.173 | -0.017 |
H12 | -2.559 | 1.198 | -0.272 |
H13 | -1.438 | 1.710 | 0.833 |
C14 | -1.178 | -0.160 | 0.082 |
O15 | -1.919 | -1.071 | -0.250 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | N11 | H12 | H13 | C14 | O15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0911 | 1.0905 | 1.0914 | 1.5302 | 2.1592 | 2.1550 | 2.5441 | 2.7572 | 2.7686 | 4.4499 | 5.4133 | 4.5700 | 3.8851 | 4.7462 | H2 | 1.0911 | 1.7666 | 1.7669 | 2.1711 | 3.0678 | 2.5040 | 2.7938 | 3.1146 | 2.5740 | 5.0192 | 5.9265 | 5.2301 | 4.1793 | 4.8195 | H3 | 1.0905 | 1.7666 | 1.7664 | 2.1757 | 2.5026 | 2.5013 | 3.4961 | 3.7575 | 3.7705 | 5.1006 | 6.0468 | 5.2487 | 4.7005 | 5.5669 | H4 | 1.0914 | 1.7669 | 1.7664 | 2.1686 | 2.5102 | 3.0639 | 2.7977 | 2.5621 | 3.1213 | 4.6519 | 5.6553 | 4.5328 | 4.1983 | 5.1669 | C5 | 1.5302 | 2.1711 | 2.1757 | 2.1686 | 1.0897 | 1.0918 | 1.5400 | 2.1488 | 2.1629 | 3.0189 | 3.9447 | 3.3215 | 2.5350 | 3.4600 | H6 | 2.1592 | 3.0678 | 2.5026 | 2.5102 | 1.0897 | 1.7626 | 2.1607 | 2.4836 | 3.0571 | 2.7224 | 3.6692 | 2.8750 | 2.7807 | 3.8697 | H7 | 2.1550 | 2.5040 | 2.5013 | 3.0639 | 1.0918 | 1.7626 | 2.1510 | 3.0441 | 2.4912 | 3.3104 | 4.0751 | 3.8799 | 2.7502 | 3.3914 | C8 | 2.5441 | 2.7938 | 3.4961 | 2.7977 | 1.5400 | 2.1607 | 2.1510 | 1.0963 | 1.0877 | 2.4516 | 3.3077 | 2.7066 | 1.4934 | 2.3825 | H9 | 2.7572 | 3.1146 | 3.7575 | 2.5621 | 2.1488 | 2.4836 | 3.0441 | 1.0963 | 1.7696 | 2.7580 | 3.6529 | 2.5950 | 2.1346 | 3.1037 | H10 | 2.7686 | 2.5740 | 3.7705 | 3.1213 | 2.1629 | 3.0571 | 2.4912 | 1.0877 | 1.7696 | 3.3415 | 4.0594 | 3.6805 | 2.0941 | 2.4752 | N11 | 4.4499 | 5.0192 | 5.1006 | 4.6519 | 3.0189 | 2.7224 | 3.3104 | 2.4516 | 2.7580 | 3.3415 | 1.0132 | 1.0158 | 1.3953 | 2.2816 | H12 | 5.4133 | 5.9265 | 6.0468 | 5.6553 | 3.9447 | 3.6692 | 4.0751 | 3.3077 | 3.6529 | 4.0594 | 1.0132 | 1.6548 | 1.9694 | 2.3582 | H13 | 4.5700 | 5.2301 | 5.2487 | 4.5328 | 3.3215 | 2.8750 | 3.8799 | 2.7066 | 2.5950 | 3.6805 | 1.0158 | 1.6548 | 2.0325 | 3.0235 | C14 | 3.8851 | 4.1793 | 4.7005 | 4.1983 | 2.5350 | 2.7807 | 2.7502 | 1.4934 | 2.1346 | 2.0941 | 1.3953 | 1.9694 | 2.0325 | 1.2208 | O15 | 4.7462 | 4.8195 | 5.5669 | 5.1669 | 3.4600 | 3.8697 | 3.3914 | 2.3825 | 3.1037 | 2.4752 | 2.2816 | 2.3582 | 3.0235 | 1.2208 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.870 | C1 | C5 | H7 | 109.407 | |
C1 | C5 | C8 | 111.920 | H2 | C1 | H3 | 108.154 | |
H2 | C1 | H4 | 108.107 | H2 | C1 | C5 | 110.723 | |
H3 | C1 | H4 | 108.112 | H3 | C1 | C5 | 111.131 | |
H4 | C1 | C5 | 110.506 | C5 | C8 | H9 | 108.012 | |
C5 | C8 | H10 | 109.603 | C5 | C8 | C14 | 113.375 | |
H6 | C5 | H7 | 107.802 | H6 | C5 | C8 | 109.311 | |
H7 | C5 | C8 | 108.430 | C8 | C14 | N11 | 116.102 | |
C8 | C14 | O15 | 122.440 | H9 | C8 | H10 | 108.241 | |
H9 | C8 | C14 | 110.088 | H10 | C8 | C14 | 107.414 | |
N11 | C14 | O15 | 121.273 | H12 | N11 | H13 | 109.283 | |
H12 | N11 | C14 | 108.672 | H13 | N11 | C14 | 113.992 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.300 | |||
2 | H | 0.090 | |||
3 | H | 0.104 | |||
4 | H | 0.087 | |||
5 | C | -0.159 | |||
6 | H | 0.095 | |||
7 | H | 0.112 | |||
8 | C | -0.203 | |||
9 | H | 0.085 | |||
10 | H | 0.110 | |||
11 | N | -0.224 | |||
12 | H | 0.158 | |||
13 | H | 0.157 | |||
14 | C | 0.223 | |||
15 | O | -0.333 |
x | y | z | Total | |
---|---|---|---|---|
-0.273 | 3.563 | -0.099 | 3.575 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.435 | -0.323 | 0.148 |
y | -0.323 | 8.825 | -0.018 |
z | 0.148 | -0.018 | 6.815 |
<r2> | 215.735 |
---|---|
(<r2>)1/2 | 14.688 |