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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -551.905700 |
Energy at 298.15K | -551.916340 |
Nuclear repulsion energy | 234.382979 |
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 | 3079 | 3029 | 12.40 | |||
2 | A | 3067 | 3016 | 25.55 | |||
3 | A | 3064 | 3014 | 4.96 | |||
4 | A | 3055 | 3005 | 20.70 | |||
5 | A | 3050 | 3000 | 5.59 | |||
6 | A | 3007 | 2958 | 14.21 | |||
7 | A | 2987 | 2939 | 2.42 | |||
8 | A | 2972 | 2923 | 12.01 | |||
9 | A | 2971 | 2923 | 7.75 | |||
10 | A | 2412 | 2373 | 31.88 | |||
11 | A | 1504 | 1480 | 31.15 | |||
12 | A | 1502 | 1478 | 8.13 | |||
13 | A | 1487 | 1463 | 9.76 | |||
14 | A | 1479 | 1455 | 0.15 | |||
15 | A | 1454 | 1430 | 6.75 | |||
16 | A | 1403 | 1380 | 24.74 | |||
17 | A | 1385 | 1362 | 28.81 | |||
18 | A | 1353 | 1331 | 2.40 | |||
19 | A | 1325 | 1304 | 0.69 | |||
20 | A | 1244 | 1224 | 17.31 | |||
21 | A | 1234 | 1214 | 3.59 | |||
22 | A | 1195 | 1176 | 6.28 | |||
23 | A | 1143 | 1124 | 4.88 | |||
24 | A | 1071 | 1054 | 4.88 | |||
25 | A | 983 | 967 | 2.98 | |||
26 | A | 972 | 956 | 5.16 | |||
27 | A | 939 | 924 | 4.43 | |||
28 | A | 878 | 864 | 5.66 | |||
29 | A | 864 | 850 | 6.08 | |||
30 | A | 781 | 768 | 9.21 | |||
31 | A | 709 | 698 | 2.68 | |||
32 | A | 422 | 415 | 0.30 | |||
33 | A | 398 | 391 | 2.28 | |||
34 | A | 331 | 325 | 0.57 | |||
35 | A | 273 | 269 | 0.02 | |||
36 | A | 244 | 240 | 0.38 | |||
37 | A | 216 | 213 | 3.02 | |||
38 | A | 142 | 140 | 9.80 | |||
39 | A | 83 | 81 | 27.33 |
A | B | C |
---|---|---|
0.25203 | 0.07228 | 0.06043 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.894 | 1.434 | 0.163 |
H2 | -0.065 | 1.945 | -0.041 |
H3 | 1.057 | 1.431 | 1.258 |
H4 | 1.709 | 2.009 | -0.311 |
S5 | -1.889 | 0.065 | -0.097 |
H6 | -2.696 | -1.011 | 0.243 |
C7 | 2.196 | -0.691 | -0.042 |
H8 | 2.202 | -1.734 | -0.409 |
H9 | 3.037 | -0.149 | -0.511 |
H10 | 2.363 | -0.704 | 1.052 |
C11 | -0.248 | -0.782 | 0.300 |
H12 | -0.283 | -1.814 | -0.087 |
H13 | -0.111 | -0.792 | 1.397 |
C14 | 0.875 | 0.001 | -0.351 |
H15 | 0.702 | 0.006 | -1.447 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1058 | 1.1072 | 1.1044 | 3.1121 | 4.3443 | 2.5006 | 3.4741 | 2.7481 | 2.7420 | 2.4966 | 3.4636 | 2.7361 | 1.5219 | 2.1596 | H2 | 1.1058 | 1.7916 | 1.7958 | 2.6196 | 3.9673 | 3.4733 | 4.3368 | 3.7724 | 3.7559 | 2.7544 | 3.7656 | 3.0914 | 2.1812 | 2.5147 | H3 | 1.1072 | 1.7916 | 1.7944 | 3.5188 | 4.5916 | 2.7370 | 3.7556 | 3.0895 | 2.5111 | 2.7419 | 3.7599 | 2.5150 | 2.1603 | 3.0772 | H4 | 1.1044 | 1.7958 | 1.7944 | 4.0952 | 5.3699 | 2.7574 | 3.7767 | 2.5424 | 3.1062 | 3.4635 | 4.3172 | 3.7518 | 2.1749 | 2.5134 | S5 | 3.1121 | 2.6196 | 3.5188 | 4.0952 | 1.3876 | 4.1551 | 4.4799 | 4.9481 | 4.4712 | 1.8894 | 2.4720 | 2.4751 | 2.7762 | 2.9216 | H6 | 4.3443 | 3.9673 | 4.5916 | 5.3699 | 1.3876 | 4.9115 | 4.9942 | 5.8468 | 5.1328 | 2.4600 | 2.5647 | 2.8393 | 3.7591 | 3.9288 | C7 | 2.5006 | 3.4733 | 2.7370 | 2.7574 | 4.1551 | 4.9115 | 1.1052 | 1.1047 | 1.1069 | 2.4697 | 2.7224 | 2.7216 | 1.5237 | 2.1660 | H8 | 3.4741 | 4.3368 | 3.7556 | 3.7767 | 4.4799 | 4.9942 | 1.1052 | 1.7940 | 1.7948 | 2.7222 | 2.5073 | 3.0825 | 2.1851 | 2.5205 | H9 | 2.7481 | 3.7724 | 3.0895 | 2.5424 | 4.9481 | 5.8468 | 1.1047 | 1.7940 | 1.7904 | 3.4424 | 3.7385 | 3.7372 | 2.1735 | 2.5206 | H10 | 2.7420 | 3.7559 | 2.5111 | 3.1062 | 4.4712 | 5.1328 | 1.1069 | 1.7948 | 1.7904 | 2.7178 | 3.0873 | 2.4998 | 2.1637 | 3.0832 | C11 | 2.4966 | 2.7544 | 2.7419 | 3.4635 | 1.8894 | 2.4600 | 2.4697 | 2.7222 | 3.4424 | 2.7178 | 1.1029 | 1.1048 | 1.5163 | 2.1390 | H12 | 3.4636 | 3.7656 | 3.7599 | 4.3172 | 2.4720 | 2.5647 | 2.7224 | 2.5073 | 3.7385 | 3.0873 | 1.1029 | 1.8104 | 2.1694 | 2.4761 | H13 | 2.7361 | 3.0914 | 2.5150 | 3.7518 | 2.4751 | 2.8393 | 2.7216 | 3.0825 | 3.7372 | 2.4998 | 1.1048 | 1.8104 | 2.1582 | 3.0630 | C14 | 1.5219 | 2.1812 | 2.1603 | 2.1749 | 2.7762 | 3.7591 | 1.5237 | 2.1851 | 2.1735 | 2.1637 | 1.5163 | 2.1694 | 2.1582 | 1.1086 | H15 | 2.1596 | 2.5147 | 3.0772 | 2.5134 | 2.9216 | 3.9288 | 2.1660 | 2.5205 | 2.5206 | 3.0832 | 2.1390 | 2.4761 | 3.0630 | 1.1086 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C7 | 110.379 | C1 | C14 | C11 | 110.517 | |
C1 | C14 | H15 | 109.358 | H2 | C1 | H3 | 108.103 | |
H2 | C1 | H4 | 108.680 | H2 | C1 | C14 | 111.228 | |
H3 | C1 | H4 | 108.450 | H3 | C1 | C14 | 109.490 | |
H4 | C1 | C14 | 110.807 | S5 | C11 | H12 | 108.525 | |
S5 | C11 | H13 | 108.659 | S5 | C11 | C14 | 108.709 | |
H6 | S5 | C11 | 96.086 | C7 | C14 | C11 | 108.667 | |
C7 | C14 | H15 | 109.739 | H8 | C7 | H9 | 108.543 | |
H8 | C7 | H10 | 108.456 | H8 | C7 | C14 | 111.448 | |
H9 | C7 | H10 | 108.097 | H9 | C7 | C14 | 110.553 | |
H10 | C7 | C14 | 109.656 | C11 | C14 | H15 | 108.145 | |
H12 | C11 | H13 | 110.175 | H12 | C11 | C14 | 110.859 | |
H13 | C11 | C14 | 109.859 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.603 | |||
2 | H | 0.242 | |||
3 | H | 0.208 | |||
4 | H | 0.213 | |||
5 | S | -0.016 | |||
6 | H | 0.100 | |||
7 | C | -0.594 | |||
8 | H | 0.211 | |||
9 | H | 0.219 | |||
10 | H | 0.209 | |||
11 | C | -0.629 | |||
12 | H | 0.246 | |||
13 | H | 0.244 | |||
14 | C | -0.282 | |||
15 | H | 0.233 |
x | y | z | Total | |
---|---|---|---|---|
1.178 | -1.530 | 0.543 | 2.006 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.544 | 0.186 | 0.019 |
y | 0.186 | 8.087 | -0.313 |
z | 0.019 | -0.313 | 6.570 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |