Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -594.272232 |
Energy at 298.15K | -594.283583 |
Nuclear repulsion energy | 299.394810 |
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 | 3062 | 3012 | 61.31 | |||
2 | A | 3052 | 3002 | 17.28 | |||
3 | A | 3046 | 2995 | 5.66 | |||
4 | A | 3034 | 2984 | 19.18 | |||
5 | A | 3008 | 2958 | 41.70 | |||
6 | A | 2997 | 2948 | 30.52 | |||
7 | A | 2996 | 2946 | 19.57 | |||
8 | A | 2989 | 2940 | 16.44 | |||
9 | A | 2982 | 2933 | 4.04 | |||
10 | A | 2606 | 2563 | 25.25 | |||
11 | A | 1498 | 1473 | 0.48 | |||
12 | A | 1475 | 1451 | 5.63 | |||
13 | A | 1473 | 1448 | 2.19 | |||
14 | A | 1463 | 1439 | 0.56 | |||
15 | A | 1325 | 1303 | 3.99 | |||
16 | A | 1318 | 1296 | 1.19 | |||
17 | A | 1302 | 1281 | 0.31 | |||
18 | A | 1298 | 1277 | 1.81 | |||
19 | A | 1263 | 1242 | 0.34 | |||
20 | A | 1250 | 1230 | 16.58 | |||
21 | A | 1229 | 1208 | 1.80 | |||
22 | A | 1203 | 1183 | 8.26 | |||
23 | A | 1172 | 1153 | 0.57 | |||
24 | A | 1145 | 1126 | 5.25 | |||
25 | A | 1094 | 1076 | 0.29 | |||
26 | A | 1040 | 1023 | 1.20 | |||
27 | A | 970 | 954 | 0.72 | |||
28 | A | 960 | 945 | 0.37 | |||
29 | A | 947 | 931 | 2.51 | |||
30 | A | 918 | 903 | 1.18 | |||
31 | A | 882 | 867 | 1.48 | |||
32 | A | 846 | 832 | 3.96 | |||
33 | A | 803 | 789 | 7.94 | |||
34 | A | 798 | 785 | 0.57 | |||
35 | A | 729 | 717 | 2.52 | |||
36 | A | 609 | 599 | 0.74 | |||
37 | A | 449 | 442 | 0.56 | |||
38 | A | 357 | 352 | 1.50 | |||
39 | A | 240 | 236 | 4.47 | |||
40 | A | 197 | 194 | 18.91 | |||
41 | A | 159 | 157 | 0.83 | |||
42 | A | 40 | 39 | 0.06 |
A | B | C |
---|---|---|
0.20845 | 0.06028 | 0.04999 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.581 | 1.211 | -0.752 |
H2 | -2.287 | 1.153 | 0.992 |
C3 | -1.920 | 0.782 | 0.019 |
H4 | -2.512 | -1.189 | -0.830 |
H5 | -2.363 | -1.177 | 0.933 |
C6 | -1.917 | -0.781 | 0.004 |
H7 | -0.159 | -1.378 | -1.169 |
H8 | -0.191 | -2.123 | 0.448 |
C9 | -0.429 | -1.203 | -0.111 |
H10 | -0.195 | 2.169 | 0.273 |
H11 | -0.209 | 1.277 | -1.269 |
C12 | -0.446 | 1.201 | -0.192 |
H13 | 0.292 | 0.055 | 1.507 |
C14 | 0.344 | 0.025 | 0.403 |
H15 | 2.499 | 1.111 | 0.461 |
S16 | 2.120 | -0.078 | -0.083 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | S16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7702 | 1.1027 | 2.4020 | 2.9302 | 2.2312 | 3.5691 | 4.2739 | 3.2965 | 2.7677 | 2.4281 | 2.2068 | 3.8331 | 3.3612 | 5.2234 | 4.9196 | H2 | 1.7702 | 1.1040 | 2.9763 | 2.3321 | 2.2032 | 3.9502 | 3.9272 | 3.1968 | 2.4333 | 3.0732 | 2.1891 | 2.8496 | 2.9229 | 4.8150 | 4.6998 | C3 | 1.1027 | 1.1040 | 2.2263 | 2.2059 | 1.5628 | 3.0295 | 3.4077 | 2.4859 | 2.2278 | 2.1982 | 1.5467 | 2.7630 | 2.4183 | 4.4530 | 4.1315 | H4 | 2.4020 | 2.9763 | 2.2263 | 1.7687 | 1.1026 | 2.3847 | 2.8094 | 2.2035 | 4.2264 | 3.4027 | 3.2226 | 3.8561 | 3.3396 | 5.6626 | 4.8215 | H5 | 2.9302 | 2.3321 | 2.2059 | 1.7687 | 1.1034 | 3.0518 | 2.4183 | 2.1972 | 4.0407 | 3.9378 | 3.2543 | 2.9823 | 3.0090 | 5.3937 | 4.7259 | C6 | 2.2312 | 2.2032 | 1.5628 | 1.1026 | 1.1034 | 2.1962 | 2.2314 | 1.5510 | 3.4264 | 2.9619 | 2.4756 | 2.7995 | 2.4339 | 4.8259 | 4.0988 | H7 | 3.5691 | 3.9502 | 3.0295 | 2.3847 | 3.0518 | 2.1962 | 1.7806 | 1.1061 | 3.8295 | 2.6573 | 2.7723 | 3.0686 | 2.1661 | 3.9894 | 2.8396 | H8 | 4.2739 | 3.9272 | 3.4077 | 2.8094 | 2.4183 | 2.2314 | 1.7806 | 1.1023 | 4.2959 | 3.8090 | 3.3944 | 2.4693 | 2.2141 | 4.2064 | 3.1313 | C9 | 3.2965 | 3.1968 | 2.4859 | 2.2035 | 2.1972 | 1.5510 | 1.1061 | 1.1023 | 3.4024 | 2.7462 | 2.4053 | 2.1723 | 1.5397 | 3.7757 | 2.7866 | H10 | 2.7677 | 2.4333 | 2.2278 | 4.2264 | 4.0407 | 3.4264 | 3.8295 | 4.2959 | 3.4024 | 1.7820 | 1.1036 | 2.4961 | 2.2152 | 2.9009 | 3.2461 | H11 | 2.4281 | 3.0732 | 2.1982 | 3.4027 | 3.9378 | 2.9619 | 2.6573 | 3.8090 | 2.7462 | 1.7820 | 1.1052 | 3.0741 | 2.1609 | 3.2176 | 2.9436 | C12 | 2.2068 | 2.1891 | 1.5467 | 3.2226 | 3.2543 | 2.4756 | 2.7723 | 3.3944 | 2.4053 | 1.1036 | 1.1052 | 2.1782 | 1.5368 | 3.0179 | 2.8689 | H13 | 3.8331 | 2.8496 | 2.7630 | 3.8561 | 2.9823 | 2.7995 | 3.0686 | 2.4693 | 2.1723 | 2.4961 | 3.0741 | 2.1782 | 1.1057 | 2.6609 | 2.4263 | C14 | 3.3612 | 2.9229 | 2.4183 | 3.3396 | 3.0090 | 2.4339 | 2.1661 | 2.2141 | 1.5397 | 2.2152 | 2.1609 | 1.5368 | 1.1057 | 2.4133 | 1.8435 | H15 | 5.2234 | 4.8150 | 4.4530 | 5.6626 | 5.3937 | 4.8259 | 3.9894 | 4.2064 | 3.7757 | 2.9009 | 3.2176 | 3.0179 | 2.6609 | 2.4133 | 1.3610 | S16 | 4.9196 | 4.6998 | 4.1315 | 4.8215 | 4.7259 | 4.0988 | 2.8396 | 3.1313 | 2.7866 | 3.2461 | 2.9436 | 2.8689 | 2.4263 | 1.8435 | 1.3610 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.677 | H1 | C3 | C6 | 112.520 | |
H1 | C3 | C12 | 111.711 | H2 | C3 | C6 | 110.226 | |
H2 | C3 | C12 | 110.230 | C3 | C6 | H4 | 112.134 | |
C3 | C6 | H5 | 110.471 | C3 | C6 | C9 | 105.947 | |
C3 | C12 | H10 | 113.349 | C3 | C12 | H11 | 110.879 | |
C3 | C12 | C14 | 103.308 | H4 | C6 | H5 | 106.599 | |
H4 | C6 | C9 | 111.146 | H5 | C6 | C9 | 110.609 | |
C6 | C3 | C12 | 105.527 | C6 | C9 | H7 | 110.370 | |
C6 | C9 | H8 | 113.408 | C6 | C9 | C14 | 103.904 | |
H7 | C9 | H8 | 107.470 | H7 | C9 | C14 | 108.807 | |
H8 | C9 | C14 | 112.821 | C9 | C14 | C12 | 102.856 | |
C9 | C14 | H13 | 109.312 | C9 | C14 | S16 | 110.591 | |
H10 | C12 | H11 | 107.558 | H10 | C12 | C14 | 113.038 | |
H11 | C12 | C14 | 108.645 | C12 | C14 | H13 | 109.964 | |
C12 | C14 | S16 | 115.846 | H13 | C14 | S16 | 108.094 | |
C14 | S16 | H15 | 96.560 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.158 | |||
2 | H | 0.155 | |||
3 | C | -0.304 | |||
4 | H | 0.158 | |||
5 | H | 0.157 | |||
6 | C | -0.302 | |||
7 | H | 0.168 | |||
8 | H | 0.165 | |||
9 | C | -0.300 | |||
10 | H | 0.151 | |||
11 | H | 0.169 | |||
12 | C | -0.284 | |||
13 | H | 0.181 | |||
14 | C | -0.282 | |||
15 | H | 0.102 | |||
16 | S | -0.092 |
x | y | z | Total | |
---|---|---|---|---|
-1.625 | 0.820 | 0.677 | 1.942 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.242 | 0.204 | -0.054 |
y | 0.204 | 9.586 | 0.219 |
z | -0.054 | 0.219 | 8.313 |
<r2> | 232.668 |
---|---|
(<r2>)1/2 | 15.253 |