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 | -363.894323 |
Energy at 298.15K | -363.902486 |
HF Energy | -363.894323 |
Nuclear repulsion energy | 400.407788 |
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' | 3676 | 3552 | 49.03 | |||
2 | A' | 3254 | 3145 | 8.02 | |||
3 | A' | 3233 | 3124 | 3.39 | |||
4 | A' | 3187 | 3080 | 30.49 | |||
5 | A' | 3175 | 3068 | 47.01 | |||
6 | A' | 3163 | 3057 | 5.02 | |||
7 | A' | 3157 | 3051 | 3.26 | |||
8 | A' | 1665 | 1608 | 2.97 | |||
9 | A' | 1623 | 1568 | 2.13 | |||
10 | A' | 1555 | 1503 | 5.19 | |||
11 | A' | 1533 | 1481 | 2.70 | |||
12 | A' | 1487 | 1437 | 22.38 | |||
13 | A' | 1454 | 1405 | 19.89 | |||
14 | A' | 1389 | 1342 | 7.54 | |||
15 | A' | 1366 | 1320 | 22.75 | |||
16 | A' | 1301 | 1257 | 14.84 | |||
17 | A' | 1274 | 1231 | 9.48 | |||
18 | A' | 1226 | 1185 | 3.60 | |||
19 | A' | 1179 | 1139 | 1.37 | |||
20 | A' | 1144 | 1106 | 0.38 | |||
21 | A' | 1112 | 1075 | 24.87 | |||
22 | A' | 1090 | 1054 | 8.35 | |||
23 | A' | 1035 | 1000 | 6.08 | |||
24 | A' | 913 | 882 | 6.97 | |||
25 | A' | 888 | 858 | 0.35 | |||
26 | A' | 775 | 749 | 2.35 | |||
27 | A' | 618 | 598 | 1.20 | |||
28 | A' | 553 | 534 | 0.06 | |||
29 | A' | 404 | 391 | 4.21 | |||
30 | A" | 957 | 925 | 0.00 | |||
31 | A" | 915 | 884 | 1.59 | |||
32 | A" | 849 | 821 | 2.39 | |||
33 | A" | 841 | 813 | 1.49 | |||
34 | A" | 778 | 752 | 6.63 | |||
35 | A" | 745 | 720 | 95.89 | |||
36 | A" | 716 | 692 | 42.38 | |||
37 | A" | 616 | 596 | 5.28 | |||
38 | A" | 584 | 565 | 0.69 | |||
39 | A" | 429 | 415 | 4.88 | |||
40 | A" | 376 | 364 | 82.77 | |||
41 | A" | 244 | 236 | 0.01 | |||
42 | A" | 212 | 205 | 13.79 |
A | B | C |
---|---|---|
0.12979 | 0.05455 | 0.03840 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.095 | 1.555 | 0.000 |
C2 | -2.251 | 0.797 | 0.000 |
C3 | -1.927 | -0.531 | 0.000 |
C4 | 0.427 | -1.678 | 0.000 |
C5 | 1.784 | -1.395 | 0.000 |
C6 | 2.249 | -0.065 | 0.000 |
C7 | 1.367 | 1.005 | 0.000 |
C8 | 0.000 | 0.716 | 0.000 |
C9 | -0.493 | -0.617 | 0.000 |
H10 | -1.060 | 2.560 | 0.000 |
H11 | -3.218 | 1.277 | 0.000 |
H12 | -2.627 | -1.353 | 0.000 |
H13 | 0.079 | -2.707 | 0.000 |
H14 | 2.503 | -2.207 | 0.000 |
H15 | 3.318 | 0.125 | 0.000 |
H16 | 1.729 | 2.029 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3819 | 2.2459 | 3.5733 | 4.1214 | 3.7161 | 2.5226 | 1.3793 | 2.2540 | 1.0056 | 2.1411 | 3.2872 | 4.4202 | 5.2057 | 4.6388 | 2.8638 | C2 | 1.3819 | 1.3675 | 3.6466 | 4.5913 | 4.5820 | 3.6236 | 2.2521 | 2.2559 | 2.1268 | 1.0798 | 2.1833 | 4.2077 | 5.6237 | 5.6090 | 4.1662 | C3 | 2.2459 | 1.3675 | 2.6183 | 3.8095 | 4.2020 | 3.6343 | 2.2952 | 1.4358 | 3.2102 | 2.2222 | 1.0801 | 2.9589 | 4.7362 | 5.2854 | 4.4632 | C4 | 3.5733 | 3.6466 | 2.6183 | 1.3858 | 2.4333 | 2.8427 | 2.4319 | 1.4044 | 4.4914 | 4.6926 | 3.0717 | 1.0858 | 2.1423 | 3.4067 | 3.9287 | C5 | 4.1214 | 4.5913 | 3.8095 | 1.3858 | 1.4085 | 2.4354 | 2.7635 | 2.4061 | 4.8710 | 5.6705 | 4.4111 | 2.1509 | 1.0853 | 2.1592 | 3.4237 | C6 | 3.7161 | 4.5820 | 4.2020 | 2.4333 | 1.4085 | 1.3871 | 2.3813 | 2.7978 | 4.2245 | 5.6297 | 5.0438 | 3.4185 | 2.1569 | 1.0853 | 2.1576 | C7 | 2.5226 | 3.6236 | 3.6343 | 2.8427 | 2.4354 | 1.3871 | 1.3972 | 2.4684 | 2.8827 | 4.5930 | 4.6384 | 3.9285 | 3.4072 | 2.1403 | 1.0860 | C8 | 1.3793 | 2.2521 | 2.2952 | 2.4319 | 2.7635 | 2.3813 | 1.3972 | 1.4218 | 2.1269 | 3.2665 | 3.3444 | 3.4236 | 3.8486 | 3.3702 | 2.1711 | C9 | 2.2540 | 2.2559 | 1.4358 | 1.4044 | 2.4061 | 2.7978 | 2.4684 | 1.4218 | 3.2274 | 3.3185 | 2.2572 | 2.1662 | 3.3922 | 3.8829 | 3.4558 | H10 | 1.0056 | 2.1268 | 3.2102 | 4.4914 | 4.8710 | 4.2245 | 2.8827 | 2.1269 | 3.2274 | 2.5099 | 4.2152 | 5.3883 | 5.9518 | 5.0100 | 2.8400 | H11 | 2.1411 | 1.0798 | 2.2222 | 4.6926 | 5.6705 | 5.6297 | 4.5930 | 3.2665 | 3.3185 | 2.5099 | 2.6961 | 5.1712 | 6.6987 | 6.6366 | 5.0041 | H12 | 3.2872 | 2.1833 | 1.0801 | 3.0717 | 4.4111 | 5.0438 | 4.6384 | 3.3444 | 2.2572 | 4.2152 | 2.6961 | 3.0259 | 5.2009 | 6.1261 | 5.5153 | H13 | 4.4202 | 4.2077 | 2.9589 | 1.0858 | 2.1509 | 3.4185 | 3.9285 | 3.4236 | 2.1662 | 5.3883 | 5.1712 | 3.0259 | 2.4748 | 4.3017 | 5.0145 | H14 | 5.2057 | 5.6237 | 4.7362 | 2.1423 | 1.0853 | 2.1569 | 3.4072 | 3.8486 | 3.3922 | 5.9518 | 6.6987 | 5.2009 | 2.4748 | 2.4702 | 4.3060 | H15 | 4.6388 | 5.6090 | 5.2854 | 3.4067 | 2.1592 | 1.0853 | 2.1403 | 3.3702 | 3.8829 | 5.0100 | 6.6366 | 6.1261 | 4.3017 | 2.4702 | 2.4796 | H16 | 2.8638 | 4.1662 | 4.4632 | 3.9287 | 3.4237 | 2.1576 | 1.0860 | 2.1711 | 3.4558 | 2.8400 | 5.0041 | 5.5153 | 5.0145 | 4.3060 | 2.4796 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 109.539 | N1 | C2 | H11 | 120.362 | |
N1 | C8 | C7 | 130.616 | N1 | C8 | C9 | 107.150 | |
C2 | N1 | C8 | 109.301 | C2 | N1 | H10 | 125.210 | |
C2 | C3 | C9 | 107.144 | C2 | C3 | H12 | 125.855 | |
C3 | C2 | H11 | 130.099 | C3 | C9 | C4 | 134.396 | |
C3 | C9 | C8 | 106.868 | C4 | C5 | C6 | 121.107 | |
C4 | C5 | H14 | 119.719 | C4 | C9 | C8 | 118.736 | |
C5 | C4 | C9 | 119.159 | C5 | C4 | H13 | 120.494 | |
C5 | C6 | C7 | 121.187 | C5 | C6 | H15 | 119.389 | |
C6 | C5 | H14 | 119.174 | C6 | C7 | C8 | 117.577 | |
C6 | C7 | H16 | 121.000 | C7 | C6 | H15 | 119.424 | |
C7 | C8 | C9 | 122.234 | C8 | N1 | H10 | 125.490 | |
C8 | C7 | H16 | 121.423 | C9 | C3 | H12 | 127.002 | |
C9 | C4 | H13 | 120.347 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.634 | |||
2 | C | -0.021 | |||
3 | C | -0.287 | |||
4 | C | -0.215 | |||
5 | C | -0.208 | |||
6 | C | -0.216 | |||
7 | C | -0.205 | |||
8 | C | 0.317 | |||
9 | C | -0.025 | |||
10 | H | 0.349 | |||
11 | H | 0.208 | |||
12 | H | 0.190 | |||
13 | H | 0.187 | |||
14 | H | 0.184 | |||
15 | H | 0.185 | |||
16 | H | 0.189 |
x | y | z | Total | |
---|---|---|---|---|
-0.921 | 2.039 | 0.000 | 2.237 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 18.474 | -1.500 | 0.000 |
y | -1.500 | 14.888 | 0.000 |
z | 0.000 | 0.000 | 5.657 |
<r2> | 282.274 |
---|---|
(<r2>)1/2 | 16.801 |