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 | -250.631319 |
Energy at 298.15K | -250.640797 |
HF Energy | -250.631319 |
Nuclear repulsion energy | 210.874866 |
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' | 3150 | 3000 | 33.20 | |||
2 | A' | 3083 | 2936 | 22.04 | |||
3 | A' | 3072 | 2926 | 16.16 | |||
4 | A' | 3064 | 2918 | 26.07 | |||
5 | A' | 3052 | 2906 | 27.00 | |||
6 | A' | 2393 | 2279 | 16.86 | |||
7 | A' | 1522 | 1449 | 10.99 | |||
8 | A' | 1511 | 1439 | 1.65 | |||
9 | A' | 1505 | 1433 | 0.98 | |||
10 | A' | 1485 | 1414 | 4.35 | |||
11 | A' | 1431 | 1363 | 4.64 | |||
12 | A' | 1418 | 1350 | 1.27 | |||
13 | A' | 1366 | 1301 | 1.79 | |||
14 | A' | 1283 | 1222 | 0.53 | |||
15 | A' | 1136 | 1082 | 4.37 | |||
16 | A' | 1082 | 1030 | 0.17 | |||
17 | A' | 1040 | 991 | 0.90 | |||
18 | A' | 950 | 905 | 0.34 | |||
19 | A' | 915 | 871 | 3.26 | |||
20 | A' | 547 | 521 | 1.13 | |||
21 | A' | 391 | 372 | 0.78 | |||
22 | A' | 283 | 270 | 1.02 | |||
23 | A' | 125 | 119 | 6.52 | |||
24 | A" | 3143 | 2994 | 65.72 | |||
25 | A" | 3137 | 2988 | 2.96 | |||
26 | A" | 3118 | 2969 | 6.64 | |||
27 | A" | 3089 | 2942 | 8.22 | |||
28 | A" | 1510 | 1438 | 10.70 | |||
29 | A" | 1338 | 1275 | 0.16 | |||
30 | A" | 1324 | 1261 | 0.64 | |||
31 | A" | 1247 | 1188 | 0.03 | |||
32 | A" | 1145 | 1091 | 0.05 | |||
33 | A" | 943 | 898 | 0.76 | |||
34 | A" | 806 | 768 | 0.04 | |||
35 | A" | 745 | 709 | 3.74 | |||
36 | A" | 388 | 369 | 0.28 | |||
37 | A" | 244 | 233 | 0.11 | |||
38 | A" | 117 | 112 | 0.34 | |||
39 | A" | 79 | 75 | 4.27 |
A | B | C |
---|---|---|
0.50725 | 0.04426 | 0.04197 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.407 | 0.000 |
C2 | 1.424 | 0.963 | 0.000 |
C3 | 1.455 | 2.491 | 0.000 |
C4 | -0.015 | -1.132 | 0.000 |
N5 | -2.455 | -2.089 | 0.000 |
C6 | -1.372 | -1.681 | 0.000 |
H7 | 2.482 | 2.868 | 0.000 |
H8 | -0.543 | 0.772 | 0.879 |
H9 | -0.543 | 0.772 | -0.879 |
H10 | 1.962 | 0.584 | 0.879 |
H11 | 1.962 | 0.584 | -0.879 |
H12 | 0.951 | 2.894 | -0.884 |
H13 | 0.951 | 2.894 | 0.884 |
H14 | 0.507 | -1.520 | -0.881 |
H15 | 0.507 | -1.520 | 0.881 |
C1 | C2 | C3 | C4 | N5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5292 | 2.5421 | 1.5384 | 3.5009 | 2.4982 | 3.4953 | 1.0958 | 1.0958 | 2.1568 | 2.1568 | 2.8061 | 2.8061 | 2.1785 | 2.1785 | C2 | 1.5292 | 1.5283 | 2.5418 | 4.9362 | 3.8487 | 2.1786 | 2.1629 | 2.1629 | 1.0976 | 1.0976 | 2.1760 | 2.1760 | 2.7898 | 2.7898 | C3 | 2.5421 | 1.5283 | 3.9098 | 6.0222 | 5.0398 | 1.0937 | 2.7781 | 2.7781 | 2.1598 | 2.1598 | 1.0949 | 1.0949 | 4.2147 | 4.2147 | C4 | 1.5384 | 2.5418 | 3.9098 | 2.6210 | 1.4640 | 4.7151 | 2.1623 | 2.1623 | 2.7614 | 2.7614 | 4.2335 | 4.2335 | 1.0956 | 1.0956 | N5 | 3.5009 | 4.9362 | 6.0222 | 2.6210 | 1.1572 | 6.9960 | 3.5520 | 3.5520 | 5.2371 | 5.2371 | 6.1004 | 6.1004 | 3.1428 | 3.1428 | C6 | 2.4982 | 3.8487 | 5.0398 | 1.4640 | 1.1572 | 5.9620 | 2.7347 | 2.7347 | 4.1254 | 4.1254 | 5.2067 | 5.2067 | 2.0823 | 2.0823 | H7 | 3.4953 | 2.1786 | 1.0937 | 4.7151 | 6.9960 | 5.9620 | 3.7831 | 3.7831 | 2.5016 | 2.5016 | 1.7682 | 1.7682 | 4.8917 | 4.8917 | H8 | 1.0958 | 2.1629 | 2.7781 | 2.1623 | 3.5520 | 2.7347 | 3.7831 | 1.7580 | 2.5112 | 3.0654 | 3.1373 | 2.5948 | 3.0749 | 2.5213 | H9 | 1.0958 | 2.1629 | 2.7781 | 2.1623 | 3.5520 | 2.7347 | 3.7831 | 1.7580 | 3.0654 | 2.5112 | 2.5948 | 3.1373 | 2.5213 | 3.0749 | H10 | 2.1568 | 1.0976 | 2.1598 | 2.7614 | 5.2371 | 4.1254 | 2.5016 | 2.5112 | 3.0654 | 1.7580 | 3.0767 | 2.5212 | 3.1050 | 2.5579 | H11 | 2.1568 | 1.0976 | 2.1598 | 2.7614 | 5.2371 | 4.1254 | 2.5016 | 3.0654 | 2.5112 | 1.7580 | 2.5212 | 3.0767 | 2.5579 | 3.1050 | H12 | 2.8061 | 2.1760 | 1.0949 | 4.2335 | 6.1004 | 5.2067 | 1.7682 | 3.1373 | 2.5948 | 3.0767 | 2.5212 | 1.7689 | 4.4364 | 4.7748 | H13 | 2.8061 | 2.1760 | 1.0949 | 4.2335 | 6.1004 | 5.2067 | 1.7682 | 2.5948 | 3.1373 | 2.5212 | 3.0767 | 1.7689 | 4.7748 | 4.4364 | H14 | 2.1785 | 2.7898 | 4.2147 | 1.0956 | 3.1428 | 2.0823 | 4.8917 | 3.0749 | 2.5213 | 3.1050 | 2.5579 | 4.4364 | 4.7748 | 1.7621 | H15 | 2.1785 | 2.7898 | 4.2147 | 1.0956 | 3.1428 | 2.0823 | 4.8917 | 2.5213 | 3.0749 | 2.5579 | 3.1050 | 4.7748 | 4.4364 | 1.7621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.491 | C1 | C2 | H10 | 109.286 | |
C1 | C2 | H11 | 109.286 | C1 | C4 | C6 | 112.598 | |
C1 | C4 | H14 | 110.473 | C1 | C4 | H15 | 110.473 | |
C2 | C1 | C4 | 111.909 | C2 | C1 | H8 | 109.865 | |
C2 | C1 | H9 | 109.865 | C2 | C3 | H7 | 111.304 | |
C2 | C3 | H12 | 111.023 | C2 | C3 | H13 | 111.023 | |
C3 | C2 | H10 | 109.583 | C3 | C2 | H11 | 109.583 | |
C4 | C1 | H8 | 109.189 | C4 | C1 | H9 | 109.189 | |
C4 | C6 | N5 | 178.626 | C6 | C4 | H14 | 108.018 | |
C6 | C4 | H15 | 108.018 | H7 | C3 | H12 | 107.788 | |
H7 | C3 | H13 | 107.788 | H8 | C1 | H9 | 106.678 | |
H10 | C2 | H11 | 106.427 | H12 | C3 | H13 | 107.754 | |
H14 | C4 | H15 | 107.058 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.329 | |||
2 | C | -0.108 | |||
3 | C | -0.595 | |||
4 | C | 0.020 | |||
5 | N | -0.476 | |||
6 | C | -0.038 | |||
7 | H | 0.163 | |||
8 | H | 0.172 | |||
9 | H | 0.172 | |||
10 | H | 0.152 | |||
11 | H | 0.152 | |||
12 | H | 0.159 | |||
13 | H | 0.159 | |||
14 | H | 0.199 | |||
15 | H | 0.199 |
x | y | z | Total | |
---|---|---|---|---|
3.980 | 1.984 | 0.000 | 4.447 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.450 | 1.765 | 0.000 |
y | 1.765 | 9.521 | 0.000 |
z | 0.000 | 0.000 | 7.427 |
<r2> | 258.474 |
---|---|
(<r2>)1/2 | 16.077 |