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 | -594.709492 |
Energy at 298.15K | -594.719583 |
HF Energy | -594.709492 |
Nuclear repulsion energy | 286.126265 |
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 | 3247 | 3105 | 17.21 | |||
2 | A | 3168 | 3030 | 10.46 | |||
3 | A | 3154 | 3017 | 10.37 | |||
4 | A | 3133 | 2997 | 30.93 | |||
5 | A | 3127 | 2991 | 25.47 | |||
6 | A | 3100 | 2965 | 4.93 | |||
7 | A | 3080 | 2946 | 17.65 | |||
8 | A | 3053 | 2920 | 26.14 | |||
9 | A | 3050 | 2917 | 26.17 | |||
10 | A | 3040 | 2908 | 30.97 | |||
11 | A | 1744 | 1668 | 22.70 | |||
12 | A | 1501 | 1436 | 3.47 | |||
13 | A | 1500 | 1435 | 9.83 | |||
14 | A | 1487 | 1423 | 1.89 | |||
15 | A | 1467 | 1403 | 9.75 | |||
16 | A | 1459 | 1396 | 7.70 | |||
17 | A | 1422 | 1360 | 5.27 | |||
18 | A | 1347 | 1289 | 4.90 | |||
19 | A | 1339 | 1281 | 6.35 | |||
20 | A | 1303 | 1246 | 33.88 | |||
21 | A | 1281 | 1225 | 0.22 | |||
22 | A | 1199 | 1147 | 2.41 | |||
23 | A | 1100 | 1052 | 4.20 | |||
24 | A | 1081 | 1034 | 1.56 | |||
25 | A | 1064 | 1018 | 0.48 | |||
26 | A | 1036 | 991 | 16.12 | |||
27 | A | 1011 | 967 | 5.01 | |||
28 | A | 964 | 922 | 44.78 | |||
29 | A | 953 | 911 | 3.18 | |||
30 | A | 917 | 877 | 1.34 | |||
31 | A | 797 | 762 | 6.67 | |||
32 | A | 772 | 738 | 2.99 | |||
33 | A | 708 | 677 | 1.34 | |||
34 | A | 552 | 528 | 16.10 | |||
35 | A | 514 | 492 | 0.41 | |||
36 | A | 343 | 328 | 0.67 | |||
37 | A | 252 | 241 | 0.20 | |||
38 | A | 243 | 233 | 0.09 | |||
39 | A | 140 | 134 | 0.86 | |||
40 | A | 131 | 125 | 0.25 | |||
41 | A | 69 | 66 | 0.99 | |||
42 | A | 17 | 16 | 1.15 |
A | B | C |
---|---|---|
0.32897 | 0.04232 | 0.03830 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.873 | -0.998 | 0.000 |
H2 | -2.140 | -1.645 | 0.000 |
C3 | -2.809 | -0.791 | 0.000 |
H4 | -3.086 | 1.271 | -0.000 |
C5 | -2.364 | 0.457 | -0.000 |
H6 | -0.757 | 1.535 | -0.881 |
H7 | -0.757 | 1.535 | 0.881 |
C8 | -0.933 | 0.908 | -0.000 |
S9 | 0.284 | -0.445 | -0.000 |
H10 | 1.804 | 1.199 | -0.885 |
H11 | 1.804 | 1.199 | 0.886 |
C12 | 1.806 | 0.557 | 0.000 |
H13 | 3.946 | 0.260 | 0.000 |
H14 | 3.054 | -0.984 | 0.885 |
H15 | 3.054 | -0.984 | -0.885 |
C16 | 3.035 | -0.344 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8495 | 1.0838 | 2.4011 | 2.0957 | 4.1112 | 4.1112 | 3.5036 | 4.1937 | 6.1514 | 6.1514 | 5.8876 | 7.9197 | 6.9829 | 6.9830 | 6.9390 | H2 | 1.8495 | 1.0848 | 3.0648 | 2.1130 | 3.5778 | 3.5778 | 2.8239 | 2.7050 | 4.9424 | 4.9424 | 4.5186 | 6.3774 | 5.3100 | 5.3100 | 5.3363 | C3 | 1.0838 | 1.0848 | 2.0797 | 1.3242 | 3.2245 | 3.2245 | 2.5309 | 3.1125 | 5.1015 | 5.1014 | 4.8076 | 6.8365 | 5.9324 | 5.9324 | 5.8613 | H4 | 2.4011 | 3.0648 | 2.0797 | 1.0881 | 2.5041 | 2.5042 | 2.1828 | 3.7815 | 4.9702 | 4.9702 | 4.9432 | 7.1044 | 6.6001 | 6.6001 | 6.3303 | C5 | 2.0957 | 2.1130 | 1.3242 | 1.0881 | 2.1266 | 2.1266 | 1.5004 | 2.7973 | 4.3255 | 4.3255 | 4.1708 | 6.3133 | 5.6754 | 5.6754 | 5.4581 | H6 | 4.1112 | 3.5778 | 3.2245 | 2.5041 | 2.1266 | 1.7620 | 1.0955 | 2.4041 | 2.5831 | 3.1294 | 2.8807 | 4.9519 | 4.8975 | 4.5679 | 4.3226 | H7 | 4.1112 | 3.5778 | 3.2245 | 2.5042 | 2.1266 | 1.7620 | 1.0955 | 2.4041 | 3.1294 | 2.5831 | 2.8807 | 4.9519 | 4.5680 | 4.8974 | 4.3226 | C8 | 3.5036 | 2.8239 | 2.5309 | 2.1828 | 1.5004 | 1.0955 | 1.0955 | 1.8203 | 2.8918 | 2.8918 | 2.7613 | 4.9225 | 4.5012 | 4.5012 | 4.1613 | S9 | 4.1937 | 2.7050 | 3.1125 | 3.7815 | 2.7973 | 2.4041 | 2.4041 | 1.8203 | 2.4074 | 2.4074 | 1.8218 | 3.7293 | 2.9571 | 2.9571 | 2.7528 | H10 | 6.1514 | 4.9424 | 5.1015 | 4.9702 | 4.3255 | 2.5831 | 3.1294 | 2.8918 | 2.4074 | 1.7710 | 1.0934 | 2.5007 | 3.0757 | 2.5150 | 2.1629 | H11 | 6.1514 | 4.9424 | 5.1014 | 4.9702 | 4.3255 | 3.1294 | 2.5831 | 2.8918 | 2.4074 | 1.7710 | 1.0934 | 2.5007 | 2.5150 | 3.0757 | 2.1629 | C12 | 5.8876 | 4.5186 | 4.8076 | 4.9432 | 4.1708 | 2.8807 | 2.8807 | 2.7613 | 1.8218 | 1.0934 | 1.0934 | 2.1612 | 2.1718 | 2.1718 | 1.5244 | H13 | 7.9197 | 6.3774 | 6.8365 | 7.1044 | 6.3133 | 4.9519 | 4.9519 | 4.9225 | 3.7293 | 2.5007 | 2.5007 | 2.1612 | 1.7683 | 1.7683 | 1.0929 | H14 | 6.9829 | 5.3100 | 5.9324 | 6.6001 | 5.6754 | 4.8975 | 4.5680 | 4.5012 | 2.9571 | 3.0757 | 2.5150 | 2.1718 | 1.7683 | 1.7700 | 1.0925 | H15 | 6.9830 | 5.3100 | 5.9324 | 6.6001 | 5.6754 | 4.5679 | 4.8974 | 4.5012 | 2.9571 | 2.5150 | 3.0757 | 2.1718 | 1.7683 | 1.7700 | 1.0925 | C16 | 6.9390 | 5.3363 | 5.8613 | 6.3303 | 5.4581 | 4.3226 | 4.3226 | 4.1613 | 2.7528 | 2.1629 | 2.1629 | 1.5244 | 1.0929 | 1.0925 | 1.0925 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 117.050 | H1 | C3 | C5 | 120.663 | |
H2 | C3 | C5 | 122.288 | C3 | C5 | H4 | 118.794 | |
C3 | C5 | C8 | 127.170 | H4 | C5 | C8 | 114.036 | |
C5 | C8 | H6 | 109.022 | C5 | C8 | H7 | 109.022 | |
C5 | C8 | S9 | 114.448 | H6 | C8 | H7 | 107.072 | |
H6 | C8 | S9 | 108.513 | H7 | C8 | S9 | 108.513 | |
C8 | S9 | C12 | 98.606 | S9 | C12 | H10 | 108.762 | |
S9 | C12 | H11 | 108.762 | S9 | C12 | C16 | 110.392 | |
H10 | C12 | H11 | 108.171 | H10 | C12 | C16 | 110.348 | |
H11 | C12 | C16 | 110.348 | C12 | C16 | H13 | 110.244 | |
C12 | C16 | H14 | 111.110 | C12 | C16 | H15 | 111.110 | |
H13 | C16 | H14 | 108.028 | H13 | C16 | H15 | 108.028 | |
H14 | C16 | H15 | 108.206 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.122 | |||
2 | H | 0.137 | |||
3 | C | -0.234 | |||
4 | H | 0.121 | |||
5 | C | -0.144 | |||
6 | H | 0.160 | |||
7 | H | 0.160 | |||
8 | C | -0.375 | |||
9 | S | 0.100 | |||
10 | H | 0.149 | |||
11 | H | 0.149 | |||
12 | C | -0.401 | |||
13 | H | 0.125 | |||
14 | H | 0.136 | |||
15 | H | 0.136 | |||
16 | C | -0.340 |
x | y | z | Total | |
---|---|---|---|---|
0.539 | 1.792 | 0.000 | 1.871 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.286 | 0.615 | 0.000 |
y | 0.615 | 11.247 | 0.000 |
z | 0.000 | 0.000 | 7.275 |
<r2> | 295.157 |
---|---|
(<r2>)1/2 | 17.180 |