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 | -250.631647 |
Energy at 298.15K | -250.641152 |
HF Energy | -250.631647 |
Nuclear repulsion energy | 219.961413 |
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 | 3174 | 3023 | 16.12 | |||
2 | A | 3164 | 3013 | 19.33 | |||
3 | A | 3156 | 3006 | 32.93 | |||
4 | A | 3145 | 2995 | 37.95 | |||
5 | A | 3123 | 2974 | 3.76 | |||
6 | A | 3080 | 2933 | 14.27 | |||
7 | A | 3078 | 2931 | 26.51 | |||
8 | A | 3071 | 2924 | 1.08 | |||
9 | A | 3064 | 2918 | 24.19 | |||
10 | A | 2386 | 2272 | 15.31 | |||
11 | A | 1527 | 1455 | 4.86 | |||
12 | A | 1514 | 1442 | 10.22 | |||
13 | A | 1512 | 1439 | 13.83 | |||
14 | A | 1505 | 1433 | 9.34 | |||
15 | A | 1494 | 1423 | 0.49 | |||
16 | A | 1436 | 1368 | 4.19 | |||
17 | A | 1425 | 1357 | 7.97 | |||
18 | A | 1399 | 1333 | 0.82 | |||
19 | A | 1354 | 1290 | 1.13 | |||
20 | A | 1334 | 1270 | 2.74 | |||
21 | A | 1294 | 1233 | 0.39 | |||
22 | A | 1193 | 1136 | 2.27 | |||
23 | A | 1155 | 1100 | 0.34 | |||
24 | A | 1128 | 1074 | 6.41 | |||
25 | A | 1061 | 1011 | 1.71 | |||
26 | A | 1010 | 962 | 1.34 | |||
27 | A | 983 | 936 | 5.02 | |||
28 | A | 909 | 865 | 0.20 | |||
29 | A | 823 | 783 | 0.65 | |||
30 | A | 772 | 735 | 2.97 | |||
31 | A | 570 | 543 | 0.07 | |||
32 | A | 544 | 518 | 1.14 | |||
33 | A | 406 | 387 | 0.26 | |||
34 | A | 327 | 312 | 0.66 | |||
35 | A | 292 | 278 | 0.08 | |||
36 | A | 224 | 213 | 0.67 | |||
37 | A | 203 | 194 | 2.09 | |||
38 | A | 166 | 158 | 6.10 | |||
39 | A | 93 | 89 | 1.75 |
A | B | C |
---|---|---|
0.21742 | 0.07353 | 0.05883 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.525 | -0.291 | 0.116 |
N2 | -2.589 | -0.698 | -0.090 |
C3 | -0.035 | 1.651 | -0.150 |
H4 | -0.139 | 1.687 | -1.238 |
H5 | -0.804 | 2.291 | 0.289 |
H6 | 0.941 | 2.061 | 0.120 |
C7 | 2.311 | -0.424 | 0.076 |
H8 | 2.460 | -0.377 | 1.161 |
H9 | 2.987 | -1.187 | -0.319 |
H10 | 2.618 | 0.535 | -0.350 |
C11 | 0.863 | -0.768 | -0.268 |
H12 | 0.724 | -0.773 | -1.355 |
H13 | 0.639 | -1.782 | 0.080 |
C14 | -0.162 | 0.205 | 0.358 |
H15 | -0.023 | 0.200 | 1.447 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1576 | 2.4623 | 2.7689 | 2.6859 | 3.4077 | 3.8390 | 4.1206 | 4.6209 | 4.2502 | 2.4654 | 2.7303 | 2.6277 | 1.4707 | 2.0667 | N2 | 1.1576 | 3.4708 | 3.6071 | 3.5016 | 4.4851 | 4.9109 | 5.2114 | 5.6024 | 5.3575 | 3.4574 | 3.5473 | 3.4089 | 2.6281 | 3.1233 | C3 | 2.4623 | 3.4708 | 1.0940 | 1.0925 | 1.0920 | 3.1402 | 3.4719 | 4.1492 | 2.8847 | 2.5832 | 2.8117 | 3.5058 | 1.5380 | 2.1576 | H4 | 2.7689 | 3.6071 | 1.0940 | 1.7718 | 1.7747 | 3.4910 | 4.0949 | 4.3448 | 3.1170 | 2.8238 | 2.6097 | 3.7914 | 2.1783 | 3.0716 | H5 | 2.6859 | 3.5016 | 1.0925 | 1.7718 | 1.7680 | 4.1377 | 4.3048 | 5.1806 | 3.8987 | 3.5279 | 3.7981 | 4.3255 | 2.1835 | 2.5144 | H6 | 3.4077 | 4.4851 | 1.0920 | 1.7747 | 1.7680 | 2.8384 | 3.0555 | 3.8642 | 2.3155 | 2.8569 | 3.2026 | 3.8550 | 2.1721 | 2.4805 | C7 | 3.8390 | 4.9109 | 3.1402 | 3.4910 | 4.1377 | 2.8384 | 1.0955 | 1.0932 | 1.0935 | 1.5279 | 2.1658 | 2.1547 | 2.5675 | 2.7779 | H8 | 4.1206 | 5.2114 | 3.4719 | 4.0949 | 4.3048 | 3.0555 | 1.0955 | 1.7671 | 1.7716 | 2.1779 | 3.0821 | 2.5413 | 2.8030 | 2.5648 | H9 | 4.6209 | 5.6024 | 4.1492 | 4.3448 | 5.1806 | 3.8642 | 1.0932 | 1.7671 | 1.7619 | 2.1657 | 2.5234 | 2.4556 | 3.5090 | 3.7553 | H10 | 4.2502 | 5.3575 | 2.8847 | 3.1170 | 3.8987 | 2.3155 | 1.0935 | 1.7716 | 1.7619 | 2.1877 | 2.5121 | 3.0778 | 2.8875 | 3.2114 | C11 | 2.4654 | 3.4574 | 2.5832 | 2.8238 | 3.5279 | 2.8569 | 1.5279 | 2.1779 | 2.1657 | 2.1877 | 1.0963 | 1.0949 | 1.5457 | 2.1594 | H12 | 2.7303 | 3.5473 | 2.8117 | 2.6097 | 3.7981 | 3.2026 | 2.1658 | 3.0821 | 2.5234 | 2.5121 | 1.0963 | 1.7563 | 2.1626 | 3.0590 | H13 | 2.6277 | 3.4089 | 3.5058 | 3.7914 | 4.3255 | 3.8550 | 2.1547 | 2.5413 | 2.4556 | 3.0778 | 1.0949 | 1.7563 | 2.1598 | 2.4967 | C14 | 1.4707 | 2.6281 | 1.5380 | 2.1783 | 2.1835 | 2.1721 | 2.5675 | 2.8030 | 3.5090 | 2.8875 | 1.5457 | 2.1626 | 2.1598 | 1.0978 | H15 | 2.0667 | 3.1233 | 2.1576 | 3.0716 | 2.5144 | 2.4805 | 2.7779 | 2.5648 | 3.7553 | 3.2114 | 2.1594 | 3.0590 | 2.4967 | 1.0978 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 109.828 | C1 | C14 | C11 | 109.609 | |
C1 | C14 | H15 | 106.236 | N2 | C1 | C14 | 178.812 | |
C3 | C14 | C11 | 113.796 | C3 | C14 | H15 | 108.732 | |
H4 | C3 | H5 | 108.258 | H4 | C3 | H6 | 108.560 | |
H4 | C3 | C14 | 110.583 | H5 | C3 | H6 | 108.065 | |
H5 | C3 | C14 | 111.081 | H6 | C3 | C14 | 110.208 | |
C7 | C11 | H12 | 110.152 | C7 | C11 | H13 | 109.364 | |
C7 | C11 | C14 | 113.298 | H8 | C7 | H9 | 107.677 | |
H8 | C7 | H10 | 108.055 | H8 | C7 | C11 | 111.158 | |
H9 | C7 | H10 | 107.366 | H9 | C7 | C11 | 110.325 | |
H10 | C7 | C11 | 112.077 | C11 | C14 | H15 | 108.348 | |
H12 | C11 | H13 | 106.557 | H12 | C11 | C14 | 108.686 | |
H13 | C11 | C14 | 108.550 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.052 | |||
2 | N | -0.474 | |||
3 | C | -0.503 | |||
4 | H | 0.176 | |||
5 | H | 0.177 | |||
6 | H | 0.166 | |||
7 | C | -0.551 | |||
8 | H | 0.159 | |||
9 | H | 0.170 | |||
10 | H | 0.158 | |||
11 | C | -0.236 | |||
12 | H | 0.172 | |||
13 | H | 0.171 | |||
14 | C | 0.274 | |||
15 | H | 0.193 |
x | y | z | Total | |
---|---|---|---|---|
4.104 | 1.347 | 0.560 | 4.356 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.146 | 0.555 | 0.294 |
y | 0.555 | 8.584 | 0.122 |
z | 0.294 | 0.122 | 7.583 |
<r2> | 199.182 |
---|---|
(<r2>)1/2 | 14.113 |