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 | -234.619100 |
Energy at 298.15K | |
HF Energy | -234.619100 |
Nuclear repulsion energy | 217.331748 |
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' | 3258 | 3114 | 16.88 | |||
2 | A' | 3234 | 3091 | 0.87 | |||
3 | A' | 3166 | 3027 | 32.27 | |||
4 | A' | 3160 | 3020 | 6.39 | |||
5 | A' | 3142 | 3003 | 3.10 | |||
6 | A' | 3129 | 2991 | 40.03 | |||
7 | A' | 3055 | 2921 | 18.66 | |||
8 | A' | 3031 | 2898 | 27.27 | |||
9 | A' | 1758 | 1681 | 15.08 | |||
10 | A' | 1688 | 1614 | 3.73 | |||
11 | A' | 1514 | 1447 | 8.28 | |||
12 | A' | 1488 | 1422 | 11.07 | |||
13 | A' | 1467 | 1403 | 10.32 | |||
14 | A' | 1430 | 1367 | 3.28 | |||
15 | A' | 1414 | 1352 | 0.48 | |||
16 | A' | 1399 | 1338 | 5.79 | |||
17 | A' | 1351 | 1291 | 0.32 | |||
18 | A' | 1318 | 1260 | 9.86 | |||
19 | A' | 1189 | 1137 | 0.69 | |||
20 | A' | 1090 | 1042 | 4.78 | |||
21 | A' | 1062 | 1015 | 3.37 | |||
22 | A' | 946 | 904 | 2.91 | |||
23 | A' | 821 | 785 | 6.29 | |||
24 | A' | 728 | 696 | 2.22 | |||
25 | A' | 433 | 414 | 0.54 | |||
26 | A' | 288 | 276 | 2.28 | |||
27 | A' | 209 | 200 | 0.32 | |||
28 | A" | 3131 | 2994 | 26.69 | |||
29 | A" | 3053 | 2919 | 13.81 | |||
30 | A" | 1510 | 1444 | 7.92 | |||
31 | A" | 1311 | 1253 | 0.41 | |||
32 | A" | 1110 | 1061 | 3.62 | |||
33 | A" | 1049 | 1003 | 7.32 | |||
34 | A" | 1009 | 965 | 3.19 | |||
35 | A" | 943 | 901 | 51.37 | |||
36 | A" | 839 | 802 | 3.41 | |||
37 | A" | 763 | 729 | 0.81 | |||
38 | A" | 620 | 593 | 28.66 | |||
39 | A" | 382 | 366 | 0.07 | |||
40 | A" | 293 | 280 | 0.10 | |||
41 | A" | 63 | 60 | 0.30 | |||
42 | A" | 58i | 56i | 0.28 |
A | B | C |
---|---|---|
0.23183 | 0.06802 | 0.05362 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.035 | 1.258 | 0.000 |
C2 | -1.212 | 0.549 | 0.000 |
H3 | 0.016 | 2.193 | 0.000 |
C4 | 0.000 | 1.107 | 0.000 |
H5 | 1.418 | -0.570 | 0.000 |
C6 | 1.326 | 0.505 | 0.000 |
H7 | 3.415 | 0.772 | 0.000 |
H8 | 2.402 | 2.316 | 0.000 |
C9 | 2.438 | 1.233 | 0.000 |
H10 | -2.361 | -0.979 | 0.865 |
H11 | -2.361 | -0.979 | -0.865 |
C12 | -1.698 | -0.872 | 0.000 |
H13 | -1.245 | -2.973 | 0.000 |
H14 | -0.070 | -2.010 | -0.885 |
H15 | -0.070 | -2.010 | 0.885 |
C16 | -0.705 | -2.026 | 0.000 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0859 | 2.2538 | 2.0404 | 3.9071 | 3.4443 | 5.4718 | 4.5616 | 4.4728 | 2.4200 | 2.4200 | 2.1563 | 4.3044 | 3.9149 | 3.9149 | 3.5428 | C2 | 1.0859 | 2.0524 | 1.3349 | 2.8588 | 2.5389 | 4.6331 | 4.0236 | 3.7139 | 2.0978 | 2.0978 | 1.5017 | 3.5223 | 2.9391 | 2.9391 | 2.6243 | H3 | 2.2538 | 2.0524 | 1.0859 | 3.0987 | 2.1372 | 3.6848 | 2.3897 | 2.6054 | 4.0567 | 4.0567 | 3.5120 | 5.3181 | 4.2965 | 4.2965 | 4.2804 | C4 | 2.0404 | 1.3349 | 1.0859 | 2.1966 | 1.4566 | 3.4318 | 2.6893 | 2.4411 | 3.2670 | 3.2670 | 2.6081 | 4.2663 | 3.2416 | 3.2416 | 3.2118 | H5 | 3.9071 | 2.8588 | 3.0987 | 2.1966 | 1.0786 | 2.4057 | 3.0491 | 2.0713 | 3.8986 | 3.8986 | 3.1314 | 3.5873 | 2.2521 | 2.2521 | 2.5751 | C6 | 3.4443 | 2.5389 | 2.1372 | 1.4566 | 1.0786 | 2.1062 | 2.1069 | 1.3291 | 4.0673 | 4.0673 | 3.3231 | 4.3251 | 3.0095 | 3.0095 | 3.2454 | H7 | 5.4718 | 4.6331 | 3.6848 | 3.4318 | 2.4057 | 2.1062 | 1.8470 | 1.0809 | 6.0973 | 6.0973 | 5.3714 | 5.9784 | 4.5462 | 4.5462 | 4.9808 | H8 | 4.5616 | 4.0236 | 2.3897 | 2.6893 | 3.0491 | 2.1069 | 1.8470 | 1.0835 | 5.8559 | 5.8559 | 5.1942 | 6.4249 | 5.0608 | 5.0608 | 5.3397 | C9 | 4.4728 | 3.7139 | 2.6054 | 2.4411 | 2.0713 | 1.3291 | 1.0809 | 1.0835 | 5.3543 | 5.3543 | 4.6412 | 5.5907 | 4.1942 | 4.1942 | 4.5280 | H10 | 2.4200 | 2.0978 | 4.0567 | 3.2670 | 3.8986 | 4.0673 | 6.0973 | 5.8559 | 5.3543 | 1.7305 | 1.0949 | 2.4441 | 3.0621 | 2.5130 | 2.1416 | H11 | 2.4200 | 2.0978 | 4.0567 | 3.2670 | 3.8986 | 4.0673 | 6.0973 | 5.8559 | 5.3543 | 1.7305 | 1.0949 | 2.4441 | 2.5130 | 3.0621 | 2.1416 | C12 | 2.1563 | 1.5017 | 3.5120 | 2.6081 | 3.1314 | 3.3231 | 5.3714 | 5.1942 | 4.6412 | 1.0949 | 1.0949 | 2.1497 | 2.1752 | 2.1752 | 1.5224 | H13 | 4.3044 | 3.5223 | 5.3181 | 4.2663 | 3.5873 | 4.3251 | 5.9784 | 6.4249 | 5.5907 | 2.4441 | 2.4441 | 2.1497 | 1.7580 | 1.7580 | 1.0900 | H14 | 3.9149 | 2.9391 | 4.2965 | 3.2416 | 2.2521 | 3.0095 | 4.5462 | 5.0608 | 4.1942 | 3.0621 | 2.5130 | 2.1752 | 1.7580 | 1.7693 | 1.0895 | H15 | 3.9149 | 2.9391 | 4.2965 | 3.2416 | 2.2521 | 3.0095 | 4.5462 | 5.0608 | 4.1942 | 2.5130 | 3.0621 | 2.1752 | 1.7580 | 1.7693 | 1.0895 | C16 | 3.5428 | 2.6243 | 4.2804 | 3.2118 | 2.5751 | 3.2454 | 4.9808 | 5.3397 | 4.5280 | 2.1416 | 2.1416 | 1.5224 | 1.0900 | 1.0895 | 1.0895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 114.500 | H1 | C2 | C12 | 111.883 | |
C2 | C4 | H3 | 115.568 | C2 | C4 | C6 | 130.829 | |
C2 | C12 | H10 | 106.732 | C2 | C12 | H11 | 106.732 | |
C2 | C12 | C16 | 120.408 | H3 | C4 | C6 | 113.603 | |
C4 | C2 | C12 | 133.617 | C4 | C6 | H5 | 119.345 | |
C4 | C6 | C9 | 122.331 | H5 | C6 | C9 | 118.324 | |
C6 | C9 | H7 | 121.494 | C6 | C9 | H8 | 121.354 | |
H7 | C9 | H8 | 117.152 | H10 | C12 | H11 | 104.410 | |
H10 | C12 | C16 | 108.715 | H11 | C12 | C16 | 108.715 | |
C12 | C16 | H13 | 109.639 | C12 | C16 | H14 | 111.700 | |
C12 | C16 | H15 | 111.700 | H13 | C16 | H14 | 107.527 | |
H13 | C16 | H15 | 107.527 | H14 | C16 | H15 | 108.573 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.115 | |||
2 | C | -0.177 | |||
3 | H | 0.117 | |||
4 | C | -0.098 | |||
5 | H | 0.140 | |||
6 | C | -0.077 | |||
7 | H | 0.112 | |||
8 | H | 0.108 | |||
9 | C | -0.309 | |||
10 | H | 0.091 | |||
11 | H | 0.091 | |||
12 | C | -0.102 | |||
13 | H | 0.098 | |||
14 | H | 0.095 | |||
15 | H | 0.095 | |||
16 | C | -0.302 |
x | y | z | Total | |
---|---|---|---|---|
-0.565 | -0.501 | 0.000 | 0.755 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 15.703 | 2.620 | 0.000 |
y | 2.620 | 11.126 | 0.000 |
z | 0.000 | 0.000 | 6.927 |
<r2> | 217.348 |
---|---|
(<r2>)1/2 | 14.743 |