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 | -592.931862 |
Energy at 298.15K | -592.944627 |
Nuclear repulsion energy | 308.469207 |
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 | 3139 | 3029 | 26.02 | |||
2 | A | 3120 | 3010 | 22.55 | |||
3 | A | 3114 | 3005 | 39.17 | |||
4 | A | 3095 | 2986 | 6.61 | |||
5 | A | 3089 | 2980 | 4.26 | |||
6 | A | 3056 | 2949 | 22.01 | |||
7 | A | 3049 | 2942 | 30.79 | |||
8 | A | 1573 | 1518 | 5.74 | |||
9 | A | 1570 | 1515 | 12.56 | |||
10 | A | 1568 | 1513 | 9.47 | |||
11 | A | 1539 | 1485 | 4.77 | |||
12 | A | 1471 | 1419 | 7.08 | |||
13 | A | 1465 | 1414 | 5.76 | |||
14 | A | 1313 | 1267 | 15.72 | |||
15 | A | 1311 | 1265 | 31.43 | |||
16 | A | 1215 | 1173 | 14.15 | |||
17 | A | 1120 | 1081 | 29.17 | |||
18 | A | 1077 | 1039 | 0.98 | |||
19 | A | 986 | 951 | 6.38 | |||
20 | A | 887 | 856 | 3.01 | |||
21 | A | 637 | 615 | 3.44 | |||
22 | A | 581 | 560 | 3.80 | |||
23 | A | 452 | 436 | 2.83 | |||
24 | A | 371 | 358 | 0.40 | |||
25 | A | 288 | 278 | 1.38 | |||
26 | A | 266 | 256 | 0.15 | |||
27 | A | 158 | 152 | 0.34 | |||
28 | A | 3159 | 3048 | 23.04 | |||
29 | A | 3135 | 3025 | 16.48 | |||
30 | A | 3126 | 3016 | 2.14 | |||
31 | A | 3103 | 2994 | 0.92 | |||
32 | A | 3044 | 2937 | 11.79 | |||
33 | A | 1562 | 1507 | 5.43 | |||
34 | A | 1558 | 1503 | 5.97 | |||
35 | A | 1551 | 1497 | 0.20 | |||
36 | A | 1456 | 1405 | 13.35 | |||
37 | A | 1377 | 1328 | 1.16 | |||
38 | A | 1308 | 1262 | 0.51 | |||
39 | A | 1140 | 1100 | 3.25 | |||
40 | A | 1058 | 1021 | 0.16 | |||
41 | A | 989 | 954 | 1.66 | |||
42 | A | 970 | 936 | 0.60 | |||
43 | A | 813 | 784 | 6.38 | |||
44 | A | 316 | 304 | 1.61 | |||
45 | A | 251 | 242 | 0.00 | |||
46 | A | 243 | 234 | 0.05 | |||
47 | A | 77 | 74 | 2.28 | |||
48 | A | 44 | 43 | 0.15 |
A | B | C |
---|---|---|
0.15030 | 0.04975 | 0.04898 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.776 | 0.721 | 0.000 |
C2 | 1.509 | -0.146 | 0.000 |
C3 | -1.485 | -1.058 | 1.278 |
C4 | -1.485 | -1.058 | -1.278 |
S5 | 0.000 | 1.026 | 0.000 |
C6 | -1.470 | -0.209 | 0.000 |
H7 | 3.666 | 0.081 | 0.000 |
H8 | -2.324 | 0.476 | 0.000 |
H9 | -1.483 | -0.421 | 2.167 |
H10 | -1.483 | -0.421 | -2.167 |
H11 | 2.807 | 1.360 | 0.888 |
H12 | 2.807 | 1.360 | -0.888 |
H13 | 1.461 | -0.771 | -0.893 |
H14 | 1.461 | -0.771 | 0.893 |
H15 | -2.384 | -1.688 | 1.297 |
H16 | -2.384 | -1.688 | -1.297 |
H17 | -0.611 | -1.717 | 1.317 |
H18 | -0.611 | -1.717 | -1.317 |
C1 | C2 | C3 | C4 | S5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5356 | 4.7915 | 4.7915 | 2.7930 | 4.3468 | 1.0962 | 5.1058 | 4.9133 | 4.9133 | 1.0943 | 1.0943 | 2.1806 | 2.1806 | 5.8405 | 5.8405 | 4.3767 | 4.3767 | C2 | 1.5356 | 3.3807 | 3.3807 | 1.9102 | 2.9794 | 2.1692 | 3.8826 | 3.7043 | 3.7043 | 2.1773 | 2.1773 | 1.0916 | 1.0916 | 4.3831 | 4.3831 | 2.9493 | 2.9493 | C3 | 4.7915 | 3.3807 | 2.5563 | 2.8599 | 1.5344 | 5.4283 | 2.1652 | 1.0935 | 3.5036 | 4.9415 | 5.3814 | 3.6713 | 2.9851 | 1.0977 | 2.7988 | 1.0953 | 2.8165 | C4 | 4.7915 | 3.3807 | 2.5563 | 2.8599 | 1.5344 | 5.4283 | 2.1652 | 3.5036 | 1.0935 | 5.3814 | 4.9415 | 2.9851 | 3.6713 | 2.7988 | 1.0977 | 2.8165 | 1.0953 | S5 | 2.7930 | 1.9102 | 2.8599 | 2.8599 | 1.9194 | 3.7859 | 2.3878 | 2.9980 | 2.9980 | 2.9632 | 2.9632 | 2.4822 | 2.4822 | 3.8374 | 3.8374 | 3.1032 | 3.1032 | C6 | 4.3468 | 2.9794 | 1.5344 | 1.5344 | 1.9194 | 5.1442 | 1.0943 | 2.1776 | 2.1776 | 4.6412 | 4.6412 | 3.1154 | 3.1154 | 2.1687 | 2.1687 | 2.1785 | 2.1785 | H7 | 1.0962 | 2.1692 | 5.4283 | 5.4283 | 3.7859 | 5.1442 | 6.0028 | 5.6089 | 5.6089 | 1.7781 | 1.7781 | 2.5272 | 2.5272 | 6.4353 | 6.4353 | 4.8234 | 4.8234 | H8 | 5.1058 | 3.8826 | 2.1652 | 2.1652 | 2.3878 | 1.0943 | 6.0028 | 2.4916 | 2.4916 | 5.2815 | 5.2815 | 4.0839 | 4.0839 | 2.5230 | 2.5230 | 3.0781 | 3.0781 | H9 | 4.9133 | 3.7043 | 1.0935 | 3.5036 | 2.9980 | 2.1776 | 5.6089 | 2.4916 | 4.3343 | 4.8175 | 5.5596 | 4.2610 | 3.2267 | 1.7817 | 3.7965 | 1.7780 | 3.8181 | H10 | 4.9133 | 3.7043 | 3.5036 | 1.0935 | 2.9980 | 2.1776 | 5.6089 | 2.4916 | 4.3343 | 5.5596 | 4.8175 | 3.2267 | 4.2610 | 3.7965 | 1.7817 | 3.8181 | 1.7780 | H11 | 1.0943 | 2.1773 | 4.9415 | 5.3814 | 2.9632 | 4.6412 | 1.7781 | 5.2815 | 4.8175 | 5.5596 | 1.7766 | 3.0864 | 2.5202 | 6.0331 | 6.4035 | 4.6189 | 5.1004 | H12 | 1.0943 | 2.1773 | 5.3814 | 4.9415 | 2.9632 | 4.6412 | 1.7781 | 5.2815 | 5.5596 | 4.8175 | 1.7766 | 2.5202 | 3.0864 | 6.4035 | 6.0331 | 5.1004 | 4.6189 | H13 | 2.1806 | 1.0916 | 3.6713 | 2.9851 | 2.4822 | 3.1154 | 2.5272 | 4.0839 | 4.2610 | 3.2267 | 3.0864 | 2.5202 | 1.7868 | 4.5189 | 3.9733 | 3.1742 | 2.3172 | H14 | 2.1806 | 1.0916 | 2.9851 | 3.6713 | 2.4822 | 3.1154 | 2.5272 | 4.0839 | 3.2267 | 4.2610 | 2.5202 | 3.0864 | 1.7868 | 3.9733 | 4.5189 | 2.3172 | 3.1742 | H15 | 5.8405 | 4.3831 | 1.0977 | 2.7988 | 3.8374 | 2.1687 | 6.4353 | 2.5230 | 1.7817 | 3.7965 | 6.0331 | 6.4035 | 4.5189 | 3.9733 | 2.5930 | 1.7729 | 3.1580 | H16 | 5.8405 | 4.3831 | 2.7988 | 1.0977 | 3.8374 | 2.1687 | 6.4353 | 2.5230 | 3.7965 | 1.7817 | 6.4035 | 6.0331 | 3.9733 | 4.5189 | 2.5930 | 3.1580 | 1.7729 | H17 | 4.3767 | 2.9493 | 1.0953 | 2.8165 | 3.1032 | 2.1785 | 4.8234 | 3.0781 | 1.7780 | 3.8181 | 4.6189 | 5.1004 | 3.1742 | 2.3172 | 1.7729 | 3.1580 | 2.6340 | H18 | 4.3767 | 2.9493 | 2.8165 | 1.0953 | 3.1032 | 2.1785 | 4.8234 | 3.0781 | 3.8181 | 1.7780 | 5.1004 | 4.6189 | 2.3172 | 3.1742 | 3.1580 | 1.7729 | 2.6340 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S5 | 107.803 | C1 | C2 | H13 | 111.070 | |
C1 | C2 | H14 | 111.070 | C2 | C1 | H7 | 109.897 | |
C2 | C1 | H11 | 110.643 | C2 | C1 | H12 | 110.643 | |
C2 | S5 | C6 | 102.153 | C3 | C6 | C4 | 112.810 | |
C3 | C6 | S5 | 111.309 | C3 | C6 | H8 | 109.776 | |
C4 | C6 | S5 | 111.309 | C4 | C6 | H8 | 109.776 | |
S5 | C2 | H13 | 108.471 | S5 | C2 | H14 | 108.471 | |
S5 | C6 | H8 | 101.251 | C6 | C3 | H9 | 110.803 | |
C6 | C3 | H15 | 109.853 | C6 | C3 | H17 | 110.770 | |
C6 | C4 | H10 | 110.803 | C6 | C4 | H16 | 109.853 | |
C6 | C4 | H18 | 110.770 | H7 | C1 | H11 | 108.531 | |
H7 | C1 | H12 | 108.531 | H9 | C3 | H15 | 108.805 | |
H9 | C3 | H17 | 108.652 | H10 | C4 | H16 | 108.805 | |
H10 | C4 | H18 | 108.652 | H11 | C1 | H12 | 108.534 | |
H13 | C2 | H14 | 109.862 | H15 | C3 | H17 | 107.885 | |
H16 | C4 | H18 | 107.885 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.560 | -0.286 | ||
2 | C | -0.613 | 0.050 | ||
3 | C | -0.534 | -0.450 | ||
4 | C | -0.534 | -0.450 | ||
5 | S | 0.224 | -0.368 | ||
6 | C | -0.467 | 0.185 | ||
7 | H | 0.198 | 0.069 | ||
8 | H | 0.234 | 0.123 | ||
9 | H | 0.208 | 0.126 | ||
10 | H | 0.208 | 0.126 | ||
11 | H | 0.209 | 0.113 | ||
12 | H | 0.209 | 0.113 | ||
13 | H | 0.223 | 0.063 | ||
14 | H | 0.223 | 0.063 | ||
15 | H | 0.193 | 0.122 | ||
16 | H | 0.193 | 0.122 | ||
17 | H | 0.193 | 0.139 | ||
18 | H | 0.193 | 0.139 |
x | y | z | Total | |
---|---|---|---|---|
0.032 | -1.977 | 0.000 | 1.977 | |
CHELPG | ||||
AIM | ||||
ESP | 0.024 | -1.934 | 0.000 | 1.934 |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.521 | 1.076 | 0.000 |
y | 1.076 | 9.443 | 0.000 |
z | 0.000 | 0.000 | 8.304 |
<r2> | 273.784 |
---|---|
(<r2>)1/2 | 16.546 |