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 | -212.501694 |
Energy at 298.15K | -212.512695 |
HF Energy | -212.501694 |
Nuclear repulsion energy | 186.688094 |
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' | 3407 | 3359 | 4.68 | |||
2 | A' | 3076 | 3032 | 66.50 | |||
3 | A' | 3045 | 3003 | 21.98 | |||
4 | A' | 3017 | 2975 | 46.00 | |||
5 | A' | 3002 | 2960 | 21.99 | |||
6 | A' | 2905 | 2864 | 109.81 | |||
7 | A' | 1624 | 1602 | 17.29 | |||
8 | A' | 1470 | 1449 | 3.33 | |||
9 | A' | 1448 | 1427 | 1.89 | |||
10 | A' | 1347 | 1328 | 22.36 | |||
11 | A' | 1256 | 1239 | 4.99 | |||
12 | A' | 1215 | 1198 | 0.38 | |||
13 | A' | 1129 | 1113 | 7.05 | |||
14 | A' | 1058 | 1044 | 8.94 | |||
15 | A' | 941 | 928 | 8.93 | |||
16 | A' | 868 | 856 | 5.82 | |||
17 | A' | 834 | 822 | 81.65 | |||
18 | A' | 802 | 791 | 34.84 | |||
19 | A' | 658 | 649 | 1.20 | |||
20 | A' | 398 | 393 | 4.87 | |||
21 | A' | 149 | 147 | 1.03 | |||
22 | A" | 3489 | 3441 | 0.22 | |||
23 | A" | 3052 | 3009 | 11.34 | |||
24 | A" | 2997 | 2956 | 93.54 | |||
25 | A" | 1439 | 1418 | 1.97 | |||
26 | A" | 1314 | 1296 | 0.14 | |||
27 | A" | 1247 | 1230 | 0.14 | |||
28 | A" | 1234 | 1217 | 0.27 | |||
29 | A" | 1199 | 1182 | 0.64 | |||
30 | A" | 1144 | 1128 | 0.76 | |||
31 | A" | 1012 | 998 | 0.17 | |||
32 | A" | 918 | 906 | 0.35 | |||
33 | A" | 896 | 883 | 1.55 | |||
34 | A" | 751 | 741 | 0.27 | |||
35 | A" | 384 | 379 | 7.32 | |||
36 | A" | 259 | 255 | 27.37 |
A | B | C |
---|---|---|
0.27868 | 0.15683 | 0.13020 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.424 | 0.900 | 0.000 |
H2 | -1.722 | 1.433 | 0.814 |
H3 | -1.722 | 1.433 | -0.814 |
C4 | 0.501 | -0.235 | -1.082 |
H5 | -0.164 | -0.362 | -1.941 |
H6 | 1.510 | -0.007 | -1.440 |
C7 | 0.501 | -0.235 | 1.082 |
H8 | -0.164 | -0.362 | 1.941 |
H9 | 1.510 | -0.007 | 1.440 |
C10 | 0.038 | 0.779 | 0.000 |
H11 | 0.565 | 1.746 | 0.000 |
C12 | 0.501 | -1.347 | 0.000 |
H13 | 1.340 | -2.048 | 0.000 |
H14 | -0.435 | -1.907 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0177 | 1.0177 | 2.4833 | 2.6360 | 3.3919 | 2.4833 | 2.6360 | 3.3919 | 1.4672 | 2.1614 | 2.9592 | 4.0414 | 2.9766 | H2 | 1.0177 | 1.6279 | 3.3649 | 3.6389 | 4.1955 | 2.7925 | 2.6308 | 3.5934 | 2.0470 | 2.4478 | 3.6519 | 4.7075 | 3.6713 | H3 | 1.0177 | 1.6279 | 2.7925 | 2.6308 | 3.5934 | 3.3649 | 3.6389 | 4.1955 | 2.0470 | 2.4478 | 3.6519 | 4.7075 | 3.6713 | C4 | 2.4833 | 3.3649 | 2.7925 | 1.0939 | 1.0942 | 2.1650 | 3.0987 | 2.7266 | 1.5534 | 2.2581 | 1.5521 | 2.2726 | 2.2017 | H5 | 2.6360 | 3.6389 | 2.6308 | 1.0939 | 1.7832 | 3.0987 | 3.8825 | 3.7900 | 2.2606 | 2.9570 | 2.2763 | 2.9790 | 2.4961 | H6 | 3.3919 | 4.1955 | 3.5934 | 1.0942 | 1.7832 | 2.7266 | 3.7900 | 2.8808 | 2.2039 | 2.4576 | 2.2110 | 2.5046 | 3.0777 | C7 | 2.4833 | 2.7925 | 3.3649 | 2.1650 | 3.0987 | 2.7266 | 1.0939 | 1.0942 | 1.5534 | 2.2581 | 1.5521 | 2.2726 | 2.2017 | H8 | 2.6360 | 2.6308 | 3.6389 | 3.0987 | 3.8825 | 3.7900 | 1.0939 | 1.7832 | 2.2606 | 2.9570 | 2.2763 | 2.9790 | 2.4961 | H9 | 3.3919 | 3.5934 | 4.1955 | 2.7266 | 3.7900 | 2.8808 | 1.0942 | 1.7832 | 2.2039 | 2.4576 | 2.2110 | 2.5046 | 3.0777 | C10 | 1.4672 | 2.0470 | 2.0470 | 1.5534 | 2.2606 | 2.2039 | 1.5534 | 2.2606 | 2.2039 | 1.1016 | 2.1755 | 3.1123 | 2.7275 | H11 | 2.1614 | 2.4478 | 2.4478 | 2.2581 | 2.9570 | 2.4576 | 2.2581 | 2.9570 | 2.4576 | 1.1016 | 3.0937 | 3.8729 | 3.7880 | C12 | 2.9592 | 3.6519 | 3.6519 | 1.5521 | 2.2763 | 2.2110 | 1.5521 | 2.2763 | 2.2110 | 2.1755 | 3.0937 | 1.0931 | 1.0917 | H13 | 4.0414 | 4.7075 | 4.7075 | 2.2726 | 2.9790 | 2.5046 | 2.2726 | 2.9790 | 2.5046 | 3.1123 | 3.8729 | 1.0931 | 1.7807 | H14 | 2.9766 | 3.6713 | 3.6713 | 2.2017 | 2.4961 | 3.0777 | 2.2017 | 2.4961 | 3.0777 | 2.7275 | 3.7880 | 1.0917 | 1.7807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 110.286 | N1 | C10 | C7 | 110.286 | |
N1 | C10 | H11 | 113.527 | H2 | N1 | H3 | 106.095 | |
H2 | N1 | C10 | 109.734 | H3 | N1 | C10 | 109.734 | |
C4 | C10 | C7 | 88.387 | C4 | C10 | H11 | 115.915 | |
C4 | C12 | C7 | 88.489 | C4 | C12 | H13 | 117.785 | |
C4 | C12 | H14 | 111.178 | H5 | C4 | H6 | 108.979 | |
H5 | C4 | C10 | 116.638 | H5 | C4 | C12 | 118.170 | |
H6 | C4 | C10 | 111.151 | H6 | C4 | C12 | 111.588 | |
C7 | C10 | H11 | 115.915 | C7 | C12 | H13 | 117.785 | |
C7 | C12 | H14 | 111.178 | H8 | C7 | H9 | 108.979 | |
H8 | C7 | C10 | 116.638 | H8 | C7 | C12 | 118.170 | |
H9 | C7 | C10 | 111.151 | H9 | C7 | C12 | 111.588 | |
C10 | C4 | C12 | 89.139 | C10 | C7 | C12 | 89.139 | |
H13 | C12 | H14 | 109.119 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.317 | |||
2 | H | 0.119 | |||
3 | H | 0.119 | |||
4 | C | -0.129 | |||
5 | H | 0.061 | |||
6 | H | 0.058 | |||
7 | C | -0.129 | |||
8 | H | 0.061 | |||
9 | H | 0.058 | |||
10 | C | 0.036 | |||
11 | H | 0.053 | |||
12 | C | -0.121 | |||
13 | H | 0.069 | |||
14 | H | 0.063 |
x | y | z | Total | |
---|---|---|---|---|
0.246 | 1.139 | 0.000 | 1.165 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.252 | -0.626 | 0.000 |
y | -0.626 | 8.341 | 0.000 |
z | 0.000 | 0.000 | 8.338 |
<r2> | 114.719 |
---|---|
(<r2>)1/2 | 10.711 |