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 | -196.291082 |
Energy at 298.15K | -196.300757 |
Nuclear repulsion energy | 173.649262 |
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 | 3061 | 3029 | 55.62 | |||
2 | A | 3054 | 3022 | 38.88 | |||
3 | A | 3043 | 3011 | 18.98 | |||
4 | A | 3036 | 3005 | 3.77 | |||
5 | A | 2953 | 2922 | 10.54 | |||
6 | A | 2950 | 2919 | 85.50 | |||
7 | A | 2943 | 2912 | 31.16 | |||
8 | A | 1698 | 1681 | 1.11 | |||
9 | A | 1468 | 1453 | 14.79 | |||
10 | A | 1465 | 1450 | 2.58 | |||
11 | A | 1450 | 1435 | 2.37 | |||
12 | A | 1385 | 1371 | 1.80 | |||
13 | A | 1378 | 1364 | 3.27 | |||
14 | A | 1374 | 1359 | 10.59 | |||
15 | A | 1335 | 1321 | 2.03 | |||
16 | A | 1208 | 1195 | 4.76 | |||
17 | A | 1108 | 1097 | 10.45 | |||
18 | A | 1043 | 1032 | 7.76 | |||
19 | A | 947 | 937 | 3.44 | |||
20 | A | 936 | 926 | 0.84 | |||
21 | A | 762 | 754 | 1.90 | |||
22 | A | 514 | 508 | 2.19 | |||
23 | A | 373 | 369 | 0.42 | |||
24 | A | 291 | 288 | 0.25 | |||
25 | A | 2993 | 2962 | 26.73 | |||
26 | A | 2992 | 2961 | 41.75 | |||
27 | A | 2988 | 2957 | 19.08 | |||
28 | A | 1460 | 1445 | 24.21 | |||
29 | A | 1453 | 1437 | 3.04 | |||
30 | A | 1438 | 1423 | 0.92 | |||
31 | A | 1068 | 1057 | 0.28 | |||
32 | A | 1025 | 1014 | 0.40 | |||
33 | A | 987 | 977 | 2.60 | |||
34 | A | 795 | 787 | 14.35 | |||
35 | A | 437 | 433 | 3.49 | |||
36 | A | 256 | 254 | 2.00 | |||
37 | A | 180 | 178 | 1.42 | |||
38 | A | 143 | 142 | 0.03 | |||
39 | A | 119 | 118 | 0.76 |
A | B | C |
---|---|---|
0.26694 | 0.11633 | 0.08487 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.507 | 0.496 | 0.000 |
H2 | -1.975 | -0.497 | 0.000 |
H3 | -1.883 | 1.043 | 0.883 |
H4 | -1.883 | 1.043 | -0.883 |
C5 | 0.267 | -2.099 | 0.000 |
H6 | 0.649 | -2.642 | -0.882 |
H7 | 0.649 | -2.642 | 0.882 |
H8 | -0.827 | -2.199 | 0.000 |
C9 | 0.738 | -0.674 | 0.000 |
H10 | 1.830 | -0.553 | 0.000 |
C11 | 0.000 | 0.453 | 0.000 |
C12 | 0.661 | 1.809 | 0.000 |
H13 | 1.759 | 1.734 | 0.000 |
H14 | 0.362 | 2.402 | 0.883 |
H15 | 0.362 | 2.402 | -0.883 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | C12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0982 | 1.1047 | 1.1047 | 3.1434 | 3.9082 | 3.9082 | 2.7788 | 2.5311 | 3.4978 | 1.5073 | 2.5351 | 3.4924 | 2.8117 | 2.8117 | H2 | 1.0982 | 1.7777 | 1.7777 | 2.7560 | 3.5025 | 3.5025 | 2.0525 | 2.7188 | 3.8058 | 2.1923 | 3.5034 | 4.3500 | 3.8275 | 3.8275 | H3 | 1.1047 | 1.7777 | 1.7653 | 3.9087 | 4.8073 | 4.4716 | 3.5218 | 3.2555 | 4.1372 | 2.1619 | 2.8005 | 3.8108 | 2.6246 | 3.1634 | H4 | 1.1047 | 1.7777 | 1.7653 | 3.9087 | 4.4716 | 4.8073 | 3.5218 | 3.2555 | 4.1372 | 2.1619 | 2.8005 | 3.8108 | 3.1634 | 2.6246 | C5 | 3.1434 | 2.7560 | 3.9087 | 3.9087 | 1.1043 | 1.1043 | 1.0991 | 1.5005 | 2.1982 | 2.5665 | 3.9283 | 4.1128 | 4.5879 | 4.5879 | H6 | 3.9082 | 3.5025 | 4.8073 | 4.4716 | 1.1043 | 1.7650 | 1.7762 | 2.1586 | 2.5569 | 3.2838 | 4.5383 | 4.5999 | 5.3521 | 5.0524 | H7 | 3.9082 | 3.5025 | 4.4716 | 4.8073 | 1.1043 | 1.7650 | 1.7762 | 2.1586 | 2.5569 | 3.2838 | 4.5383 | 4.5999 | 5.0524 | 5.3521 | H8 | 2.7788 | 2.0525 | 3.5218 | 3.5218 | 1.0991 | 1.7762 | 1.7762 | 2.1847 | 3.1254 | 2.7780 | 4.2756 | 4.7065 | 4.8332 | 4.8332 | C9 | 2.5311 | 2.7188 | 3.2555 | 3.2555 | 1.5005 | 2.1586 | 2.1586 | 2.1847 | 1.0990 | 1.3475 | 2.4848 | 2.6155 | 3.2225 | 3.2225 | H10 | 3.4978 | 3.8058 | 4.1372 | 4.1372 | 2.1982 | 2.5569 | 2.5569 | 3.1254 | 1.0990 | 2.0886 | 2.6358 | 2.2880 | 3.4159 | 3.4159 | C11 | 1.5073 | 2.1923 | 2.1619 | 2.1619 | 2.5665 | 3.2838 | 3.2838 | 2.7780 | 1.3475 | 2.0886 | 1.5087 | 2.1755 | 2.1699 | 2.1699 | C12 | 2.5351 | 3.5034 | 2.8005 | 2.8005 | 3.9283 | 4.5383 | 4.5383 | 4.2756 | 2.4848 | 2.6358 | 1.5087 | 1.1001 | 1.1050 | 1.1050 | H13 | 3.4924 | 4.3500 | 3.8108 | 3.8108 | 4.1128 | 4.5999 | 4.5999 | 4.7065 | 2.6155 | 2.2880 | 2.1755 | 1.1001 | 1.7828 | 1.7828 | H14 | 2.8117 | 3.8275 | 2.6246 | 3.1634 | 4.5879 | 5.3521 | 5.0524 | 4.8332 | 3.2225 | 3.4159 | 2.1699 | 1.1050 | 1.7828 | 1.7666 | H15 | 2.8117 | 3.8275 | 3.1634 | 2.6246 | 4.5879 | 5.0524 | 5.3521 | 4.8332 | 3.2225 | 3.4159 | 2.1699 | 1.1050 | 1.7828 | 1.7666 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C11 | C9 | 124.806 | C1 | C11 | C12 | 114.390 | |
H2 | C1 | H3 | 107.606 | H2 | C1 | H4 | 107.606 | |
H2 | C1 | C11 | 113.648 | H3 | C1 | H4 | 106.067 | |
H3 | C1 | C11 | 110.779 | H4 | C1 | C11 | 110.779 | |
C5 | C9 | H10 | 114.591 | C5 | C9 | C11 | 128.539 | |
H6 | C5 | H7 | 106.094 | H6 | C5 | H8 | 107.441 | |
H6 | C5 | C9 | 111.020 | H7 | C5 | H8 | 107.441 | |
H7 | C5 | C9 | 111.020 | H8 | C5 | C9 | 113.463 | |
C9 | C11 | C12 | 120.804 | H10 | C9 | C11 | 116.871 | |
C11 | C12 | H13 | 112.055 | C11 | C12 | H14 | 111.296 | |
C11 | C12 | H15 | 111.296 | H13 | C12 | H14 | 107.894 | |
H13 | C12 | H15 | 107.894 | H14 | C12 | H15 | 106.138 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.697 | |||
2 | H | 0.219 | |||
3 | H | 0.221 | |||
4 | H | 0.221 | |||
5 | C | -0.678 | |||
6 | H | 0.223 | |||
7 | H | 0.223 | |||
8 | H | 0.217 | |||
9 | C | -0.202 | |||
10 | H | 0.175 | |||
11 | C | 0.110 | |||
12 | C | -0.684 | |||
13 | H | 0.217 | |||
14 | H | 0.218 | |||
15 | H | 0.218 |
x | y | z | Total | |
---|---|---|---|---|
-0.174 | 0.035 | 0.000 | 0.177 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.068 | -1.058 | 0.000 |
y | -1.058 | 11.538 | 0.000 |
z | 0.000 | 0.000 | 6.420 |
<r2> | 152.250 |
---|---|
(<r2>)1/2 | 12.339 |