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 | -213.618712 |
Energy at 298.15K | -213.631410 |
HF Energy | -213.618712 |
Nuclear repulsion energy | 188.021854 |
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' | 3538 | 3538 | 0.34 | |||
2 | A' | 3174 | 3174 | 36.26 | |||
3 | A' | 3155 | 3155 | 61.93 | |||
4 | A' | 3092 | 3092 | 60.21 | |||
5 | A' | 3078 | 3078 | 11.45 | |||
6 | A' | 2965 | 2965 | 171.55 | |||
7 | A' | 1583 | 1583 | 0.92 | |||
8 | A' | 1552 | 1552 | 3.63 | |||
9 | A' | 1541 | 1541 | 17.88 | |||
10 | A' | 1467 | 1467 | 5.87 | |||
11 | A' | 1452 | 1452 | 1.03 | |||
12 | A' | 1338 | 1338 | 2.38 | |||
13 | A' | 1263 | 1263 | 3.71 | |||
14 | A' | 1200 | 1200 | 14.77 | |||
15 | A' | 1099 | 1099 | 5.30 | |||
16 | A' | 918 | 918 | 1.67 | |||
17 | A' | 856 | 856 | 2.25 | |||
18 | A' | 657 | 657 | 127.70 | |||
19 | A' | 434 | 434 | 1.81 | |||
20 | A' | 254 | 254 | 1.28 | |||
21 | A' | 189 | 189 | 2.19 | |||
22 | A' | 106 | 106 | 1.72 | |||
23 | A" | 3174 | 3174 | 10.59 | |||
24 | A" | 3154 | 3154 | 14.58 | |||
25 | A" | 3092 | 3092 | 0.65 | |||
26 | A" | 3077 | 3077 | 23.77 | |||
27 | A" | 2962 | 2962 | 13.27 | |||
28 | A" | 1571 | 1571 | 2.83 | |||
29 | A" | 1554 | 1554 | 0.69 | |||
30 | A" | 1545 | 1545 | 14.00 | |||
31 | A" | 1522 | 1522 | 24.78 | |||
32 | A" | 1461 | 1461 | 20.56 | |||
33 | A" | 1397 | 1397 | 20.91 | |||
34 | A" | 1316 | 1316 | 4.89 | |||
35 | A" | 1227 | 1227 | 52.44 | |||
36 | A" | 1160 | 1160 | 9.63 | |||
37 | A" | 1101 | 1101 | 5.37 | |||
38 | A" | 979 | 979 | 0.07 | |||
39 | A" | 843 | 843 | 0.33 | |||
40 | A" | 437 | 437 | 0.61 | |||
41 | A" | 256 | 256 | 0.77 | |||
42 | A" | 115 | 115 | 1.40 |
A | B | C |
---|---|---|
0.57871 | 0.06998 | 0.06572 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.015 | -0.246 | 0.000 |
C2 | 0.015 | 0.532 | 1.235 |
C3 | 0.015 | 0.532 | -1.235 |
C4 | 0.015 | -0.390 | 2.450 |
C5 | 0.015 | -0.390 | -2.450 |
H6 | -0.689 | -0.981 | 0.000 |
H7 | -0.843 | 1.230 | 1.293 |
H8 | 0.920 | 1.151 | 1.239 |
H9 | -0.843 | 1.230 | -1.293 |
H10 | 0.920 | 1.151 | -1.239 |
H11 | 0.058 | 0.182 | 3.380 |
H12 | -0.894 | -1.001 | 2.473 |
H13 | 0.876 | -1.061 | 2.406 |
H14 | 0.058 | 0.182 | -3.380 |
H15 | -0.894 | -1.001 | -2.473 |
H16 | 0.876 | -1.061 | -2.406 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4598 | 1.4598 | 2.4539 | 2.4539 | 1.0175 | 2.1413 | 2.0748 | 2.1413 | 2.0748 | 3.4071 | 2.7409 | 2.6822 | 3.4071 | 2.7409 | 2.6822 | C2 | 1.4598 | 2.4704 | 1.5249 | 3.7985 | 2.0760 | 1.1068 | 1.0965 | 2.7596 | 2.7060 | 2.1734 | 2.1701 | 2.1565 | 4.6285 | 4.1144 | 4.0667 | C3 | 1.4598 | 2.4704 | 3.7985 | 1.5249 | 2.0760 | 2.7596 | 2.7060 | 1.1068 | 1.0965 | 4.6285 | 4.1144 | 4.0667 | 2.1734 | 2.1701 | 2.1565 | C4 | 2.4539 | 1.5249 | 3.7985 | 4.8994 | 2.6163 | 2.1670 | 2.1589 | 4.1677 | 4.0986 | 1.0929 | 1.0956 | 1.0925 | 5.8577 | 5.0431 | 4.9767 | C5 | 2.4539 | 3.7985 | 1.5249 | 4.8994 | 2.6163 | 4.1677 | 4.0986 | 2.1670 | 2.1589 | 5.8577 | 5.0431 | 4.9767 | 1.0929 | 1.0956 | 1.0925 | H6 | 1.0175 | 2.0760 | 2.0760 | 2.6163 | 2.6163 | 2.5658 | 2.9441 | 2.5658 | 2.9441 | 3.6515 | 2.4816 | 2.8710 | 3.6515 | 2.4816 | 2.8710 | H7 | 2.1413 | 1.1068 | 2.7596 | 2.1670 | 4.1677 | 2.5658 | 1.7651 | 2.5868 | 3.0861 | 2.5022 | 2.5239 | 3.0723 | 4.8731 | 4.3777 | 4.6782 | H8 | 2.0748 | 1.0965 | 2.7060 | 2.1589 | 4.0986 | 2.9441 | 1.7651 | 3.0861 | 2.4774 | 2.5033 | 3.0735 | 2.5017 | 4.7972 | 4.6583 | 4.2637 | H9 | 2.1413 | 2.7596 | 1.1068 | 4.1677 | 2.1670 | 2.5658 | 2.5868 | 3.0861 | 1.7651 | 4.8731 | 4.3777 | 4.6782 | 2.5022 | 2.5239 | 3.0723 | H10 | 2.0748 | 2.7060 | 1.0965 | 4.0986 | 2.1589 | 2.9441 | 3.0861 | 2.4774 | 1.7651 | 4.7972 | 4.6583 | 4.2637 | 2.5033 | 3.0735 | 2.5017 | H11 | 3.4071 | 2.1734 | 4.6285 | 1.0929 | 5.8577 | 3.6515 | 2.5022 | 2.5033 | 4.8731 | 4.7972 | 1.7688 | 1.7788 | 6.7596 | 6.0467 | 5.9741 | H12 | 2.7409 | 2.1701 | 4.1144 | 1.0956 | 5.0431 | 2.4816 | 2.5239 | 3.0735 | 4.3777 | 4.6583 | 1.7688 | 1.7724 | 6.0467 | 4.9460 | 5.1904 | H13 | 2.6822 | 2.1565 | 4.0667 | 1.0925 | 4.9767 | 2.8710 | 3.0723 | 2.5017 | 4.6782 | 4.2637 | 1.7788 | 1.7724 | 5.9741 | 5.1904 | 4.8117 | H14 | 3.4071 | 4.6285 | 2.1734 | 5.8577 | 1.0929 | 3.6515 | 4.8731 | 4.7972 | 2.5022 | 2.5033 | 6.7596 | 6.0467 | 5.9741 | 1.7688 | 1.7788 | H15 | 2.7409 | 4.1144 | 2.1701 | 5.0431 | 1.0956 | 2.4816 | 4.3777 | 4.6583 | 2.5239 | 3.0735 | 6.0467 | 4.9460 | 5.1904 | 1.7688 | 1.7724 | H16 | 2.6822 | 4.0667 | 2.1565 | 4.9767 | 1.0925 | 2.8710 | 4.6782 | 4.2637 | 3.0723 | 2.5017 | 5.9741 | 5.1904 | 4.8117 | 1.7788 | 1.7724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 110.585 | N1 | C2 | H7 | 112.357 | |
N1 | C2 | H8 | 107.667 | N1 | C3 | C5 | 110.585 | |
N1 | C3 | H9 | 112.357 | N1 | C3 | H10 | 107.667 | |
C2 | N1 | C3 | 115.593 | C2 | N1 | H6 | 112.641 | |
C2 | C4 | H11 | 111.168 | C2 | C4 | H12 | 110.741 | |
C2 | C4 | H13 | 109.853 | C3 | N1 | H6 | 112.641 | |
C3 | C5 | H14 | 111.168 | C3 | C5 | H15 | 110.741 | |
C3 | C5 | H16 | 109.853 | C4 | C2 | H7 | 109.834 | |
C4 | C2 | H8 | 109.805 | C5 | C3 | H8 | 150.045 | |
C5 | C3 | H10 | 109.805 | H7 | C2 | H8 | 106.469 | |
H9 | C3 | H10 | 106.469 | H11 | C4 | H12 | 107.843 | |
H11 | C4 | H13 | 108.959 | H12 | C4 | H13 | 108.195 | |
H14 | C5 | H15 | 107.843 | H14 | C5 | H16 | 108.959 | |
H15 | C5 | H16 | 108.195 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.610 | |||
2 | C | -0.118 | |||
3 | C | -0.118 | |||
4 | C | -0.450 | |||
5 | C | -0.450 | |||
6 | H | 0.285 | |||
7 | H | 0.118 | |||
8 | H | 0.154 | |||
9 | H | 0.118 | |||
10 | H | 0.154 | |||
11 | H | 0.149 | |||
12 | H | 0.141 | |||
13 | H | 0.168 | |||
14 | H | 0.149 | |||
15 | H | 0.141 | |||
16 | H | 0.168 |
x | y | z | Total | |
---|---|---|---|---|
-0.892 | 0.288 | 0.000 | 0.937 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.678 | 0.137 | 0.000 |
y | 0.137 | 7.088 | 0.000 |
z | 0.000 | 0.000 | 8.735 |
<r2> | 187.720 |
---|---|
(<r2>)1/2 | 13.701 |