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 | -213.726767 |
Energy at 298.15K | -213.739322 |
HF Energy | -213.726767 |
Nuclear repulsion energy | 186.518619 |
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' | 3364 | 3351 | 2.60 | |||
2 | A' | 3026 | 3014 | 57.21 | |||
3 | A' | 3007 | 2995 | 83.21 | |||
4 | A' | 2954 | 2942 | 68.31 | |||
5 | A' | 2948 | 2937 | 9.42 | |||
6 | A' | 2818 | 2807 | 211.40 | |||
7 | A' | 1493 | 1487 | 1.03 | |||
8 | A' | 1469 | 1463 | 2.18 | |||
9 | A' | 1456 | 1451 | 14.41 | |||
10 | A' | 1385 | 1379 | 4.05 | |||
11 | A' | 1365 | 1359 | 0.59 | |||
12 | A' | 1284 | 1279 | 3.30 | |||
13 | A' | 1198 | 1193 | 1.24 | |||
14 | A' | 1123 | 1119 | 8.38 | |||
15 | A' | 1005 | 1001 | 5.11 | |||
16 | A' | 884 | 881 | 8.52 | |||
17 | A' | 809 | 806 | 0.98 | |||
18 | A' | 747 | 744 | 69.89 | |||
19 | A' | 410 | 409 | 0.08 | |||
20 | A' | 253 | 252 | 0.55 | |||
21 | A' | 181 | 181 | 0.68 | |||
22 | A' | 106 | 105 | 1.10 | |||
23 | A" | 3026 | 3014 | 13.44 | |||
24 | A" | 3006 | 2995 | 21.04 | |||
25 | A" | 2952 | 2941 | 30.38 | |||
26 | A" | 2945 | 2933 | 6.73 | |||
27 | A" | 2812 | 2801 | 19.69 | |||
28 | A" | 1482 | 1476 | 2.92 | |||
29 | A" | 1469 | 1464 | 4.68 | |||
30 | A" | 1464 | 1458 | 12.01 | |||
31 | A" | 1442 | 1436 | 9.36 | |||
32 | A" | 1373 | 1368 | 9.90 | |||
33 | A" | 1319 | 1314 | 33.00 | |||
34 | A" | 1251 | 1246 | 5.85 | |||
35 | A" | 1097 | 1093 | 35.69 | |||
36 | A" | 1078 | 1074 | 38.70 | |||
37 | A" | 1031 | 1027 | 0.03 | |||
38 | A" | 907 | 903 | 0.91 | |||
39 | A" | 795 | 792 | 0.25 | |||
40 | A" | 416 | 414 | 0.48 | |||
41 | A" | 254 | 253 | 0.81 | |||
42 | A" | 117 | 117 | 1.19 |
A | B | C |
---|---|---|
0.58163 | 0.06844 | 0.06452 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.017 | -0.281 | 0.000 |
C2 | 0.017 | 0.524 | 1.237 |
C3 | 0.017 | 0.524 | -1.237 |
C4 | 0.017 | -0.378 | 2.481 |
C5 | 0.017 | -0.378 | -2.481 |
H6 | -0.816 | -0.879 | 0.000 |
H7 | -0.839 | 1.234 | 1.289 |
H8 | 0.930 | 1.142 | 1.230 |
H9 | -0.839 | 1.234 | -1.289 |
H10 | 0.930 | 1.142 | -1.230 |
H11 | 0.081 | 0.220 | 3.402 |
H12 | -0.905 | -0.977 | 2.537 |
H13 | 0.870 | -1.071 | 2.451 |
H14 | 0.081 | 0.220 | -3.402 |
H15 | -0.905 | -0.977 | -2.537 |
H16 | 0.870 | -1.071 | -2.451 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4755 | 1.4755 | 2.4833 | 2.4833 | 1.0258 | 2.1657 | 2.0907 | 2.1657 | 2.0907 | 3.4389 | 2.7883 | 2.7131 | 3.4389 | 2.7883 | 2.7131 | C2 | 1.4755 | 2.4734 | 1.5374 | 3.8260 | 2.0476 | 1.1136 | 1.1026 | 2.7602 | 2.7018 | 2.1869 | 2.1903 | 2.1788 | 4.6486 | 4.1652 | 4.1078 | C3 | 1.4755 | 2.4734 | 3.8260 | 1.5374 | 2.0476 | 2.7602 | 2.7018 | 1.1136 | 1.1026 | 4.6486 | 4.1652 | 4.1078 | 2.1869 | 2.1903 | 2.1788 | C4 | 2.4833 | 1.5374 | 3.8260 | 4.9628 | 2.6650 | 2.1803 | 2.1707 | 4.1895 | 4.1133 | 1.0997 | 1.1016 | 1.0988 | 5.9137 | 5.1379 | 5.0536 | C5 | 2.4833 | 3.8260 | 1.5374 | 4.9628 | 2.6650 | 4.1895 | 4.1133 | 2.1803 | 2.1707 | 5.9137 | 5.1379 | 5.0536 | 1.0997 | 1.1016 | 1.0988 | H6 | 1.0258 | 2.0476 | 2.0476 | 2.6650 | 2.6650 | 2.4755 | 2.9407 | 2.4755 | 2.9407 | 3.6856 | 2.5408 | 2.9811 | 3.6856 | 2.5408 | 2.9811 | H7 | 2.1657 | 1.1136 | 2.7602 | 2.1803 | 4.1895 | 2.4755 | 1.7727 | 2.5789 | 3.0799 | 2.5168 | 2.5399 | 3.0958 | 4.8866 | 4.4202 | 4.7146 | H8 | 2.0907 | 1.1026 | 2.7018 | 2.1707 | 4.1133 | 2.9407 | 1.7727 | 3.0799 | 2.4598 | 2.5075 | 3.0939 | 2.5291 | 4.7981 | 4.6962 | 4.2961 | H9 | 2.1657 | 2.7602 | 1.1136 | 4.1895 | 2.1803 | 2.4755 | 2.5789 | 3.0799 | 1.7727 | 4.8866 | 4.4202 | 4.7146 | 2.5168 | 2.5399 | 3.0958 | H10 | 2.0907 | 2.7018 | 1.1026 | 4.1133 | 2.1707 | 2.9407 | 3.0799 | 2.4598 | 1.7727 | 4.7981 | 4.6962 | 4.2961 | 2.5075 | 3.0939 | 2.5291 | H11 | 3.4389 | 2.1869 | 4.6486 | 1.0997 | 5.9137 | 3.6856 | 2.5168 | 2.5075 | 4.8866 | 4.7981 | 1.7761 | 1.7870 | 6.8031 | 6.1382 | 6.0455 | H12 | 2.7883 | 2.1903 | 4.1652 | 1.1016 | 5.1379 | 2.5408 | 2.5399 | 3.0939 | 4.4202 | 4.6962 | 1.7761 | 1.7796 | 6.1382 | 5.0747 | 5.2960 | H13 | 2.7131 | 2.1788 | 4.1078 | 1.0988 | 5.0536 | 2.9811 | 3.0958 | 2.5291 | 4.7146 | 4.2961 | 1.7870 | 1.7796 | 6.0455 | 5.2960 | 4.9029 | H14 | 3.4389 | 4.6486 | 2.1869 | 5.9137 | 1.0997 | 3.6856 | 4.8866 | 4.7981 | 2.5168 | 2.5075 | 6.8031 | 6.1382 | 6.0455 | 1.7761 | 1.7870 | H15 | 2.7883 | 4.1652 | 2.1903 | 5.1379 | 1.1016 | 2.5408 | 4.4202 | 4.6962 | 2.5399 | 3.0939 | 6.1382 | 5.0747 | 5.2960 | 1.7761 | 1.7796 | H16 | 2.7131 | 4.1078 | 2.1788 | 5.0536 | 1.0988 | 2.9811 | 4.7146 | 4.2961 | 3.0958 | 2.5291 | 6.0455 | 5.2960 | 4.9029 | 1.7870 | 1.7796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 111.004 | N1 | C2 | H7 | 112.792 | |
N1 | C2 | H8 | 107.495 | N1 | C3 | C5 | 111.004 | |
N1 | C3 | H9 | 112.792 | N1 | C3 | H10 | 107.495 | |
C2 | N1 | C3 | 113.893 | C2 | N1 | H6 | 108.552 | |
C2 | C4 | H11 | 110.966 | C2 | C4 | H12 | 111.117 | |
C2 | C4 | H13 | 110.373 | C3 | N1 | H6 | 108.552 | |
C3 | C5 | H14 | 110.966 | C3 | C5 | H15 | 111.117 | |
C3 | C5 | H16 | 110.373 | C4 | C2 | H7 | 109.624 | |
C4 | C2 | H8 | 109.519 | C5 | C3 | H8 | 150.860 | |
C5 | C3 | H10 | 109.519 | H7 | C2 | H8 | 106.237 | |
H9 | C3 | H10 | 106.237 | H11 | C4 | H12 | 107.578 | |
H11 | C4 | H13 | 108.748 | H12 | C4 | H13 | 107.949 | |
H14 | C5 | H15 | 107.578 | H14 | C5 | H16 | 108.748 | |
H15 | C5 | H16 | 107.949 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.353 | |||
2 | C | -0.092 | |||
3 | C | -0.092 | |||
4 | C | -0.290 | |||
5 | C | -0.290 | |||
6 | H | 0.169 | |||
7 | H | 0.073 | |||
8 | H | 0.101 | |||
9 | H | 0.073 | |||
10 | H | 0.101 | |||
11 | H | 0.099 | |||
12 | H | 0.094 | |||
13 | H | 0.106 | |||
14 | H | 0.099 | |||
15 | H | 0.094 | |||
16 | H | 0.106 |
x | y | z | Total | |
---|---|---|---|---|
-0.751 | 0.399 | 0.000 | 0.850 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.667 | -0.015 | 0.000 |
y | -0.015 | 8.267 | 0.000 |
z | 0.000 | 0.000 | 10.741 |
<r2> | 191.528 |
---|---|
(<r2>)1/2 | 13.839 |