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 | -43.477459 |
Energy at 298.15K | -43.486695 |
Nuclear repulsion energy | 119.591515 |
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 | 3179 | 3043 | 23.50 | |||
2 | A | 3176 | 3040 | 28.01 | |||
3 | A | 3166 | 3031 | 55.77 | |||
4 | A | 3158 | 3023 | 41.20 | |||
5 | A | 3137 | 3003 | 4.38 | |||
6 | A | 3093 | 2961 | 19.57 | |||
7 | A | 3088 | 2956 | 27.50 | |||
8 | A | 3086 | 2954 | 0.24 | |||
9 | A | 3076 | 2944 | 23.59 | |||
10 | A | 2358 | 2257 | 21.30 | |||
11 | A | 1500 | 1436 | 3.92 | |||
12 | A | 1495 | 1431 | 11.14 | |||
13 | A | 1493 | 1429 | 7.87 | |||
14 | A | 1487 | 1423 | 14.38 | |||
15 | A | 1478 | 1415 | 0.38 | |||
16 | A | 1408 | 1348 | 3.52 | |||
17 | A | 1403 | 1343 | 6.46 | |||
18 | A | 1369 | 1311 | 0.98 | |||
19 | A | 1332 | 1275 | 1.24 | |||
20 | A | 1300 | 1245 | 1.54 | |||
21 | A | 1262 | 1208 | 0.96 | |||
22 | A | 1168 | 1118 | 2.42 | |||
23 | A | 1146 | 1097 | 0.28 | |||
24 | A | 1100 | 1053 | 6.15 | |||
25 | A | 1056 | 1011 | 2.01 | |||
26 | A | 996 | 953 | 2.49 | |||
27 | A | 961 | 920 | 7.45 | |||
28 | A | 902 | 863 | 0.67 | |||
29 | A | 805 | 771 | 0.59 | |||
30 | A | 753 | 721 | 5.85 | |||
31 | A | 552 | 529 | 0.22 | |||
32 | A | 527 | 504 | 1.26 | |||
33 | A | 381 | 364 | 0.30 | |||
34 | A | 310 | 297 | 0.32 | |||
35 | A | 254 | 244 | 0.04 | |||
36 | A | 211 | 202 | 0.08 | |||
37 | A | 195 | 187 | 1.98 | |||
38 | A | 156 | 149 | 4.74 | |||
39 | A | 79 | 75 | 1.52 |
A | B | C |
---|---|---|
0.21544 | 0.07233 | 0.05804 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.535 | -0.289 | 0.121 |
N2 | -2.627 | -0.675 | -0.100 |
C3 | -0.018 | 1.645 | -0.154 |
H4 | -0.127 | 1.672 | -1.249 |
H5 | -0.785 | 2.300 | 0.286 |
H6 | 0.970 | 2.051 | 0.109 |
C7 | 2.323 | -0.420 | 0.068 |
H8 | 2.483 | -0.361 | 1.157 |
H9 | 3.009 | -1.183 | -0.331 |
H10 | 2.613 | 0.548 | -0.371 |
C11 | 0.864 | -0.785 | -0.262 |
H12 | 0.712 | -0.800 | -1.353 |
H13 | 0.646 | -1.801 | 0.104 |
C14 | -0.155 | 0.198 | 0.373 |
H15 | -0.015 | 0.197 | 1.467 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1792 | 2.4731 | 2.7754 | 2.6999 | 3.4274 | 3.8600 | 4.1495 | 4.6525 | 4.2594 | 2.4792 | 2.7357 | 2.6536 | 1.4849 | 2.0867 | N2 | 1.1792 | 3.4917 | 3.6161 | 3.5199 | 4.5178 | 4.9588 | 5.2712 | 5.6628 | 5.3869 | 3.4962 | 3.5684 | 3.4668 | 2.6640 | 3.1676 | C3 | 2.4731 | 3.4917 | 1.1009 | 1.0999 | 1.1000 | 3.1295 | 3.4638 | 4.1465 | 2.8589 | 2.5873 | 2.8202 | 3.5187 | 1.5456 | 2.1730 | H4 | 2.7754 | 3.6161 | 1.1009 | 1.7837 | 1.7862 | 3.4804 | 4.0909 | 4.3394 | 3.0892 | 2.8270 | 2.6132 | 3.8061 | 2.1912 | 3.0920 | H5 | 2.6999 | 3.5199 | 1.0999 | 1.7837 | 1.7820 | 4.1357 | 4.3033 | 5.1869 | 3.8791 | 3.5402 | 3.8130 | 4.3468 | 2.1956 | 2.5313 | H6 | 3.4274 | 4.5178 | 1.1000 | 1.7862 | 1.7820 | 2.8167 | 3.0335 | 3.8476 | 2.2773 | 2.8611 | 3.2141 | 3.8646 | 2.1830 | 2.5000 | C7 | 3.8600 | 4.9588 | 3.1295 | 3.4804 | 4.1357 | 2.8167 | 1.1029 | 1.1008 | 1.1012 | 1.5393 | 2.1812 | 2.1722 | 2.5716 | 2.7936 | H8 | 4.1495 | 5.2712 | 3.4638 | 4.0909 | 4.3033 | 3.0335 | 1.1029 | 1.7796 | 1.7827 | 2.1941 | 3.1034 | 2.5606 | 2.8080 | 2.5783 | H9 | 4.6525 | 5.6628 | 4.1465 | 4.3394 | 5.1869 | 3.8476 | 1.1008 | 1.7796 | 1.7759 | 2.1824 | 2.5428 | 2.4802 | 3.5228 | 3.7789 | H10 | 4.2594 | 5.3869 | 2.8589 | 3.0892 | 3.8791 | 2.2773 | 1.1012 | 1.7827 | 1.7759 | 2.2009 | 2.5285 | 3.0994 | 2.8867 | 3.2258 | C11 | 2.4792 | 3.4962 | 2.5873 | 2.8270 | 3.5402 | 2.8611 | 1.5393 | 2.1941 | 2.1824 | 2.2009 | 1.1019 | 1.1015 | 1.5514 | 2.1737 | H12 | 2.7357 | 3.5684 | 2.8202 | 2.6132 | 3.8130 | 3.2141 | 2.1812 | 3.1034 | 2.5428 | 2.5285 | 1.1019 | 1.7683 | 2.1742 | 3.0782 | H13 | 2.6536 | 3.4668 | 3.5187 | 3.8061 | 4.3468 | 3.8646 | 2.1722 | 2.5606 | 2.4802 | 3.0994 | 1.1015 | 1.7683 | 2.1702 | 2.5073 | C14 | 1.4849 | 2.6640 | 1.5456 | 2.1912 | 2.1956 | 2.1830 | 2.5716 | 2.8080 | 3.5228 | 2.8867 | 1.5514 | 2.1742 | 2.1702 | 1.1028 | H15 | 2.0867 | 3.1676 | 2.1730 | 3.0920 | 2.5313 | 2.5000 | 2.7936 | 2.5783 | 3.7789 | 3.2258 | 2.1737 | 3.0782 | 2.5073 | 1.1028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 109.368 | C1 | C14 | C11 | 109.459 | |
C1 | C14 | H15 | 106.556 | N2 | C1 | C14 | 178.930 | |
C3 | C14 | C11 | 113.322 | C3 | C14 | H15 | 109.122 | |
H4 | C3 | H5 | 108.285 | H4 | C3 | H6 | 108.506 | |
H4 | C3 | C14 | 110.653 | H5 | C3 | H6 | 108.196 | |
H5 | C3 | C14 | 111.058 | H6 | C3 | C14 | 110.059 | |
C7 | C11 | H12 | 110.253 | C7 | C11 | H13 | 109.569 | |
C7 | C11 | C14 | 112.617 | H8 | C7 | H9 | 107.716 | |
H8 | C7 | H10 | 107.965 | H8 | C7 | C11 | 111.210 | |
H9 | C7 | H10 | 107.512 | H9 | C7 | C11 | 110.407 | |
H10 | C7 | C11 | 111.857 | C11 | C14 | H15 | 108.789 | |
H12 | C11 | H13 | 106.746 | H12 | C11 | C14 | 108.880 | |
H13 | C11 | C14 | 108.590 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.647 | |||
2 | N | 0.383 | |||
3 | C | -0.528 | |||
4 | H | 0.161 | |||
5 | H | 0.184 | |||
6 | H | 0.171 | |||
7 | C | -0.400 | |||
8 | H | 0.132 | |||
9 | H | 0.188 | |||
10 | H | 0.134 | |||
11 | C | -0.303 | |||
12 | H | 0.149 | |||
13 | H | 0.164 | |||
14 | C | 0.047 | |||
15 | H | 0.164 |
x | y | z | Total | |
---|---|---|---|---|
3.975 | 1.282 | 0.547 | 4.212 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.362 | 0.520 | 0.285 |
y | 0.520 | 7.680 | 0.070 |
z | 0.285 | 0.070 | 6.631 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |