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 | -229.726015 |
Energy at 298.15K | -229.738450 |
Nuclear repulsion energy | 195.971396 |
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 | 3611 | 3458 | 0.36 | |||
2 | A | 3603 | 3451 | 0.31 | |||
3 | A | 3523 | 3374 | 0.82 | |||
4 | A | 3518 | 3369 | 0.44 | |||
5 | A | 3142 | 3009 | 23.97 | |||
6 | A | 3127 | 2995 | 27.85 | |||
7 | A | 3096 | 2965 | 27.07 | |||
8 | A | 3050 | 2921 | 29.41 | |||
9 | A | 3042 | 2913 | 29.50 | |||
10 | A | 2924 | 2801 | 75.47 | |||
11 | A | 1657 | 1586 | 2.01 | |||
12 | A | 1643 | 1574 | 55.64 | |||
13 | A | 1495 | 1431 | 1.94 | |||
14 | A | 1482 | 1419 | 4.59 | |||
15 | A | 1467 | 1405 | 0.41 | |||
16 | A | 1413 | 1353 | 0.86 | |||
17 | A | 1398 | 1339 | 15.29 | |||
18 | A | 1388 | 1329 | 2.75 | |||
19 | A | 1370 | 1312 | 9.36 | |||
20 | A | 1333 | 1277 | 10.56 | |||
21 | A | 1260 | 1207 | 1.07 | |||
22 | A | 1203 | 1152 | 3.74 | |||
23 | A | 1177 | 1127 | 6.27 | |||
24 | A | 1130 | 1082 | 11.76 | |||
25 | A | 1043 | 999 | 10.03 | |||
26 | A | 1027 | 983 | 1.33 | |||
27 | A | 959 | 919 | 9.11 | |||
28 | A | 905 | 867 | 89.23 | |||
29 | A | 878 | 841 | 62.36 | |||
30 | A | 838 | 803 | 80.83 | |||
31 | A | 794 | 760 | 80.52 | |||
32 | A | 488 | 467 | 1.47 | |||
33 | A | 457 | 438 | 18.75 | |||
34 | A | 360 | 345 | 29.49 | |||
35 | A | 354 | 339 | 21.11 | |||
36 | A | 255 | 244 | 6.17 | |||
37 | A | 234 | 224 | 32.69 | |||
38 | A | 218 | 209 | 14.91 | |||
39 | A | 117 | 112 | 6.65 |
A | B | C |
---|---|---|
0.26855 | 0.11813 | 0.09011 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.459 | 1.380 | -0.220 |
H2 | -0.321 | 1.899 | 0.166 |
H3 | 1.293 | 1.878 | 0.068 |
N4 | -2.039 | -0.138 | 0.020 |
H5 | -2.101 | 0.738 | -0.485 |
H6 | -2.171 | 0.074 | 1.003 |
C7 | -0.734 | -0.739 | -0.200 |
H8 | -0.734 | -1.742 | 0.239 |
H9 | -0.601 | -0.860 | -1.280 |
C10 | 1.766 | -0.662 | -0.036 |
H11 | 1.776 | -1.693 | 0.324 |
H12 | 1.881 | -0.670 | -1.123 |
H13 | 2.633 | -0.151 | 0.391 |
C14 | 0.470 | 0.033 | 0.344 |
H15 | 0.390 | 0.037 | 1.447 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0136 | 1.0135 | 2.9329 | 2.6531 | 3.1810 | 2.4312 | 3.3736 | 2.6954 | 2.4303 | 3.3864 | 2.6526 | 2.7277 | 1.4597 | 2.1415 | H2 | 1.0136 | 1.6171 | 2.6685 | 2.2229 | 2.7298 | 2.6944 | 3.6651 | 3.1276 | 3.3089 | 4.1616 | 3.6203 | 3.6022 | 2.0337 | 2.3686 | H3 | 1.0135 | 1.6171 | 3.8949 | 3.6235 | 4.0161 | 3.3209 | 4.1530 | 3.5926 | 2.5854 | 3.6126 | 2.8738 | 2.4528 | 2.0388 | 2.4710 | N4 | 2.9329 | 2.6685 | 3.8949 | 1.0129 | 1.0139 | 1.4535 | 2.0795 | 2.0687 | 3.8407 | 4.1302 | 4.1174 | 4.6865 | 2.5355 | 2.8222 | H5 | 2.6531 | 2.2229 | 3.6235 | 1.0129 | 1.6303 | 2.0326 | 2.9230 | 2.3316 | 4.1367 | 4.6467 | 4.2715 | 4.8960 | 2.7919 | 3.2293 | H6 | 3.1810 | 2.7298 | 4.0161 | 1.0139 | 1.6303 | 2.0431 | 2.4391 | 2.9241 | 4.1376 | 4.3773 | 4.6358 | 4.8481 | 2.7223 | 2.5994 | C7 | 2.4312 | 2.6944 | 3.3209 | 1.4535 | 2.0326 | 2.0431 | 1.0955 | 1.0950 | 2.5059 | 2.7351 | 2.7734 | 3.4684 | 1.5302 | 2.1395 | H8 | 3.3736 | 3.6651 | 4.1530 | 2.0795 | 2.9230 | 2.4391 | 1.0955 | 1.7617 | 2.7372 | 2.5115 | 3.1372 | 3.7273 | 2.1481 | 2.4269 | H9 | 2.6954 | 3.1276 | 3.5926 | 2.0687 | 2.3316 | 2.9241 | 1.0950 | 1.7617 | 2.6812 | 2.9857 | 2.4941 | 3.7090 | 2.1413 | 3.0374 | C10 | 2.4303 | 3.3089 | 2.5854 | 3.8407 | 4.1367 | 4.1376 | 2.5059 | 2.7372 | 2.6812 | 1.0924 | 1.0930 | 1.0935 | 1.5187 | 2.1405 | H11 | 3.3864 | 4.1616 | 3.6126 | 4.1302 | 4.6467 | 4.3773 | 2.7351 | 2.5115 | 2.9857 | 1.0924 | 1.7749 | 1.7657 | 2.1646 | 2.4853 | H12 | 2.6526 | 3.6203 | 2.8738 | 4.1174 | 4.2715 | 4.6358 | 2.7734 | 3.1372 | 2.4941 | 1.0930 | 1.7749 | 1.7688 | 2.1537 | 3.0544 | H13 | 2.7277 | 3.6022 | 2.4528 | 4.6865 | 4.8960 | 4.8481 | 3.4684 | 3.7273 | 3.7090 | 1.0935 | 1.7657 | 1.7688 | 2.1713 | 2.4865 | C14 | 1.4597 | 2.0337 | 2.0388 | 2.5355 | 2.7919 | 2.7223 | 1.5302 | 2.1481 | 2.1413 | 1.5187 | 2.1646 | 2.1537 | 2.1713 | 1.1057 | H15 | 2.1415 | 2.3686 | 2.4710 | 2.8222 | 3.2293 | 2.5994 | 2.1395 | 2.4269 | 3.0374 | 2.1405 | 2.4853 | 3.0544 | 2.4865 | 1.1057 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 108.789 | N1 | C14 | C10 | 109.349 | |
N1 | C14 | H15 | 112.453 | H2 | N1 | H3 | 105.833 | |
H2 | N1 | C14 | 109.300 | H3 | N1 | C14 | 109.734 | |
N4 | C7 | H8 | 108.515 | N4 | C7 | H9 | 107.701 | |
N4 | C7 | C14 | 116.352 | H5 | N4 | H6 | 107.100 | |
H5 | N4 | C7 | 109.701 | H6 | N4 | C7 | 110.526 | |
C7 | C14 | C10 | 110.548 | C7 | C14 | H15 | 107.427 | |
H8 | C7 | H9 | 107.076 | H8 | C7 | C14 | 108.663 | |
H9 | C7 | C14 | 108.167 | C10 | C14 | H15 | 108.265 | |
H11 | C10 | H12 | 108.617 | H11 | C10 | H13 | 107.756 | |
H11 | C10 | C14 | 110.934 | H12 | C10 | H13 | 107.989 | |
H12 | C10 | C14 | 110.032 | H13 | C10 | C14 | 111.408 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.544 | |||
2 | H | 0.224 | |||
3 | H | 0.236 | |||
4 | N | -0.549 | |||
5 | H | 0.240 | |||
6 | H | 0.231 | |||
7 | C | -0.117 | |||
8 | H | 0.108 | |||
9 | H | 0.120 | |||
10 | C | -0.400 | |||
11 | H | 0.125 | |||
12 | H | 0.136 | |||
13 | H | 0.117 | |||
14 | C | 0.012 | |||
15 | H | 0.061 |
x | y | z | Total | |
---|---|---|---|---|
0.896 | 1.056 | 1.539 | 2.070 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.996 | -0.217 | -0.105 |
y | -0.217 | 7.380 | -0.038 |
z | -0.105 | -0.038 | 6.424 |
<r2> | 141.981 |
---|---|
(<r2>)1/2 | 11.916 |