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 | -249.238375 |
Energy at 298.15K | -249.248039 |
Nuclear repulsion energy | 210.338328 |
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' | 3130 | 3009 | 26.27 | |||
2 | A' | 3074 | 2955 | 26.22 | |||
3 | A' | 3059 | 2941 | 0.25 | |||
4 | A' | 3053 | 2935 | 18.71 | |||
5 | A' | 3046 | 2928 | 13.67 | |||
6 | A' | 2352 | 2261 | 6.02 | |||
7 | A' | 1564 | 1503 | 10.54 | |||
8 | A' | 1548 | 1488 | 6.53 | |||
9 | A' | 1539 | 1479 | 0.47 | |||
10 | A' | 1521 | 1462 | 6.08 | |||
11 | A' | 1457 | 1400 | 8.49 | |||
12 | A' | 1401 | 1346 | 0.31 | |||
13 | A' | 1384 | 1330 | 3.94 | |||
14 | A' | 1320 | 1269 | 2.89 | |||
15 | A' | 1144 | 1099 | 10.81 | |||
16 | A' | 1057 | 1016 | 0.24 | |||
17 | A' | 1018 | 979 | 0.38 | |||
18 | A' | 955 | 918 | 0.20 | |||
19 | A' | 912 | 877 | 4.52 | |||
20 | A' | 591 | 568 | 2.36 | |||
21 | A' | 389 | 373 | 0.79 | |||
22 | A' | 302 | 291 | 0.82 | |||
23 | A' | 134 | 129 | 4.04 | |||
24 | A" | 3134 | 3013 | 53.58 | |||
25 | A" | 3122 | 3001 | 0.83 | |||
26 | A" | 3097 | 2977 | 0.11 | |||
27 | A" | 3079 | 2959 | 3.82 | |||
28 | A" | 1560 | 1500 | 11.41 | |||
29 | A" | 1369 | 1316 | 0.11 | |||
30 | A" | 1360 | 1307 | 0.52 | |||
31 | A" | 1285 | 1235 | 0.16 | |||
32 | A" | 1178 | 1132 | 0.17 | |||
33 | A" | 970 | 932 | 1.70 | |||
34 | A" | 819 | 787 | 0.17 | |||
35 | A" | 751 | 722 | 8.67 | |||
36 | A" | 463 | 445 | 0.07 | |||
37 | A" | 244 | 235 | 0.08 | |||
38 | A" | 116 | 112 | 0.52 | |||
39 | A" | 90 | 86 | 3.02 |
A | B | C |
---|---|---|
0.50100 | 0.04417 | 0.04187 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.413 | 0.000 |
C2 | 1.448 | 0.934 | 0.000 |
C3 | 1.497 | 2.472 | 0.000 |
C4 | -0.037 | -1.137 | 0.000 |
N5 | -2.492 | -2.053 | 0.000 |
C6 | -1.398 | -1.654 | 0.000 |
H7 | 2.533 | 2.830 | 0.000 |
H8 | -0.529 | 0.785 | 0.886 |
H9 | -0.529 | 0.785 | -0.886 |
H10 | 1.972 | 0.547 | 0.885 |
H11 | 1.972 | 0.547 | -0.885 |
H12 | 0.995 | 2.873 | -0.888 |
H13 | 0.995 | 2.873 | 0.888 |
H14 | 0.490 | -1.517 | -0.886 |
H15 | 0.490 | -1.517 | 0.886 |
C1 | C2 | C3 | C4 | N5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5386 | 2.5459 | 1.5497 | 3.5062 | 2.4949 | 3.5015 | 1.0972 | 1.0972 | 2.1661 | 2.1661 | 2.7990 | 2.7990 | 2.1790 | 2.1790 | C2 | 1.5386 | 1.5386 | 2.5478 | 4.9445 | 3.8462 | 2.1850 | 2.1716 | 2.1716 | 1.0992 | 1.0992 | 2.1808 | 2.1808 | 2.7767 | 2.7767 | C3 | 2.5459 | 1.5386 | 3.9210 | 6.0327 | 5.0400 | 1.0960 | 2.7817 | 2.7817 | 2.1708 | 2.1708 | 1.0968 | 1.0968 | 4.2083 | 4.2083 | C4 | 1.5497 | 2.5478 | 3.9210 | 2.6210 | 1.4559 | 4.7266 | 2.1724 | 2.1724 | 2.7671 | 2.7671 | 4.2349 | 4.2349 | 1.0988 | 1.0988 | N5 | 3.5062 | 4.9445 | 6.0327 | 2.6210 | 1.1651 | 7.0075 | 3.5629 | 3.5629 | 5.2423 | 5.2423 | 6.1012 | 6.1012 | 3.1568 | 3.1568 | C6 | 2.4949 | 3.8462 | 5.0400 | 1.4559 | 1.1651 | 5.9631 | 2.7361 | 2.7361 | 4.1216 | 4.1216 | 5.1972 | 5.1972 | 2.0897 | 2.0897 | H7 | 3.5015 | 2.1850 | 1.0960 | 4.7266 | 7.0075 | 5.9631 | 3.7877 | 3.7877 | 2.5119 | 2.5119 | 1.7767 | 1.7767 | 4.8846 | 4.8846 | H8 | 1.0972 | 2.1716 | 2.7817 | 2.1724 | 3.5629 | 2.7361 | 3.7877 | 1.7722 | 2.5130 | 3.0744 | 3.1360 | 2.5857 | 3.0785 | 2.5172 | H9 | 1.0972 | 2.1716 | 2.7817 | 2.1724 | 3.5629 | 2.7361 | 3.7877 | 1.7722 | 3.0744 | 2.5130 | 2.5857 | 3.1360 | 2.5172 | 3.0785 | H10 | 2.1661 | 1.0992 | 2.1708 | 2.7671 | 5.2423 | 4.1216 | 2.5119 | 2.5130 | 3.0744 | 1.7702 | 3.0841 | 2.5232 | 3.0980 | 2.5416 | H11 | 2.1661 | 1.0992 | 2.1708 | 2.7671 | 5.2423 | 4.1216 | 2.5119 | 3.0744 | 2.5130 | 1.7702 | 2.5232 | 3.0841 | 2.5416 | 3.0980 | H12 | 2.7990 | 2.1808 | 1.0968 | 4.2349 | 6.1012 | 5.1972 | 1.7767 | 3.1360 | 2.5857 | 3.0841 | 2.5232 | 1.7769 | 4.4193 | 4.7624 | H13 | 2.7990 | 2.1808 | 1.0968 | 4.2349 | 6.1012 | 5.1972 | 1.7767 | 2.5857 | 3.1360 | 2.5232 | 3.0841 | 1.7769 | 4.7624 | 4.4193 | H14 | 2.1790 | 2.7767 | 4.2083 | 1.0988 | 3.1568 | 2.0897 | 4.8846 | 3.0785 | 2.5172 | 3.0980 | 2.5416 | 4.4193 | 4.7624 | 1.7724 | H15 | 2.1790 | 2.7767 | 4.2083 | 1.0988 | 3.1568 | 2.0897 | 4.8846 | 2.5172 | 3.0785 | 2.5416 | 3.0980 | 4.7624 | 4.4193 | 1.7724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.652 | C1 | C2 | H10 | 109.268 | |
C1 | C2 | H11 | 109.268 | C1 | C4 | C6 | 112.175 | |
C1 | C4 | H14 | 109.546 | C1 | C4 | H15 | 109.546 | |
C2 | C1 | C4 | 111.173 | C2 | C1 | H8 | 109.816 | |
C2 | C1 | H9 | 109.816 | C2 | C3 | H7 | 110.945 | |
C2 | C3 | H12 | 110.567 | C2 | C3 | H13 | 110.567 | |
C3 | C2 | H10 | 109.643 | C3 | C2 | H11 | 109.643 | |
C4 | C1 | H8 | 109.121 | C4 | C1 | H9 | 109.121 | |
C4 | C6 | N5 | 179.252 | C6 | C4 | H14 | 108.968 | |
C6 | C4 | H15 | 108.968 | H7 | C3 | H12 | 108.237 | |
H7 | C3 | H13 | 108.237 | H8 | C1 | H9 | 107.721 | |
H10 | C2 | H11 | 107.262 | H12 | C3 | H13 | 108.192 | |
H14 | C4 | H15 | 107.525 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.397 | |||
2 | C | -0.434 | |||
3 | C | -0.617 | |||
4 | C | -0.500 | |||
5 | N | -0.500 | |||
6 | C | 0.363 | |||
7 | H | 0.216 | |||
8 | H | 0.234 | |||
9 | H | 0.234 | |||
10 | H | 0.215 | |||
11 | H | 0.215 | |||
12 | H | 0.214 | |||
13 | H | 0.214 | |||
14 | H | 0.271 | |||
15 | H | 0.271 |
x | y | z | Total | |
---|---|---|---|---|
3.579 | 1.749 | 0.000 | 3.983 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 258.357 |
---|---|
(<r2>)1/2 | 16.073 |