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 | -37.948673 |
Energy at 298.15K | -37.961463 |
Nuclear repulsion energy | 108.090541 |
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' | 3730 | 3403 | 0.85 | |||
2 | A' | 3220 | 2939 | 85.78 | |||
3 | A' | 3166 | 2889 | 82.96 | |||
4 | A' | 3140 | 2866 | 10.87 | |||
5 | A' | 3131 | 2857 | 118.06 | |||
6 | A' | 3125 | 2852 | 18.71 | |||
7 | A' | 1840 | 1679 | 41.74 | |||
8 | A' | 1653 | 1508 | 6.97 | |||
9 | A' | 1641 | 1497 | 0.73 | |||
10 | A' | 1634 | 1491 | 1.04 | |||
11 | A' | 1630 | 1488 | 0.31 | |||
12 | A' | 1552 | 1416 | 2.60 | |||
13 | A' | 1531 | 1397 | 11.01 | |||
14 | A' | 1505 | 1373 | 3.34 | |||
15 | A' | 1412 | 1289 | 2.77 | |||
16 | A' | 1226 | 1119 | 7.95 | |||
17 | A' | 1178 | 1075 | 34.18 | |||
18 | A' | 1141 | 1041 | 0.87 | |||
19 | A' | 1071 | 977 | 10.08 | |||
20 | A' | 972 | 887 | 7.39 | |||
21 | A' | 717 | 654 | 346.04 | |||
22 | A' | 452 | 413 | 11.80 | |||
23 | A' | 414 | 378 | 0.46 | |||
24 | A' | 194 | 177 | 2.46 | |||
25 | A" | 3855 | 3518 | 0.21 | |||
26 | A" | 3227 | 2944 | 230.13 | |||
27 | A" | 3217 | 2936 | 2.25 | |||
28 | A" | 3181 | 2903 | 19.69 | |||
29 | A" | 3159 | 2883 | 1.99 | |||
30 | A" | 1637 | 1493 | 7.44 | |||
31 | A" | 1487 | 1356 | 0.03 | |||
32 | A" | 1433 | 1308 | 0.14 | |||
33 | A" | 1412 | 1288 | 0.39 | |||
34 | A" | 1341 | 1224 | 0.09 | |||
35 | A" | 1114 | 1017 | 0.00 | |||
36 | A" | 993 | 906 | 0.15 | |||
37 | A" | 853 | 778 | 0.31 | |||
38 | A" | 794 | 724 | 2.15 | |||
39 | A" | 250 | 228 | 7.37 | |||
40 | A" | 245 | 224 | 47.19 | |||
41 | A" | 119 | 109 | 0.02 | |||
42 | A" | 108 | 98 | 3.43 |
A | B | C |
---|---|---|
0.59885 | 0.06360 | 0.06062 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 2.547 | 0.395 | 0.000 |
C2 | 1.337 | -0.440 | 0.000 |
C3 | 0.000 | 0.335 | 0.000 |
C4 | -1.234 | -0.591 | 0.000 |
C5 | -2.568 | 0.182 | 0.000 |
H6 | 2.692 | 0.933 | 0.829 |
H7 | 2.692 | 0.933 | -0.829 |
H8 | 1.381 | -1.089 | 0.871 |
H9 | 1.381 | -1.089 | -0.871 |
H10 | -0.034 | 0.987 | -0.874 |
H11 | -0.034 | 0.987 | 0.874 |
H12 | -1.195 | -1.243 | 0.873 |
H13 | -1.195 | -1.243 | -0.873 |
H14 | -3.417 | -0.498 | 0.000 |
H15 | -2.651 | 0.818 | 0.879 |
H16 | -2.651 | 0.818 | -0.879 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4700 | 2.5474 | 3.9073 | 5.1195 | 0.9994 | 0.9994 | 2.0782 | 2.0782 | 2.7878 | 2.7878 | 4.1767 | 4.1767 | 6.0302 | 5.2886 | 5.2886 | C2 | 1.4700 | 1.5453 | 2.5753 | 3.9544 | 2.1000 | 2.1000 | 1.0869 | 1.0869 | 2.1626 | 2.1626 | 2.7958 | 2.7958 | 4.7541 | 4.2730 | 4.2730 | C3 | 2.5474 | 1.5453 | 1.5431 | 2.5730 | 2.8794 | 2.8794 | 2.1662 | 2.1662 | 1.0906 | 1.0906 | 2.1633 | 2.1633 | 3.5171 | 2.8345 | 2.8345 | C4 | 3.9073 | 2.5753 | 1.5431 | 1.5421 | 4.2924 | 4.2924 | 2.8006 | 2.8006 | 2.1667 | 2.1667 | 1.0897 | 1.0897 | 2.1849 | 2.1832 | 2.1832 | C5 | 5.1195 | 3.9544 | 2.5730 | 1.5421 | 5.3779 | 5.3779 | 4.2389 | 4.2389 | 2.7994 | 2.7994 | 2.1625 | 2.1625 | 1.0874 | 1.0880 | 1.0880 | H6 | 0.9994 | 2.1000 | 2.8794 | 4.2924 | 5.3779 | 1.6586 | 2.4103 | 2.9494 | 3.2143 | 2.7262 | 4.4549 | 4.7687 | 6.3288 | 5.3444 | 5.6106 | H7 | 0.9994 | 2.1000 | 2.8794 | 4.2924 | 5.3779 | 1.6586 | 2.9494 | 2.4103 | 2.7262 | 3.2143 | 4.7687 | 4.4549 | 6.3288 | 5.6106 | 5.3444 | H8 | 2.0782 | 1.0869 | 2.1662 | 2.8006 | 4.2389 | 2.4103 | 2.9494 | 1.7418 | 3.0581 | 2.5114 | 2.5805 | 3.1143 | 4.9118 | 4.4600 | 4.7910 | H9 | 2.0782 | 1.0869 | 2.1662 | 2.8006 | 4.2389 | 2.9494 | 2.4103 | 1.7418 | 2.5114 | 3.0581 | 3.1143 | 2.5805 | 4.9118 | 4.7910 | 4.4600 | H10 | 2.7878 | 2.1626 | 1.0906 | 2.1667 | 2.7994 | 3.2143 | 2.7262 | 3.0581 | 2.5114 | 1.7481 | 3.0610 | 2.5138 | 3.7968 | 3.1549 | 2.6231 | H11 | 2.7878 | 2.1626 | 1.0906 | 2.1667 | 2.7994 | 2.7262 | 3.2143 | 2.5114 | 3.0581 | 1.7481 | 2.5138 | 3.0610 | 3.7968 | 2.6231 | 3.1549 | H12 | 4.1767 | 2.7958 | 2.1633 | 1.0897 | 2.1625 | 4.4549 | 4.7687 | 2.5805 | 3.1143 | 3.0610 | 2.5138 | 1.7451 | 2.5005 | 2.5231 | 3.0715 | H13 | 4.1767 | 2.7958 | 2.1633 | 1.0897 | 2.1625 | 4.7687 | 4.4549 | 3.1143 | 2.5805 | 2.5138 | 3.0610 | 1.7451 | 2.5005 | 3.0715 | 2.5231 | H14 | 6.0302 | 4.7541 | 3.5171 | 2.1849 | 1.0874 | 6.3288 | 6.3288 | 4.9118 | 4.9118 | 3.7968 | 3.7968 | 2.5005 | 2.5005 | 1.7579 | 1.7579 | H15 | 5.2886 | 4.2730 | 2.8345 | 2.1832 | 1.0880 | 5.3444 | 5.6106 | 4.4600 | 4.7910 | 3.1549 | 2.6231 | 2.5231 | 3.0715 | 1.7579 | 1.7578 | H16 | 5.2886 | 4.2730 | 2.8345 | 2.1832 | 1.0880 | 5.6106 | 5.3444 | 4.7910 | 4.4600 | 2.6231 | 3.1549 | 3.0715 | 2.5231 | 1.7579 | 1.7578 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.285 | N1 | C2 | H8 | 107.800 | |
N1 | C2 | H9 | 107.800 | C2 | N1 | H6 | 115.181 | |
C2 | N1 | H7 | 115.181 | C2 | C3 | C4 | 112.992 | |
C2 | C3 | H10 | 109.042 | C2 | C3 | H11 | 109.042 | |
C3 | C2 | H8 | 109.538 | C3 | C2 | H9 | 109.538 | |
C3 | C4 | C5 | 113.014 | C3 | C4 | H12 | 109.296 | |
C3 | C4 | H13 | 109.296 | C4 | C3 | H10 | 109.509 | |
C4 | C3 | H11 | 109.509 | C4 | C5 | H14 | 111.214 | |
C4 | C5 | H15 | 111.034 | C4 | C5 | H16 | 111.034 | |
C5 | C4 | H12 | 109.306 | C5 | C4 | H13 | 109.306 | |
H6 | N1 | H7 | 112.152 | H8 | C2 | H9 | 106.509 | |
H10 | C3 | H11 | 106.540 | H12 | C4 | H13 | 106.407 | |
H14 | C5 | H15 | 107.821 | H14 | C5 | H16 | 107.821 | |
H15 | C5 | H16 | 107.760 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.685 | |||
2 | C | -0.145 | |||
3 | C | -0.196 | |||
4 | C | -0.203 | |||
5 | C | -0.456 | |||
6 | H | 0.277 | |||
7 | H | 0.277 | |||
8 | H | 0.134 | |||
9 | H | 0.134 | |||
10 | H | 0.103 | |||
11 | H | 0.103 | |||
12 | H | 0.119 | |||
13 | H | 0.119 | |||
14 | H | 0.145 | |||
15 | H | 0.137 | |||
16 | H | 0.137 |
x | y | z | Total | |
---|---|---|---|---|
-1.062 | 0.862 | 0.000 | 1.368 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.401 | 0.263 | 0.000 |
y | 0.263 | 7.252 | 0.000 |
z | 0.000 | 0.000 | 7.203 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |