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 | -213.507141 |
Energy at 298.15K | -213.519666 |
HF Energy | -213.507141 |
Nuclear repulsion energy | 187.589821 |
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' | 3407 | 3372 | 1.56 | |||
2 | A' | 3070 | 3038 | 33.54 | |||
3 | A' | 3049 | 3017 | 54.01 | |||
4 | A' | 2976 | 2945 | 35.71 | |||
5 | A' | 2966 | 2936 | 34.36 | |||
6 | A' | 2838 | 2809 | 165.88 | |||
7 | A' | 1478 | 1463 | 0.98 | |||
8 | A' | 1451 | 1436 | 1.31 | |||
9 | A' | 1440 | 1426 | 11.17 | |||
10 | A' | 1374 | 1360 | 3.15 | |||
11 | A' | 1345 | 1331 | 0.28 | |||
12 | A' | 1277 | 1264 | 3.40 | |||
13 | A' | 1196 | 1184 | 1.05 | |||
14 | A' | 1127 | 1115 | 11.44 | |||
15 | A' | 1042 | 1031 | 5.74 | |||
16 | A' | 883 | 874 | 9.37 | |||
17 | A' | 798 | 790 | 1.62 | |||
18 | A' | 742 | 734 | 66.20 | |||
19 | A' | 416 | 411 | 0.20 | |||
20 | A' | 248 | 245 | 0.69 | |||
21 | A' | 178 | 176 | 0.88 | |||
22 | A' | 107 | 106 | 0.77 | |||
23 | A" | 3070 | 3038 | 11.86 | |||
24 | A" | 3048 | 3017 | 10.58 | |||
25 | A" | 2975 | 2945 | 26.17 | |||
26 | A" | 2964 | 2934 | 1.86 | |||
27 | A" | 2833 | 2804 | 18.15 | |||
28 | A" | 1466 | 1451 | 5.65 | |||
29 | A" | 1455 | 1440 | 8.73 | |||
30 | A" | 1446 | 1431 | 8.43 | |||
31 | A" | 1426 | 1411 | 10.82 | |||
32 | A" | 1354 | 1340 | 9.63 | |||
33 | A" | 1305 | 1291 | 38.29 | |||
34 | A" | 1238 | 1225 | 4.38 | |||
35 | A" | 1143 | 1131 | 46.99 | |||
36 | A" | 1075 | 1064 | 10.84 | |||
37 | A" | 1035 | 1024 | 3.57 | |||
38 | A" | 923 | 914 | 0.24 | |||
39 | A" | 783 | 775 | 0.39 | |||
40 | A" | 410 | 406 | 0.40 | |||
41 | A" | 250 | 247 | 0.70 | |||
42 | A" | 121 | 120 | 0.90 |
A | B | C |
---|---|---|
0.58628 | 0.06958 | 0.06559 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.017 | -0.284 | 0.000 |
C2 | 0.017 | 0.518 | 1.221 |
C3 | 0.017 | 0.518 | -1.221 |
C4 | 0.017 | -0.373 | 2.462 |
C5 | 0.017 | -0.373 | -2.462 |
H6 | -0.812 | -0.886 | 0.000 |
H7 | -0.836 | 1.237 | 1.272 |
H8 | 0.934 | 1.138 | 1.209 |
H9 | -0.836 | 1.237 | -1.272 |
H10 | 0.934 | 1.138 | -1.209 |
H11 | 0.066 | 0.231 | 3.382 |
H12 | -0.902 | -0.983 | 2.513 |
H13 | 0.877 | -1.060 | 2.444 |
H14 | 0.066 | 0.231 | -3.382 |
H15 | -0.902 | -0.983 | -2.513 |
H16 | 0.877 | -1.060 | -2.444 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4607 | 1.4607 | 2.4636 | 2.4636 | 1.0251 | 2.1589 | 2.0796 | 2.1589 | 2.0796 | 3.4210 | 2.7657 | 2.7046 | 3.4210 | 2.7657 | 2.7046 | C2 | 1.4607 | 2.4416 | 1.5277 | 3.7890 | 2.0372 | 1.1170 | 1.1067 | 2.7314 | 2.6700 | 2.1803 | 2.1833 | 2.1740 | 4.6116 | 4.1280 | 4.0817 | C3 | 1.4607 | 2.4416 | 3.7890 | 1.5277 | 2.0372 | 2.7314 | 2.6700 | 1.1170 | 1.1067 | 4.6116 | 4.1280 | 4.0817 | 2.1803 | 2.1833 | 2.1740 | C4 | 2.4636 | 1.5277 | 3.7890 | 4.9240 | 2.6482 | 2.1760 | 2.1663 | 4.1551 | 4.0743 | 1.1014 | 1.1040 | 1.1012 | 5.8750 | 5.0961 | 5.0279 | C5 | 2.4636 | 3.7890 | 1.5277 | 4.9240 | 2.6482 | 4.1551 | 4.0743 | 2.1760 | 2.1663 | 5.8750 | 5.0961 | 5.0279 | 1.1014 | 1.1040 | 1.1012 | H6 | 1.0251 | 2.0372 | 2.0372 | 2.6482 | 2.6482 | 2.4754 | 2.9341 | 2.4754 | 2.9341 | 3.6681 | 2.5168 | 2.9762 | 3.6681 | 2.5168 | 2.9762 | H7 | 2.1589 | 1.1170 | 2.7314 | 2.1760 | 4.1551 | 2.4754 | 1.7735 | 2.5446 | 3.0494 | 2.5047 | 2.5441 | 3.0961 | 4.8460 | 4.3890 | 4.6928 | H8 | 2.0796 | 1.1067 | 2.6700 | 2.1663 | 4.0743 | 2.9341 | 1.7735 | 3.0494 | 2.4182 | 2.5092 | 3.0931 | 2.5220 | 4.7593 | 4.6608 | 4.2638 | H9 | 2.1589 | 2.7314 | 1.1170 | 4.1551 | 2.1760 | 2.4754 | 2.5446 | 3.0494 | 1.7735 | 4.8460 | 4.3890 | 4.6928 | 2.5047 | 2.5441 | 3.0961 | H10 | 2.0796 | 2.6700 | 1.1067 | 4.0743 | 2.1663 | 2.9341 | 3.0494 | 2.4182 | 1.7735 | 4.7593 | 4.6608 | 4.2638 | 2.5092 | 3.0931 | 2.5220 | H11 | 3.4210 | 2.1803 | 4.6116 | 1.1014 | 5.8750 | 3.6681 | 2.5047 | 2.5092 | 4.8460 | 4.7593 | 1.7785 | 1.7906 | 6.7633 | 6.0959 | 6.0219 | H12 | 2.7657 | 2.1833 | 4.1280 | 1.1040 | 5.0961 | 2.5168 | 2.5441 | 3.0931 | 4.3890 | 4.6608 | 1.7785 | 1.7820 | 6.0959 | 5.0268 | 5.2673 | H13 | 2.7046 | 2.1740 | 4.0817 | 1.1012 | 5.0279 | 2.9762 | 3.0961 | 2.5220 | 4.6928 | 4.2638 | 1.7906 | 1.7820 | 6.0219 | 5.2673 | 4.8877 | H14 | 3.4210 | 4.6116 | 2.1803 | 5.8750 | 1.1014 | 3.6681 | 4.8460 | 4.7593 | 2.5047 | 2.5092 | 6.7633 | 6.0959 | 6.0219 | 1.7785 | 1.7906 | H15 | 2.7657 | 4.1280 | 2.1833 | 5.0961 | 1.1040 | 2.5168 | 4.3890 | 4.6608 | 2.5441 | 3.0931 | 6.0959 | 5.0268 | 5.2673 | 1.7785 | 1.7820 | H16 | 2.7046 | 4.0817 | 2.1740 | 5.0279 | 1.1012 | 2.9762 | 4.6928 | 4.2638 | 3.0961 | 2.5220 | 6.0219 | 5.2673 | 4.8877 | 1.7906 | 1.7820 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 111.033 | N1 | C2 | H7 | 113.084 | |
N1 | C2 | H8 | 107.390 | N1 | C3 | C5 | 111.033 | |
N1 | C3 | H9 | 113.084 | N1 | C3 | H10 | 107.390 | |
C2 | N1 | C3 | 113.393 | C2 | N1 | H6 | 108.814 | |
C2 | C4 | H11 | 111.015 | C2 | C4 | H12 | 111.096 | |
C2 | C4 | H13 | 110.522 | C3 | N1 | H6 | 108.814 | |
C3 | C5 | H14 | 111.015 | C3 | C5 | H15 | 111.096 | |
C3 | C5 | H16 | 110.522 | C4 | C2 | H7 | 109.752 | |
C4 | C2 | H8 | 109.592 | C5 | C3 | H8 | 151.023 | |
C5 | C3 | H10 | 109.592 | H7 | C2 | H8 | 105.790 | |
H9 | C3 | H10 | 105.790 | H11 | C4 | H12 | 107.497 | |
H11 | C4 | H13 | 108.775 | H12 | C4 | H13 | 107.815 | |
H14 | C5 | H15 | 107.497 | H14 | C5 | H16 | 108.775 | |
H15 | C5 | H16 | 107.815 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.272 | |||
2 | C | -0.125 | |||
3 | C | -0.125 | |||
4 | C | -0.420 | |||
5 | C | -0.420 | |||
6 | H | 0.210 | |||
7 | H | 0.082 | |||
8 | H | 0.112 | |||
9 | H | 0.082 | |||
10 | H | 0.112 | |||
11 | H | 0.125 | |||
12 | H | 0.121 | |||
13 | H | 0.137 | |||
14 | H | 0.125 | |||
15 | H | 0.121 | |||
16 | H | 0.137 |
x | y | z | Total | |
---|---|---|---|---|
-0.689 | 0.257 | 0.000 | 0.736 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.172 | 0.091 | 0.000 |
y | 0.091 | 7.647 | 0.000 |
z | 0.000 | 0.000 | 10.042 |
<r2> | 188.314 |
---|---|
(<r2>)1/2 | 13.723 |