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 | -250.785479 |
Energy at 298.15K | -250.794944 |
HF Energy | -250.785479 |
Nuclear repulsion energy | 219.961006 |
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 | 3126 | 3018 | 18.12 | |||
2 | A | 3117 | 3009 | 19.44 | |||
3 | A | 3106 | 2999 | 38.24 | |||
4 | A | 3097 | 2990 | 33.86 | |||
5 | A | 3072 | 2966 | 4.03 | |||
6 | A | 3049 | 2943 | 12.29 | |||
7 | A | 3041 | 2936 | 25.91 | |||
8 | A | 3034 | 2929 | 14.11 | |||
9 | A | 3022 | 2917 | 1.98 | |||
10 | A | 2354 | 2273 | 12.88 | |||
11 | A | 1515 | 1463 | 3.18 | |||
12 | A | 1510 | 1458 | 12.27 | |||
13 | A | 1505 | 1453 | 7.10 | |||
14 | A | 1500 | 1448 | 9.17 | |||
15 | A | 1493 | 1441 | 0.29 | |||
16 | A | 1424 | 1375 | 3.34 | |||
17 | A | 1418 | 1369 | 5.42 | |||
18 | A | 1387 | 1339 | 0.44 | |||
19 | A | 1350 | 1303 | 1.18 | |||
20 | A | 1327 | 1281 | 2.16 | |||
21 | A | 1290 | 1246 | 0.67 | |||
22 | A | 1188 | 1147 | 2.15 | |||
23 | A | 1134 | 1095 | 0.22 | |||
24 | A | 1122 | 1083 | 5.67 | |||
25 | A | 1039 | 1003 | 1.37 | |||
26 | A | 996 | 961 | 0.42 | |||
27 | A | 978 | 944 | 5.46 | |||
28 | A | 894 | 863 | 0.22 | |||
29 | A | 815 | 787 | 0.79 | |||
30 | A | 767 | 741 | 2.52 | |||
31 | A | 573 | 553 | 0.07 | |||
32 | A | 540 | 522 | 1.09 | |||
33 | A | 399 | 385 | 0.20 | |||
34 | A | 327 | 316 | 0.71 | |||
35 | A | 275 | 265 | 0.14 | |||
36 | A | 222 | 214 | 0.17 | |||
37 | A | 208 | 201 | 2.15 | |||
38 | A | 167 | 161 | 5.60 | |||
39 | A | 84 | 81 | 1.68 |
A | B | C |
---|---|---|
0.21489 | 0.07363 | 0.05874 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.492 | -0.329 | 0.120 |
N2 | -2.543 | -0.738 | -0.112 |
C3 | -0.124 | 1.657 | -0.149 |
H4 | -0.277 | 1.672 | -1.228 |
H5 | -0.901 | 2.262 | 0.317 |
H6 | 0.837 | 2.112 | 0.076 |
C7 | 2.350 | -0.378 | 0.050 |
H8 | 2.531 | -0.344 | 1.126 |
H9 | 3.020 | -1.118 | -0.386 |
H10 | 2.608 | 0.589 | -0.374 |
C11 | 0.884 | -0.758 | -0.238 |
H12 | 0.723 | -0.809 | -1.315 |
H13 | 0.714 | -1.754 | 0.174 |
C14 | -0.187 | 0.197 | 0.374 |
H15 | -0.038 | 0.216 | 1.458 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1522 | 2.4257 | 2.7008 | 2.6644 | 3.3732 | 3.8424 | 4.1463 | 4.6079 | 4.2302 | 2.4399 | 2.6823 | 2.6266 | 1.4290 | 2.0496 | N2 | 1.1522 | 3.4044 | 3.4915 | 3.4469 | 4.4251 | 4.9090 | 5.2377 | 5.5828 | 5.3261 | 3.4291 | 3.4816 | 3.4237 | 2.5810 | 3.1068 | C3 | 2.4257 | 3.4044 | 1.0901 | 1.0901 | 1.0864 | 3.2087 | 3.5600 | 4.1999 | 2.9416 | 2.6174 | 2.8558 | 3.5270 | 1.5520 | 2.1598 | H4 | 2.7008 | 3.4915 | 1.0901 | 1.7681 | 1.7703 | 3.5681 | 4.1816 | 4.4000 | 3.1972 | 2.8685 | 2.6759 | 3.8320 | 2.1799 | 3.0647 | H5 | 2.6644 | 3.4469 | 1.0901 | 1.7681 | 1.7608 | 4.1963 | 4.3846 | 5.2247 | 3.9487 | 3.5513 | 3.8384 | 4.3313 | 2.1859 | 2.4965 | H6 | 3.3732 | 4.4251 | 1.0864 | 1.7703 | 1.7608 | 2.9136 | 3.1630 | 3.9264 | 2.3791 | 2.8872 | 3.2373 | 3.8696 | 2.1921 | 2.5039 | C7 | 3.8424 | 4.9090 | 3.2087 | 3.5681 | 4.1963 | 2.9136 | 1.0916 | 1.0899 | 1.0870 | 1.5418 | 2.1668 | 2.1419 | 2.6216 | 2.8355 | H8 | 4.1463 | 5.2377 | 3.5600 | 4.1816 | 4.3846 | 3.1630 | 1.0916 | 1.7678 | 1.7685 | 2.1781 | 3.0726 | 2.4894 | 2.8714 | 2.6505 | H9 | 4.6079 | 5.5828 | 4.1999 | 4.4000 | 5.2247 | 3.9264 | 1.0899 | 1.7678 | 1.7567 | 2.1717 | 2.4966 | 2.4569 | 3.5489 | 3.8127 | H10 | 4.2302 | 5.3261 | 2.9416 | 3.1972 | 3.9487 | 2.3791 | 1.0870 | 1.7685 | 1.7567 | 2.1925 | 2.5284 | 3.0630 | 2.9205 | 3.2407 | C11 | 2.4399 | 3.4291 | 2.6174 | 2.8685 | 3.5513 | 2.8872 | 1.5418 | 2.1781 | 2.1717 | 2.1925 | 1.0903 | 1.0916 | 1.5598 | 2.1623 | H12 | 2.6823 | 3.4816 | 2.8558 | 2.6759 | 3.8384 | 3.2373 | 2.1668 | 3.0726 | 2.4966 | 2.5284 | 1.0903 | 1.7637 | 2.1669 | 3.0534 | H13 | 2.6266 | 3.4237 | 3.5270 | 3.8320 | 4.3313 | 3.8696 | 2.1419 | 2.4894 | 2.4569 | 3.0630 | 1.0916 | 1.7637 | 2.1585 | 2.4697 | C14 | 1.4290 | 2.5810 | 1.5520 | 2.1799 | 2.1859 | 2.1921 | 2.6216 | 2.8714 | 3.5489 | 2.9205 | 1.5598 | 2.1669 | 2.1585 | 1.0942 | H15 | 2.0496 | 3.1068 | 2.1598 | 3.0647 | 2.4965 | 2.5039 | 2.8355 | 2.6505 | 3.8127 | 3.2407 | 2.1623 | 3.0534 | 2.4697 | 1.0942 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 108.848 | C1 | C14 | C11 | 109.366 | |
C1 | C14 | H15 | 107.908 | N2 | C1 | C14 | 178.508 | |
C3 | C14 | C11 | 114.519 | C3 | C14 | H15 | 108.163 | |
H4 | C3 | H5 | 108.383 | H4 | C3 | H6 | 108.855 | |
H4 | C3 | C14 | 109.954 | H5 | C3 | H6 | 108.004 | |
H5 | C3 | C14 | 110.429 | H6 | C3 | C14 | 111.142 | |
C7 | C11 | H12 | 109.618 | C7 | C11 | H13 | 107.619 | |
C7 | C11 | C14 | 115.394 | H8 | C7 | H9 | 108.263 | |
H8 | C7 | H10 | 108.536 | H8 | C7 | C11 | 110.433 | |
H9 | C7 | H10 | 107.603 | H9 | C7 | C11 | 110.028 | |
H10 | C7 | C11 | 111.864 | C11 | C14 | H15 | 107.838 | |
H12 | C11 | H13 | 107.864 | H12 | C11 | C14 | 108.403 | |
H13 | C11 | C14 | 107.689 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.026 | |||
2 | N | -0.101 | |||
3 | C | -0.387 | |||
4 | H | 0.129 | |||
5 | H | 0.145 | |||
6 | H | 0.142 | |||
7 | C | -0.366 | |||
8 | H | 0.114 | |||
9 | H | 0.137 | |||
10 | H | 0.122 | |||
11 | C | -0.211 | |||
12 | H | 0.126 | |||
13 | H | 0.139 | |||
14 | C | -0.124 | |||
15 | H | 0.161 |
x | y | z | Total | |
---|---|---|---|---|
3.987 | 1.356 | 0.511 | 4.242 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.245 | 0.517 | 0.255 |
y | 0.517 | 8.726 | 0.105 |
z | 0.255 | 0.105 | 7.666 |
<r2> | 199.729 |
---|---|
(<r2>)1/2 | 14.133 |