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 | -287.796621 |
Energy at 298.15K | -287.806997 |
Nuclear repulsion energy | 247.941817 |
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 | 3793 | 3610 | 44.75 | |||
2 | A | 3645 | 3469 | 40.78 | |||
3 | A | 3167 | 3015 | 25.32 | |||
4 | A | 3164 | 3012 | 2.85 | |||
5 | A | 3150 | 2998 | 37.62 | |||
6 | A | 3148 | 2996 | 15.22 | |||
7 | A | 3071 | 2923 | 17.24 | |||
8 | A | 3068 | 2920 | 35.67 | |||
9 | A | 3057 | 2909 | 35.78 | |||
10 | A | 1803 | 1716 | 326.17 | |||
11 | A | 1633 | 1555 | 132.47 | |||
12 | A | 1524 | 1450 | 21.50 | |||
13 | A | 1509 | 1436 | 12.15 | |||
14 | A | 1499 | 1426 | 2.61 | |||
15 | A | 1493 | 1421 | 1.86 | |||
16 | A | 1434 | 1365 | 75.84 | |||
17 | A | 1420 | 1351 | 4.56 | |||
18 | A | 1403 | 1335 | 7.09 | |||
19 | A | 1338 | 1274 | 0.76 | |||
20 | A | 1293 | 1230 | 97.18 | |||
21 | A | 1204 | 1146 | 3.70 | |||
22 | A | 1141 | 1086 | 5.40 | |||
23 | A | 1138 | 1083 | 0.33 | |||
24 | A | 1067 | 1015 | 8.08 | |||
25 | A | 984 | 937 | 0.31 | |||
26 | A | 937 | 892 | 2.13 | |||
27 | A | 934 | 889 | 2.85 | |||
28 | A | 779 | 742 | 3.90 | |||
29 | A | 769 | 732 | 2.74 | |||
30 | A | 619 | 589 | 5.86 | |||
31 | A | 598 | 569 | 13.88 | |||
32 | A | 478 | 455 | 2.74 | |||
33 | A | 327 | 311 | 1.05 | |||
34 | A | 289 | 275 | 4.68 | |||
35 | A | 250 | 238 | 121.43 | |||
36 | A | 242 | 231 | 5.60 | |||
37 | A | 235 | 224 | 71.02 | |||
38 | A | 214 | 204 | 16.64 | |||
39 | A | 30 | 29 | 8.02 |
A | B | C |
---|---|---|
0.16457 | 0.08743 | 0.08460 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.352 | 1.265 | -0.011 |
H2 | 0.843 | 2.174 | -0.344 |
H3 | 1.409 | 1.289 | 1.080 |
H4 | 2.368 | 1.276 | -0.414 |
C5 | 1.355 | -1.262 | -0.034 |
H6 | 0.849 | -2.166 | -0.384 |
H7 | 1.411 | -1.306 | 1.057 |
C8 | 0.614 | 0.004 | -0.467 |
H9 | 0.538 | 0.014 | -1.562 |
N10 | -1.818 | 0.008 | -0.757 |
H11 | -2.760 | 0.005 | -0.401 |
H12 | -1.671 | 0.019 | -1.750 |
C13 | -0.788 | -0.002 | 0.133 |
O14 | -0.978 | -0.016 | 1.340 |
H15 | 2.371 | -1.263 | -0.436 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0935 | 1.0924 | 1.0934 | 2.5267 | 3.4873 | 2.7840 | 1.5300 | 2.1517 | 3.4898 | 4.3178 | 3.7027 | 2.4908 | 2.9823 | 2.7587 | H2 | 1.0935 | 1.7693 | 1.7709 | 3.4873 | 4.3397 | 3.7936 | 2.1848 | 2.4977 | 3.4552 | 4.2058 | 3.5968 | 2.7610 | 3.3089 | 3.7623 | H3 | 1.0924 | 1.7693 | 1.7752 | 2.7837 | 3.7935 | 2.5949 | 2.1620 | 3.0594 | 3.9273 | 4.6066 | 4.3708 | 2.7185 | 2.7332 | 3.1204 | H4 | 1.0934 | 1.7709 | 1.7752 | 2.7590 | 3.7624 | 3.1215 | 2.1674 | 2.5014 | 4.3867 | 5.2830 | 4.4356 | 3.4488 | 3.9930 | 2.5392 | C5 | 2.5267 | 3.4873 | 2.7837 | 2.7590 | 1.0935 | 1.0924 | 1.5299 | 2.1518 | 3.4928 | 4.3207 | 3.7067 | 2.4911 | 2.9802 | 1.0934 | H6 | 3.4873 | 4.3397 | 3.7935 | 3.7624 | 1.0935 | 1.7693 | 2.1847 | 2.4975 | 3.4606 | 4.2111 | 3.6040 | 2.7618 | 3.3062 | 1.7709 | H7 | 2.7840 | 3.7936 | 2.5949 | 3.1215 | 1.0924 | 1.7693 | 2.1619 | 3.0594 | 3.9295 | 4.6088 | 4.3739 | 2.7183 | 2.7303 | 1.7752 | C8 | 1.5300 | 2.1848 | 2.1620 | 2.1674 | 1.5299 | 2.1847 | 2.1619 | 1.0975 | 2.4484 | 3.3740 | 2.6200 | 1.5246 | 2.4081 | 2.1673 | H9 | 2.1517 | 2.4977 | 3.0594 | 2.5014 | 2.1518 | 2.4975 | 3.0594 | 1.0975 | 2.4894 | 3.4962 | 2.2167 | 2.1521 | 3.2741 | 2.5017 | N10 | 3.4898 | 3.4552 | 3.9273 | 4.3867 | 3.4928 | 3.4606 | 3.9295 | 2.4484 | 2.4894 | 1.0071 | 1.0043 | 1.3610 | 2.2586 | 4.3893 | H11 | 4.3178 | 4.2058 | 4.6066 | 5.2830 | 4.3207 | 4.2111 | 4.6088 | 3.3740 | 3.4962 | 1.0071 | 1.7339 | 2.0429 | 2.4911 | 5.2855 | H12 | 3.7027 | 3.5968 | 4.3708 | 4.4356 | 3.7067 | 3.6040 | 4.3739 | 2.6200 | 2.2167 | 1.0043 | 1.7339 | 2.0800 | 3.1669 | 4.4393 | C13 | 2.4908 | 2.7610 | 2.7185 | 3.4488 | 2.4911 | 2.7618 | 2.7183 | 1.5246 | 2.1521 | 1.3610 | 2.0429 | 2.0800 | 1.2218 | 3.4489 | O14 | 2.9823 | 3.3089 | 2.7332 | 3.9930 | 2.9802 | 3.3062 | 2.7303 | 2.4081 | 3.2741 | 2.2586 | 2.4911 | 3.1669 | 1.2218 | 3.9912 | H15 | 2.7587 | 3.7623 | 3.1204 | 2.5392 | 1.0934 | 1.7709 | 1.7752 | 2.1673 | 2.5017 | 4.3893 | 5.2855 | 4.4393 | 3.4489 | 3.9912 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 111.333 | C1 | C8 | H9 | 108.846 | |
C1 | C8 | C13 | 109.262 | H2 | C1 | H3 | 108.073 | |
H2 | C1 | H4 | 108.141 | H2 | C1 | C8 | 111.690 | |
H3 | C1 | H4 | 108.605 | H3 | C1 | C8 | 109.939 | |
H4 | C1 | C8 | 110.304 | C5 | C8 | H9 | 108.856 | |
C5 | C8 | C13 | 109.281 | H6 | C5 | H7 | 108.070 | |
H6 | C5 | C8 | 111.688 | H6 | C5 | H15 | 108.141 | |
H7 | C5 | C8 | 109.938 | H7 | C5 | H15 | 108.610 | |
C8 | C5 | H15 | 110.305 | C8 | C13 | N10 | 115.982 | |
C8 | C13 | O14 | 122.138 | H9 | C8 | C13 | 109.233 | |
N10 | C13 | O14 | 121.880 | H11 | N10 | H12 | 119.101 | |
H11 | N10 | C13 | 118.477 | H12 | N10 | C13 | 122.422 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.637 | |||
2 | H | 0.169 | |||
3 | H | 0.198 | |||
4 | H | 0.164 | |||
5 | C | -0.637 | |||
6 | H | 0.169 | |||
7 | H | 0.198 | |||
8 | C | 0.182 | |||
9 | H | 0.134 | |||
10 | N | -0.567 | |||
11 | H | 0.334 | |||
12 | H | 0.309 | |||
13 | C | 0.327 | |||
14 | O | -0.505 | |||
15 | H | 0.164 |
x | y | z | Total | |
---|---|---|---|---|
-0.077 | 0.044 | -3.809 | 3.810 | |
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> | 172.767 |
---|---|
(<r2>)1/2 | 13.144 |