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 | -556.444655 |
Energy at 298.15K | -556.455170 |
Nuclear repulsion energy | 230.909081 |
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 | 3065 | 3041 | 24.31 | |||
2 | A | 3057 | 3034 | 26.69 | |||
3 | A | 3034 | 3011 | 57.45 | |||
4 | A | 3025 | 3002 | 35.53 | |||
5 | A | 3000 | 2977 | 6.98 | |||
6 | A | 2971 | 2948 | 26.55 | |||
7 | A | 2966 | 2944 | 14.20 | |||
8 | A | 2959 | 2936 | 40.58 | |||
9 | A | 2930 | 2908 | 30.32 | |||
10 | A | 2402 | 2384 | 51.98 | |||
11 | A | 1517 | 1505 | 6.30 | |||
12 | A | 1505 | 1494 | 6.08 | |||
13 | A | 1504 | 1493 | 3.86 | |||
14 | A | 1500 | 1489 | 8.76 | |||
15 | A | 1488 | 1476 | 1.45 | |||
16 | A | 1420 | 1410 | 4.14 | |||
17 | A | 1420 | 1409 | 7.04 | |||
18 | A | 1361 | 1350 | 2.82 | |||
19 | A | 1317 | 1307 | 8.48 | |||
20 | A | 1299 | 1289 | 7.72 | |||
21 | A | 1250 | 1240 | 8.68 | |||
22 | A | 1167 | 1159 | 2.93 | |||
23 | A | 1104 | 1096 | 8.93 | |||
24 | A | 1099 | 1091 | 3.96 | |||
25 | A | 1013 | 1005 | 2.26 | |||
26 | A | 1004 | 997 | 7.11 | |||
27 | A | 968 | 960 | 6.48 | |||
28 | A | 839 | 832 | 1.34 | |||
29 | A | 811 | 804 | 10.85 | |||
30 | A | 780 | 774 | 10.79 | |||
31 | A | 525 | 521 | 13.16 | |||
32 | A | 448 | 444 | 0.50 | |||
33 | A | 359 | 357 | 0.66 | |||
34 | A | 317 | 315 | 1.30 | |||
35 | A | 249 | 247 | 0.21 | |||
36 | A | 229 | 227 | 0.34 | |||
37 | A | 208 | 207 | 1.62 | |||
38 | A | 169 | 168 | 22.95 | |||
39 | A | 112 | 111 | 0.19 |
A | B | C |
---|---|---|
0.14037 | 0.09642 | 0.06241 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.076 | -1.216 | -0.010 |
H2 | 1.312 | -0.972 | 1.344 |
C3 | 1.137 | 1.667 | -0.013 |
H4 | 1.331 | 1.713 | 1.073 |
H5 | 0.676 | 2.627 | -0.312 |
C6 | 0.191 | 0.499 | -0.359 |
H7 | 0.045 | 0.439 | -1.451 |
C8 | -1.183 | 0.599 | 0.350 |
H9 | -1.567 | 1.624 | 0.169 |
H10 | -1.032 | 0.516 | 1.444 |
C11 | -2.238 | -0.429 | -0.120 |
H12 | -2.433 | -0.329 | -1.204 |
H13 | -1.896 | -1.460 | 0.068 |
H14 | -3.194 | -0.278 | 0.409 |
H15 | 2.103 | 1.568 | -0.531 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3954 | 2.8836 | 3.1334 | 3.8758 | 1.9619 | 2.4249 | 2.9199 | 3.8837 | 3.0915 | 3.4078 | 3.8107 | 2.9834 | 4.3920 | 3.0135 | H2 | 1.3954 | 2.9720 | 2.6982 | 4.0119 | 2.5137 | 3.3772 | 3.1106 | 4.0499 | 2.7778 | 3.8777 | 4.5738 | 3.4868 | 4.6538 | 3.2549 | C3 | 2.8836 | 2.9720 | 1.1046 | 1.1062 | 1.5418 | 2.1835 | 2.5795 | 2.7101 | 2.8552 | 3.9742 | 4.2591 | 4.3570 | 4.7665 | 1.1007 | H4 | 3.1334 | 2.6982 | 1.1046 | 1.7844 | 2.1963 | 3.1066 | 2.8435 | 3.0370 | 2.6752 | 4.3306 | 4.8497 | 4.6364 | 4.9887 | 1.7864 | H5 | 3.8758 | 4.0119 | 1.1062 | 1.7844 | 2.1827 | 2.5464 | 2.8298 | 2.5036 | 3.2340 | 4.2273 | 4.3813 | 4.8441 | 4.8929 | 1.7900 | C6 | 1.9619 | 2.5137 | 1.5418 | 2.1963 | 2.1827 | 1.1041 | 1.5487 | 2.1521 | 2.1782 | 2.6110 | 2.8777 | 2.8943 | 3.5569 | 2.1976 | H7 | 2.4249 | 3.3772 | 2.1835 | 3.1066 | 2.5464 | 1.1041 | 2.1861 | 2.5749 | 3.0903 | 2.7819 | 2.6059 | 3.1119 | 3.8040 | 2.5211 | C8 | 2.9199 | 3.1106 | 2.5795 | 2.8435 | 2.8298 | 1.5487 | 2.1861 | 1.1096 | 1.1074 | 1.5465 | 2.1990 | 2.1970 | 2.1951 | 3.5374 | H9 | 3.8837 | 4.0499 | 2.7101 | 3.0370 | 2.5036 | 2.1521 | 2.5749 | 1.1096 | 1.7716 | 2.1797 | 2.5395 | 3.1032 | 2.5150 | 3.7363 | H10 | 3.0915 | 2.7778 | 2.8552 | 2.6752 | 3.2340 | 2.1782 | 3.0903 | 1.1074 | 1.7716 | 2.1896 | 3.1118 | 2.5582 | 2.5252 | 3.8521 | C11 | 3.4078 | 3.8777 | 3.9742 | 4.3306 | 4.2273 | 2.6110 | 2.7819 | 1.5465 | 2.1797 | 2.1896 | 1.1050 | 1.1018 | 1.1035 | 4.7961 | H12 | 3.8107 | 4.5738 | 4.2591 | 4.8497 | 4.3813 | 2.8777 | 2.6059 | 2.1990 | 2.5395 | 3.1118 | 1.1050 | 1.7840 | 1.7840 | 4.9620 | H13 | 2.9834 | 3.4868 | 4.3570 | 4.6364 | 4.8441 | 2.8943 | 3.1119 | 2.1970 | 3.1032 | 2.5582 | 1.1018 | 1.7840 | 1.7880 | 5.0522 | H14 | 4.3920 | 4.6538 | 4.7665 | 4.9887 | 4.8929 | 3.5569 | 3.8040 | 2.1951 | 2.5150 | 2.5252 | 1.1035 | 1.7840 | 1.7880 | 5.6881 | H15 | 3.0135 | 3.2549 | 1.1007 | 1.7864 | 1.7900 | 2.1976 | 2.5211 | 3.5374 | 3.7363 | 3.8521 | 4.7961 | 4.9620 | 5.0522 | 5.6881 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 110.198 | S1 | C6 | H7 | 100.799 | |
S1 | C6 | C8 | 112.017 | H2 | S1 | C6 | 95.473 | |
C3 | C6 | H7 | 110.128 | C3 | C6 | C8 | 113.156 | |
H4 | C3 | H5 | 107.627 | H4 | C3 | C6 | 111.104 | |
H4 | C3 | H15 | 108.200 | H5 | C3 | C6 | 109.938 | |
H5 | C3 | H15 | 108.409 | C6 | C3 | H15 | 111.441 | |
C6 | C8 | H9 | 106.948 | C6 | C8 | H10 | 109.058 | |
C6 | C8 | C11 | 115.041 | H7 | C6 | C8 | 109.858 | |
C8 | C11 | H12 | 110.971 | C8 | C11 | H13 | 111.003 | |
C8 | C11 | H14 | 110.751 | H9 | C8 | H10 | 106.088 | |
H9 | C8 | C11 | 109.196 | H10 | C8 | C11 | 110.093 | |
H12 | C11 | H13 | 107.877 | H12 | C11 | H14 | 107.764 | |
H13 | C11 | H14 | 108.349 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.024 | |||
2 | H | 0.037 | |||
3 | C | -0.352 | |||
4 | H | 0.125 | |||
5 | H | 0.126 | |||
6 | C | -0.271 | |||
7 | H | 0.152 | |||
8 | C | -0.182 | |||
9 | H | 0.117 | |||
10 | H | 0.114 | |||
11 | C | -0.368 | |||
12 | H | 0.117 | |||
13 | H | 0.151 | |||
14 | H | 0.116 | |||
15 | H | 0.144 |
x | y | z | Total | |
---|---|---|---|---|
-0.804 | 1.923 | 0.639 | 2.180 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 197.037 |
---|---|
(<r2>)1/2 | 14.037 |