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 | -595.784404 |
Energy at 298.15K | -595.796867 |
HF Energy | -595.784404 |
Nuclear repulsion energy | 312.698446 |
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' | 3042 | 3017 | 53.52 | |||
2 | A' | 3030 | 3005 | 81.16 | |||
3 | A' | 3022 | 2997 | 0.71 | |||
4 | A' | 2982 | 2958 | 27.40 | |||
5 | A' | 2970 | 2946 | 15.24 | |||
6 | A' | 2959 | 2935 | 24.50 | |||
7 | A' | 2587 | 2566 | 30.35 | |||
8 | A' | 1507 | 1495 | 8.95 | |||
9 | A' | 1500 | 1488 | 6.55 | |||
10 | A' | 1480 | 1468 | 0.03 | |||
11 | A' | 1465 | 1453 | 3.66 | |||
12 | A' | 1420 | 1409 | 4.64 | |||
13 | A' | 1386 | 1375 | 2.84 | |||
14 | A' | 1290 | 1279 | 28.01 | |||
15 | A' | 1241 | 1231 | 12.29 | |||
16 | A' | 1192 | 1183 | 14.99 | |||
17 | A' | 1032 | 1023 | 0.19 | |||
18 | A' | 934 | 926 | 0.95 | |||
19 | A' | 901 | 894 | 1.09 | |||
20 | A' | 843 | 836 | 5.54 | |||
21 | A' | 724 | 718 | 5.61 | |||
22 | A' | 664 | 658 | 0.82 | |||
23 | A' | 437 | 434 | 1.96 | |||
24 | A' | 380 | 377 | 0.14 | |||
25 | A' | 302 | 299 | 0.53 | |||
26 | A' | 245 | 243 | 0.02 | |||
27 | A' | 194 | 192 | 1.78 | |||
28 | A" | 3037 | 3013 | 16.47 | |||
29 | A" | 3032 | 3007 | 39.14 | |||
30 | A" | 3023 | 2998 | 15.40 | |||
31 | A" | 3020 | 2996 | 3.60 | |||
32 | A" | 2964 | 2940 | 34.49 | |||
33 | A" | 1498 | 1486 | 4.05 | |||
34 | A" | 1478 | 1466 | 0.04 | |||
35 | A" | 1474 | 1462 | 0.19 | |||
36 | A" | 1392 | 1381 | 4.46 | |||
37 | A" | 1274 | 1264 | 1.62 | |||
38 | A" | 1129 | 1120 | 3.32 | |||
39 | A" | 1030 | 1021 | 1.05 | |||
40 | A" | 947 | 940 | 0.00 | |||
41 | A" | 918 | 910 | 0.00 | |||
42 | A" | 856 | 849 | 1.87 | |||
43 | A" | 402 | 399 | 0.00 | |||
44 | A" | 320 | 317 | 0.11 | |||
45 | A" | 261 | 259 | 0.02 | |||
46 | A" | 207 | 206 | 0.14 | |||
47 | A" | 141 | 140 | 7.59 | |||
48 | A" | 41 | 41 | 12.67 |
A | B | C |
---|---|---|
0.14123 | 0.05495 | 0.05455 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.686 | 0.424 | 0.000 |
C2 | 1.207 | 1.891 | 0.000 |
H3 | 2.310 | 1.910 | 0.000 |
S4 | -1.708 | -1.167 | 0.000 |
H5 | -2.981 | -0.685 | 0.000 |
C6 | -0.872 | 0.503 | 0.000 |
C7 | 1.207 | -0.299 | 1.273 |
C8 | 1.207 | -0.299 | -1.273 |
H9 | -1.206 | 1.058 | 0.892 |
H10 | -1.206 | 1.058 | -0.892 |
H11 | 2.310 | -0.281 | 1.302 |
H12 | 2.310 | -0.281 | -1.302 |
H13 | 0.888 | -1.353 | 1.306 |
H14 | 0.888 | -1.353 | -1.306 |
H15 | 0.839 | 0.191 | 2.190 |
H16 | 0.839 | 0.191 | -2.190 |
H17 | 0.863 | 2.443 | -0.892 |
H18 | 0.863 | 2.443 | 0.892 |
C1 | C2 | H3 | S4 | H5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5568 | 2.2010 | 2.8742 | 3.8305 | 1.5600 | 1.5542 | 1.5542 | 2.1852 | 2.1852 | 2.1978 | 2.1978 | 2.2149 | 2.2149 | 2.2082 | 2.2082 | 2.2141 | 2.2141 | C2 | 1.5568 | 1.1030 | 4.2247 | 4.9165 | 2.5000 | 2.5335 | 2.5335 | 2.7039 | 2.7039 | 2.7627 | 2.7627 | 3.5118 | 3.5118 | 2.7974 | 2.7974 | 1.1036 | 1.1036 | H3 | 2.2010 | 1.1030 | 5.0604 | 5.8924 | 3.4791 | 2.7780 | 2.7780 | 3.7257 | 3.7257 | 2.5491 | 2.5491 | 3.7915 | 3.7915 | 3.1494 | 3.1494 | 1.7811 | 1.7811 | S4 | 2.8742 | 4.2247 | 5.0604 | 1.3611 | 1.8674 | 3.2969 | 3.2969 | 2.4489 | 2.4489 | 4.3150 | 4.3150 | 2.9116 | 2.9116 | 3.6228 | 3.6228 | 4.5207 | 4.5207 | H5 | 3.8305 | 4.9165 | 5.8924 | 1.3611 | 2.4200 | 4.3937 | 4.3937 | 2.6423 | 2.6423 | 5.4631 | 5.4631 | 4.1371 | 4.1371 | 4.4889 | 4.4889 | 5.0352 | 5.0352 | C6 | 1.5600 | 2.5000 | 3.4791 | 1.8674 | 2.4200 | 2.5666 | 2.5666 | 1.1020 | 1.1020 | 3.5264 | 3.5264 | 2.8720 | 2.8720 | 2.7968 | 2.7968 | 2.7514 | 2.7514 | C7 | 1.5542 | 2.5335 | 2.7780 | 3.2969 | 4.3937 | 2.5666 | 2.5460 | 2.7945 | 3.5142 | 1.1032 | 2.8012 | 1.1015 | 2.8045 | 1.1035 | 3.5173 | 3.5106 | 2.7899 | C8 | 1.5542 | 2.5335 | 2.7780 | 3.2969 | 4.3937 | 2.5666 | 2.5460 | 3.5142 | 2.7945 | 2.8012 | 1.1032 | 2.8045 | 1.1015 | 3.5173 | 1.1035 | 2.7899 | 3.5106 | H9 | 2.1852 | 2.7039 | 3.7257 | 2.4489 | 2.6423 | 1.1020 | 2.7945 | 3.5142 | 1.7835 | 3.7844 | 4.3550 | 3.2198 | 3.8764 | 2.5726 | 3.7989 | 3.0628 | 2.4899 | H10 | 2.1852 | 2.7039 | 3.7257 | 2.4489 | 2.6423 | 1.1020 | 3.5142 | 2.7945 | 1.7835 | 4.3550 | 3.7844 | 3.8764 | 3.2198 | 3.7989 | 2.5726 | 2.4899 | 3.0628 | H11 | 2.1978 | 2.7627 | 2.5491 | 4.3150 | 5.4631 | 3.5264 | 1.1032 | 2.8012 | 3.7844 | 4.3550 | 2.6040 | 1.7805 | 3.1581 | 1.7824 | 3.8190 | 3.7854 | 3.1120 | H12 | 2.1978 | 2.7627 | 2.5491 | 4.3150 | 5.4631 | 3.5264 | 2.8012 | 1.1032 | 4.3550 | 3.7844 | 2.6040 | 3.1581 | 1.7805 | 3.8190 | 1.7824 | 3.1120 | 3.7854 | H13 | 2.2149 | 3.5118 | 3.7915 | 2.9116 | 4.1371 | 2.8720 | 1.1015 | 2.8045 | 3.2198 | 3.8764 | 1.7805 | 3.1581 | 2.6126 | 1.7796 | 3.8227 | 4.3865 | 3.8186 | H14 | 2.2149 | 3.5118 | 3.7915 | 2.9116 | 4.1371 | 2.8720 | 2.8045 | 1.1015 | 3.8764 | 3.2198 | 3.1581 | 1.7805 | 2.6126 | 3.8227 | 1.7796 | 3.8186 | 4.3865 | H15 | 2.2082 | 2.7974 | 3.1494 | 3.6228 | 4.4889 | 2.7968 | 1.1035 | 3.5173 | 2.5726 | 3.7989 | 1.7824 | 3.8190 | 1.7796 | 3.8227 | 4.3809 | 3.8176 | 2.6000 | H16 | 2.2082 | 2.7974 | 3.1494 | 3.6228 | 4.4889 | 2.7968 | 3.5173 | 1.1035 | 3.7989 | 2.5726 | 3.8190 | 1.7824 | 3.8227 | 1.7796 | 4.3809 | 2.6000 | 3.8176 | H17 | 2.2141 | 1.1036 | 1.7811 | 4.5207 | 5.0352 | 2.7514 | 3.5106 | 2.7899 | 3.0628 | 2.4899 | 3.7854 | 3.1120 | 4.3865 | 3.8186 | 3.8176 | 2.6000 | 1.7836 | H18 | 2.2141 | 1.1036 | 1.7811 | 4.5207 | 5.0352 | 2.7514 | 2.7899 | 3.5106 | 2.4899 | 3.0628 | 3.1120 | 3.7854 | 3.8186 | 4.3865 | 2.6000 | 3.8176 | 1.7836 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H3 | 110.529 | C1 | C2 | H17 | 111.521 | |
C1 | C2 | H18 | 111.521 | C1 | C6 | S4 | 113.685 | |
C1 | C6 | H9 | 109.138 | C1 | C6 | H10 | 109.138 | |
C1 | C7 | H11 | 110.443 | C1 | C7 | H13 | 111.892 | |
C1 | C7 | H15 | 111.242 | C1 | C8 | H12 | 110.443 | |
C1 | C8 | H14 | 111.892 | C1 | C8 | H16 | 111.242 | |
C2 | C1 | C6 | 106.662 | C2 | C1 | C7 | 109.051 | |
C2 | C1 | C8 | 109.051 | H3 | C2 | H17 | 107.636 | |
H3 | C2 | H18 | 107.636 | S4 | C6 | H9 | 108.348 | |
S4 | C6 | H10 | 108.348 | H5 | S4 | C6 | 95.835 | |
C6 | C1 | C7 | 111.004 | C6 | C1 | C8 | 111.004 | |
C7 | C1 | C8 | 109.979 | H9 | C6 | H10 | 108.035 | |
H11 | C7 | H13 | 107.717 | H11 | C7 | H15 | 107.747 | |
H12 | C8 | H14 | 107.717 | H12 | C8 | H16 | 107.747 | |
H13 | C7 | H15 | 107.624 | H14 | C8 | H16 | 107.624 | |
H17 | C2 | H18 | 107.819 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.133 | |||
2 | C | -0.409 | |||
3 | H | 0.132 | |||
4 | S | -0.103 | |||
5 | H | 0.082 | |||
6 | C | -0.364 | |||
7 | C | -0.410 | |||
8 | C | -0.410 | |||
9 | H | 0.150 | |||
10 | H | 0.150 | |||
11 | H | 0.125 | |||
12 | H | 0.125 | |||
13 | H | 0.149 | |||
14 | H | 0.149 | |||
15 | H | 0.125 | |||
16 | H | 0.125 | |||
17 | H | 0.126 | |||
18 | H | 0.126 |
x | y | z | Total | |
---|---|---|---|---|
0.211 | 1.688 | 0.000 | 1.701 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.725 | 1.217 | 0.000 |
y | 1.217 | 10.694 | 0.000 |
z | 0.000 | 0.000 | 9.314 |
<r2> | 250.676 |
---|---|
(<r2>)1/2 | 15.833 |