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 | -556.215042 |
Energy at 298.15K | -556.225423 |
HF Energy | -556.215042 |
Nuclear repulsion energy | 239.272568 |
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 | 3089 | 3038 | 6.72 | |||
2 | A | 3073 | 3023 | 19.32 | |||
3 | A | 3070 | 3020 | 21.23 | |||
4 | A | 3066 | 3016 | 16.38 | |||
5 | A | 3057 | 3007 | 29.69 | |||
6 | A | 3049 | 2998 | 16.22 | |||
7 | A | 2986 | 2937 | 11.52 | |||
8 | A | 2985 | 2936 | 40.44 | |||
9 | A | 2977 | 2928 | 24.14 | |||
10 | A | 2972 | 2923 | 20.16 | |||
11 | A | 1490 | 1465 | 8.04 | |||
12 | A | 1481 | 1457 | 4.91 | |||
13 | A | 1470 | 1446 | 10.58 | |||
14 | A | 1469 | 1445 | 3.52 | |||
15 | A | 1461 | 1437 | 4.97 | |||
16 | A | 1448 | 1424 | 9.71 | |||
17 | A | 1394 | 1371 | 4.92 | |||
18 | A | 1377 | 1354 | 6.98 | |||
19 | A | 1339 | 1317 | 3.41 | |||
20 | A | 1316 | 1294 | 1.79 | |||
21 | A | 1248 | 1227 | 33.29 | |||
22 | A | 1158 | 1139 | 13.01 | |||
23 | A | 1119 | 1100 | 1.08 | |||
24 | A | 1056 | 1038 | 4.32 | |||
25 | A | 962 | 946 | 9.94 | |||
26 | A | 953 | 937 | 5.80 | |||
27 | A | 942 | 926 | 1.30 | |||
28 | A | 915 | 900 | 1.80 | |||
29 | A | 880 | 865 | 0.86 | |||
30 | A | 712 | 701 | 0.82 | |||
31 | A | 620 | 609 | 2.13 | |||
32 | A | 412 | 405 | 1.01 | |||
33 | A | 337 | 331 | 0.95 | |||
34 | A | 320 | 315 | 0.42 | |||
35 | A | 255 | 251 | 0.07 | |||
36 | A | 232 | 228 | 0.01 | |||
37 | A | 202 | 199 | 0.55 | |||
38 | A | 156 | 154 | 0.55 | |||
39 | A | 68 | 67 | 1.84 |
A | B | C |
---|---|---|
0.19846 | 0.09029 | 0.06943 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.099 | 0.373 | 0.289 |
S2 | 0.768 | -0.721 | -0.314 |
C3 | -0.729 | 0.129 | 0.371 |
C4 | -0.970 | 1.502 | -0.262 |
C5 | -1.918 | -0.816 | 0.155 |
H6 | 3.051 | -0.103 | 0.006 |
H7 | 2.060 | 1.374 | -0.172 |
H8 | 2.071 | 0.470 | 1.388 |
H9 | -0.555 | 0.246 | 1.457 |
H10 | -0.117 | 2.184 | -0.110 |
H11 | -1.755 | -1.789 | 0.647 |
H12 | -1.142 | 1.405 | -1.348 |
H13 | -1.860 | 1.979 | 0.189 |
H14 | -2.837 | -0.366 | 0.570 |
H15 | -2.087 | -0.996 | -0.921 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8257 | 2.8400 | 3.3162 | 4.1910 | 1.1014 | 1.1023 | 1.1033 | 2.9024 | 2.8896 | 4.4337 | 3.7745 | 4.2735 | 4.9991 | 4.5671 | S2 | 1.8257 | 1.8523 | 2.8220 | 2.7277 | 2.3866 | 2.4651 | 2.4520 | 2.4129 | 3.0437 | 2.9032 | 3.0387 | 3.8008 | 3.7285 | 2.9310 | C3 | 2.8400 | 1.8523 | 1.5314 | 1.5331 | 3.8046 | 3.1022 | 2.9985 | 1.1069 | 2.1983 | 2.1923 | 2.1800 | 2.1760 | 2.1743 | 2.1853 | C4 | 3.3162 | 2.8220 | 1.5314 | 2.5387 | 4.3376 | 3.0338 | 3.6102 | 2.1695 | 1.1029 | 3.5035 | 1.1034 | 1.1059 | 2.7694 | 2.8146 | C5 | 4.1910 | 2.7277 | 1.5331 | 2.5387 | 5.0215 | 4.5520 | 4.3679 | 2.1634 | 3.5091 | 1.1024 | 2.7915 | 2.7952 | 1.1042 | 1.1043 | H6 | 1.1014 | 2.3866 | 3.8046 | 4.3376 | 5.0215 | 1.7872 | 1.7888 | 3.9026 | 3.9088 | 5.1333 | 4.6564 | 5.3371 | 5.9207 | 5.2960 | H7 | 1.1023 | 2.4651 | 3.1022 | 3.0338 | 4.5520 | 1.7872 | 1.8027 | 3.2806 | 2.3235 | 5.0227 | 3.4108 | 3.9828 | 5.2495 | 4.8342 | H8 | 1.1033 | 2.4520 | 2.9985 | 3.6102 | 4.3679 | 1.7888 | 1.8027 | 2.6360 | 3.1573 | 4.5045 | 4.3217 | 4.3778 | 5.0453 | 4.9762 | H9 | 2.9024 | 2.4129 | 1.1069 | 2.1695 | 2.1634 | 3.9026 | 3.2806 | 2.6360 | 2.5310 | 2.4982 | 3.0913 | 2.5128 | 2.5243 | 3.0897 | H10 | 2.8896 | 3.0437 | 2.1983 | 1.1029 | 3.5091 | 3.9088 | 2.3235 | 3.1573 | 2.5310 | 4.3641 | 1.7858 | 1.7808 | 3.7906 | 3.8278 | H11 | 4.4337 | 2.9032 | 2.1923 | 3.5035 | 1.1024 | 5.1333 | 5.0227 | 4.5045 | 2.4982 | 4.3641 | 3.8151 | 3.7969 | 1.7891 | 1.7878 | H12 | 3.7745 | 3.0387 | 2.1800 | 1.1034 | 2.7915 | 4.6564 | 3.4108 | 4.3217 | 3.0913 | 1.7858 | 3.8151 | 1.7908 | 3.1126 | 2.6152 | H13 | 4.2735 | 3.8008 | 2.1760 | 1.1059 | 2.7952 | 5.3371 | 3.9828 | 4.3778 | 2.5128 | 1.7808 | 3.7969 | 1.7908 | 2.5687 | 3.1832 | H14 | 4.9991 | 3.7285 | 2.1743 | 2.7694 | 1.1042 | 5.9207 | 5.2495 | 5.0453 | 2.5243 | 3.7906 | 1.7891 | 3.1126 | 2.5687 | 1.7839 | H15 | 4.5671 | 2.9310 | 2.1853 | 2.8146 | 1.1043 | 5.2960 | 4.8342 | 4.9762 | 3.0897 | 3.8278 | 1.7878 | 2.6152 | 3.1832 | 1.7839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | C3 | 101.092 | S2 | C1 | H6 | 106.616 | |
S2 | C1 | H7 | 112.318 | S2 | C1 | H8 | 111.276 | |
S2 | C3 | C4 | 112.682 | S2 | C3 | C5 | 106.981 | |
S2 | C3 | H9 | 106.517 | C3 | C4 | H10 | 112.108 | |
C3 | C4 | H12 | 110.609 | C3 | C4 | H13 | 110.146 | |
C3 | C5 | H11 | 111.532 | C3 | C5 | H14 | 110.002 | |
C3 | C5 | H15 | 110.861 | C4 | C3 | C5 | 111.874 | |
C4 | C3 | H9 | 109.581 | C5 | C3 | H9 | 108.997 | |
H6 | C1 | H7 | 108.386 | H6 | C1 | H8 | 108.459 | |
H7 | C1 | H8 | 109.632 | H10 | C4 | H12 | 108.078 | |
H10 | C4 | H13 | 107.461 | H11 | C5 | H14 | 108.350 | |
H11 | C5 | H15 | 108.223 | H12 | C4 | H13 | 108.303 | |
H14 | C5 | H15 | 107.755 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.635 | |||
2 | S | 0.092 | |||
3 | C | -0.252 | |||
4 | C | -0.472 | |||
5 | C | -0.489 | |||
6 | H | 0.198 | |||
7 | H | 0.191 | |||
8 | H | 0.187 | |||
9 | H | 0.172 | |||
10 | H | 0.162 | |||
11 | H | 0.178 | |||
12 | H | 0.173 | |||
13 | H | 0.159 | |||
14 | H | 0.163 | |||
15 | H | 0.174 |
x | y | z | Total | |
---|---|---|---|---|
-0.274 | 1.403 | 0.948 | 1.715 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.145 | -0.026 | -0.058 |
y | -0.026 | 8.757 | 0.296 |
z | -0.058 | 0.296 | 7.513 |
<r2> | 185.002 |
---|---|
(<r2>)1/2 | 13.602 |