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 | -213.698368 |
Energy at 298.15K | -213.710994 |
HF Energy | -213.698368 |
Nuclear repulsion energy | 187.179523 |
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' | 3589 | 3589 | 1.11 | |||
2 | A' | 3179 | 3179 | 72.61 | |||
3 | A' | 3155 | 3155 | 109.96 | |||
4 | A' | 3092 | 3092 | 71.30 | |||
5 | A' | 3062 | 3062 | 25.83 | |||
6 | A' | 2965 | 2965 | 230.32 | |||
7 | A' | 1562 | 1562 | 3.96 | |||
8 | A' | 1537 | 1537 | 5.78 | |||
9 | A' | 1531 | 1531 | 23.69 | |||
10 | A' | 1462 | 1462 | 5.25 | |||
11 | A' | 1441 | 1441 | 6.26 | |||
12 | A' | 1332 | 1332 | 2.30 | |||
13 | A' | 1249 | 1249 | 4.41 | |||
14 | A' | 1188 | 1188 | 17.25 | |||
15 | A' | 1098 | 1098 | 5.59 | |||
16 | A' | 917 | 917 | 3.98 | |||
17 | A' | 851 | 851 | 5.69 | |||
18 | A' | 662 | 662 | 127.99 | |||
19 | A' | 428 | 428 | 1.82 | |||
20 | A' | 250 | 250 | 1.72 | |||
21 | A' | 189 | 189 | 2.44 | |||
22 | A' | 112 | 112 | 2.15 | |||
23 | A" | 3178 | 3178 | 17.71 | |||
24 | A" | 3154 | 3154 | 29.00 | |||
25 | A" | 3092 | 3092 | 0.06 | |||
26 | A" | 3061 | 3061 | 46.97 | |||
27 | A" | 2959 | 2959 | 18.69 | |||
28 | A" | 1551 | 1551 | 2.59 | |||
29 | A" | 1541 | 1541 | 1.94 | |||
30 | A" | 1533 | 1533 | 13.04 | |||
31 | A" | 1512 | 1512 | 27.74 | |||
32 | A" | 1453 | 1453 | 31.82 | |||
33 | A" | 1392 | 1392 | 10.15 | |||
34 | A" | 1304 | 1304 | 5.61 | |||
35 | A" | 1223 | 1223 | 53.98 | |||
36 | A" | 1149 | 1149 | 7.71 | |||
37 | A" | 1093 | 1093 | 5.02 | |||
38 | A" | 973 | 973 | 0.00 | |||
39 | A" | 835 | 835 | 0.73 | |||
40 | A" | 434 | 434 | 0.70 | |||
41 | A" | 251 | 251 | 0.67 | |||
42 | A" | 96 | 96 | 1.43 |
A | B | C |
---|---|---|
0.57887 | 0.06908 | 0.06496 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.015 | -0.254 | 0.000 |
C2 | 0.015 | 0.531 | 1.240 |
C3 | 0.015 | 0.531 | -1.240 |
C4 | 0.015 | -0.387 | 2.467 |
C5 | 0.015 | -0.387 | -2.467 |
H6 | -0.703 | -0.976 | 0.000 |
H7 | -0.846 | 1.226 | 1.296 |
H8 | 0.921 | 1.151 | 1.246 |
H9 | -0.846 | 1.226 | -1.296 |
H10 | 0.921 | 1.151 | -1.246 |
H11 | 0.050 | 0.198 | 3.392 |
H12 | -0.891 | -1.005 | 2.494 |
H13 | 0.882 | -1.054 | 2.437 |
H14 | 0.050 | 0.198 | -3.392 |
H15 | -0.891 | -1.005 | -2.494 |
H16 | 0.882 | -1.054 | -2.437 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4676 | 1.4676 | 2.4708 | 2.4708 | 1.0179 | 2.1476 | 2.0850 | 2.1476 | 2.0850 | 3.4223 | 2.7582 | 2.7078 | 3.4223 | 2.7582 | 2.7078 | C2 | 1.4676 | 2.4797 | 1.5329 | 3.8191 | 2.0792 | 1.1082 | 1.0974 | 2.7664 | 2.7174 | 2.1781 | 2.1809 | 2.1674 | 4.6440 | 4.1385 | 4.0970 | C3 | 1.4676 | 2.4797 | 3.8191 | 1.5329 | 2.0792 | 2.7664 | 2.7174 | 1.1082 | 1.0974 | 4.6440 | 4.1385 | 4.0970 | 2.1781 | 2.1809 | 2.1674 | C4 | 2.4708 | 1.5329 | 3.8191 | 4.9345 | 2.6361 | 2.1720 | 2.1625 | 4.1837 | 4.1201 | 1.0950 | 1.0974 | 1.0941 | 5.8886 | 5.0815 | 5.0251 | C5 | 2.4708 | 3.8191 | 1.5329 | 4.9345 | 2.6361 | 4.1837 | 4.1201 | 2.1720 | 2.1625 | 5.8886 | 5.0815 | 5.0251 | 1.0950 | 1.0974 | 1.0941 | H6 | 1.0179 | 2.0792 | 2.0792 | 2.6361 | 2.6361 | 2.5588 | 2.9515 | 2.5588 | 2.9515 | 3.6676 | 2.5017 | 2.9086 | 3.6676 | 2.5017 | 2.9086 | H7 | 2.1476 | 1.1082 | 2.7664 | 2.1720 | 4.1837 | 2.5588 | 1.7694 | 2.5910 | 3.0965 | 2.5012 | 2.5336 | 3.0805 | 4.8820 | 4.3984 | 4.7032 | H8 | 2.0850 | 1.0974 | 2.7174 | 2.1625 | 4.1201 | 2.9515 | 1.7694 | 3.0965 | 2.4924 | 2.5040 | 3.0807 | 2.5059 | 4.8144 | 4.6824 | 4.2929 | H9 | 2.1476 | 2.7664 | 1.1082 | 4.1837 | 2.1720 | 2.5588 | 2.5910 | 3.0965 | 1.7694 | 4.8820 | 4.3984 | 4.7032 | 2.5012 | 2.5336 | 3.0805 | H10 | 2.0850 | 2.7174 | 1.0974 | 4.1201 | 2.1625 | 2.9515 | 3.0965 | 2.4924 | 1.7694 | 4.8144 | 4.6824 | 4.2929 | 2.5040 | 3.0807 | 2.5059 | H11 | 3.4223 | 2.1781 | 4.6440 | 1.0950 | 5.8886 | 3.6676 | 2.5012 | 2.5040 | 4.8820 | 4.8144 | 1.7721 | 1.7806 | 6.7841 | 6.0816 | 6.0201 | H12 | 2.7582 | 2.1809 | 4.1385 | 1.0974 | 5.0815 | 2.5017 | 2.5336 | 3.0807 | 4.3984 | 4.6824 | 1.7721 | 1.7752 | 6.0816 | 4.9889 | 5.2413 | H13 | 2.7078 | 2.1674 | 4.0970 | 1.0941 | 5.0251 | 2.9086 | 3.0805 | 2.5059 | 4.7032 | 4.2929 | 1.7806 | 1.7752 | 6.0201 | 5.2413 | 4.8748 | H14 | 3.4223 | 4.6440 | 2.1781 | 5.8886 | 1.0950 | 3.6676 | 4.8820 | 4.8144 | 2.5012 | 2.5040 | 6.7841 | 6.0816 | 6.0201 | 1.7721 | 1.7806 | H15 | 2.7582 | 4.1385 | 2.1809 | 5.0815 | 1.0974 | 2.5017 | 4.3984 | 4.6824 | 2.5336 | 3.0807 | 6.0816 | 4.9889 | 5.2413 | 1.7721 | 1.7752 | H16 | 2.7078 | 4.0970 | 2.1674 | 5.0251 | 1.0941 | 2.9086 | 4.7032 | 4.2929 | 3.0805 | 2.5059 | 6.0201 | 5.2413 | 4.8748 | 1.7806 | 1.7752 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 110.848 | N1 | C2 | H7 | 112.214 | |
N1 | C2 | H8 | 107.881 | N1 | C3 | C5 | 110.848 | |
N1 | C3 | H9 | 112.214 | N1 | C3 | H10 | 107.881 | |
C2 | N1 | C3 | 115.297 | C2 | N1 | H6 | 112.292 | |
C2 | C4 | H11 | 110.859 | C2 | C4 | H12 | 110.934 | |
C2 | C4 | H13 | 110.061 | C3 | N1 | H6 | 112.292 | |
C3 | C5 | H14 | 110.859 | C3 | C5 | H15 | 110.934 | |
C3 | C5 | H16 | 110.061 | C4 | C2 | H7 | 109.602 | |
C4 | C2 | H8 | 109.488 | C5 | C3 | H8 | 150.358 | |
C5 | C3 | H10 | 109.488 | H7 | C2 | H8 | 106.678 | |
H9 | C3 | H10 | 106.678 | H11 | C4 | H12 | 107.857 | |
H11 | C4 | H13 | 108.853 | H12 | C4 | H13 | 108.192 | |
H14 | C5 | H15 | 107.857 | H14 | C5 | H16 | 108.853 | |
H15 | C5 | H16 | 108.192 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.362 | |||
2 | C | -0.267 | |||
3 | C | -0.267 | |||
4 | C | -0.648 | |||
5 | C | -0.648 | |||
6 | H | 0.256 | |||
7 | H | 0.165 | |||
8 | H | 0.197 | |||
9 | H | 0.165 | |||
10 | H | 0.197 | |||
11 | H | 0.199 | |||
12 | H | 0.187 | |||
13 | H | 0.220 | |||
14 | H | 0.199 | |||
15 | H | 0.187 | |||
16 | H | 0.220 |
x | y | z | Total | |
---|---|---|---|---|
-0.982 | 0.463 | 0.000 | 1.086 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.497 | 0.161 | 0.000 |
y | 0.161 | 6.927 | 0.000 |
z | 0.000 | 0.000 | 8.627 |
<r2> | 189.237 |
---|---|
(<r2>)1/2 | 13.756 |