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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -249.480872 |
Energy at 298.15K | -249.487632 |
HF Energy | -249.480872 |
Nuclear repulsion energy | 195.689586 |
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' | 3201 | 3071 | 3.41 | |||
2 | A' | 3178 | 3049 | 9.62 | |||
3 | A' | 3132 | 3005 | 30.21 | |||
4 | A' | 3055 | 2931 | 20.27 | |||
5 | A' | 3024 | 2901 | 20.78 | |||
6 | A' | 2315 | 2221 | 25.23 | |||
7 | A' | 1701 | 1632 | 26.27 | |||
8 | A' | 1548 | 1485 | 4.43 | |||
9 | A' | 1503 | 1442 | 9.02 | |||
10 | A' | 1450 | 1391 | 3.83 | |||
11 | A' | 1397 | 1341 | 11.71 | |||
12 | A' | 1349 | 1295 | 0.93 | |||
13 | A' | 1309 | 1256 | 1.93 | |||
14 | A' | 1119 | 1074 | 1.91 | |||
15 | A' | 1072 | 1029 | 4.82 | |||
16 | A' | 993 | 952 | 1.74 | |||
17 | A' | 900 | 863 | 3.50 | |||
18 | A' | 574 | 551 | 0.35 | |||
19 | A' | 503 | 483 | 0.04 | |||
20 | A' | 255 | 244 | 1.27 | |||
21 | A' | 144 | 138 | 4.02 | |||
22 | A" | 3125 | 2998 | 33.55 | |||
23 | A" | 3046 | 2923 | 13.48 | |||
24 | A" | 1543 | 1480 | 6.82 | |||
25 | A" | 1304 | 1251 | 0.20 | |||
26 | A" | 1113 | 1068 | 1.21 | |||
27 | A" | 1004 | 964 | 29.67 | |||
28 | A" | 846 | 811 | 7.15 | |||
29 | A" | 737 | 707 | 0.28 | |||
30 | A" | 490 | 470 | 6.05 | |||
31 | A" | 277 | 266 | 0.01 | |||
32 | A" | 177 | 170 | 0.01 | |||
33 | A" | 123 | 118 | 3.70 |
A | B | C |
---|---|---|
0.48167 | 0.05143 | 0.04728 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.483 | 2.797 | 0.000 |
C2 | -0.831 | 1.831 | 0.000 |
H3 | 1.071 | 0.848 | 0.000 |
C4 | 0.000 | 0.662 | 0.000 |
H5 | -1.598 | -0.698 | 0.000 |
C6 | -0.514 | -0.581 | 0.000 |
H7 | -0.035 | -2.448 | 0.873 |
H8 | -0.035 | -2.448 | -0.873 |
C9 | 0.279 | -1.859 | 0.000 |
H10 | 2.286 | -2.677 | 0.000 |
H11 | 2.143 | -1.152 | -0.888 |
H12 | 2.143 | -1.152 | 0.888 |
C13 | 1.801 | -1.696 | 0.000 |
N1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | H12 | C13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1657 | 3.2131 | 2.5993 | 3.4973 | 3.5140 | 5.5112 | 5.5112 | 4.9780 | 6.6461 | 5.4346 | 5.4346 | 5.5650 | C2 | 1.1657 | 2.1410 | 1.4338 | 2.6429 | 2.4324 | 4.4394 | 4.4394 | 3.8529 | 5.4805 | 4.3050 | 4.3050 | 4.4004 | H3 | 3.2131 | 2.1410 | 1.0869 | 3.0839 | 2.1340 | 3.5847 | 3.5847 | 2.8198 | 3.7280 | 2.4365 | 2.4365 | 2.6459 | C4 | 2.5993 | 1.4338 | 1.0869 | 2.0985 | 1.3455 | 3.2313 | 3.2313 | 2.5365 | 4.0469 | 2.9453 | 2.9453 | 2.9672 | H5 | 3.4973 | 2.6429 | 3.0839 | 2.0985 | 1.0894 | 2.5031 | 2.5031 | 2.2061 | 4.3587 | 3.8714 | 3.8714 | 3.5418 | C6 | 3.5140 | 2.4324 | 2.1340 | 1.3455 | 1.0894 | 2.1166 | 2.1166 | 1.5041 | 3.4982 | 2.8598 | 2.8598 | 2.5698 | H7 | 5.5112 | 4.4394 | 3.5847 | 3.2313 | 2.5031 | 2.1166 | 1.7469 | 1.0997 | 2.4911 | 3.0868 | 2.5352 | 2.1684 | H8 | 5.5112 | 4.4394 | 3.5847 | 3.2313 | 2.5031 | 2.1166 | 1.7469 | 1.0997 | 2.4911 | 2.5352 | 3.0868 | 2.1684 | C9 | 4.9780 | 3.8529 | 2.8198 | 2.5365 | 2.2061 | 1.5041 | 1.0997 | 1.0997 | 2.1677 | 2.1825 | 2.1825 | 1.5308 | H10 | 6.6461 | 5.4805 | 3.7280 | 4.0469 | 4.3587 | 3.4982 | 2.4911 | 2.4911 | 2.1677 | 1.7700 | 1.7700 | 1.0946 | H11 | 5.4346 | 4.3050 | 2.4365 | 2.9453 | 3.8714 | 2.8598 | 3.0868 | 2.5352 | 2.1825 | 1.7700 | 1.7753 | 1.0957 | H12 | 5.4346 | 4.3050 | 2.4365 | 2.9453 | 3.8714 | 2.8598 | 2.5352 | 3.0868 | 2.1825 | 1.7700 | 1.7753 | 1.0957 | C13 | 5.5650 | 4.4004 | 2.6459 | 2.9672 | 3.5418 | 2.5698 | 2.1684 | 2.1684 | 1.5308 | 1.0946 | 1.0957 | 1.0957 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 178.605 | C2 | C4 | H3 | 115.609 | |
C2 | C4 | C6 | 122.103 | H3 | C4 | C6 | 122.287 | |
C4 | C6 | H5 | 118.673 | C4 | C6 | C9 | 125.686 | |
H5 | C6 | C9 | 115.640 | C6 | C9 | H7 | 107.749 | |
C6 | C9 | H8 | 107.749 | C6 | C9 | C13 | 115.721 | |
H7 | C9 | H8 | 105.162 | H7 | C9 | C13 | 109.954 | |
H8 | C9 | C13 | 109.954 | C9 | C13 | H10 | 110.207 | |
C9 | C13 | H11 | 111.315 | C9 | C13 | H12 | 111.315 | |
H10 | C13 | H11 | 107.823 | H10 | C13 | H12 | 107.823 | |
H11 | C13 | H12 | 108.219 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.500 | |||
2 | C | 0.333 | |||
3 | H | 0.201 | |||
4 | C | -0.177 | |||
5 | H | 0.185 | |||
6 | C | -0.089 | |||
7 | H | 0.183 | |||
8 | H | 0.183 | |||
9 | C | -0.337 | |||
10 | H | 0.173 | |||
11 | H | 0.171 | |||
12 | H | 0.171 | |||
13 | C | -0.498 |
x | y | z | Total | |
---|---|---|---|---|
2.111 | -4.337 | 0.000 | 4.823 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 7.887 | -1.927 | 0.000 |
y | -1.927 | 12.664 | 0.000 |
z | 0.000 | 0.000 | 5.086 |
<r2> | 227.266 |
---|---|
(<r2>)1/2 | 15.075 |