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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -556.539285 |
Energy at 298.15K | -556.549639 |
HF Energy | -556.539285 |
Nuclear repulsion energy |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3071 | 3011 | 49.35 | |||
2 | A1 | 2999 | 2940 | 1.86 | |||
3 | A1 | 2987 | 2928 | 72.29 | |||
4 | A1 | 1508 | 1478 | 2.71 | |||
5 | A1 | 1493 | 1464 | 1.32 | |||
6 | A1 | 1410 | 1383 | 1.17 | |||
7 | A1 | 1310 | 1284 | 12.42 | |||
8 | A1 | 1090 | 1069 | 0.07 | |||
9 | A1 | 985 | 966 | 3.17 | |||
10 | A1 | 672 | 659 | 0.09 | |||
11 | A1 | 324 | 318 | 0.90 | |||
12 | A1 | 135 | 132 | 0.34 | |||
13 | A2 | 3082 | 3022 | 0.00 | |||
14 | A2 | 3033 | 2974 | 0.00 | |||
15 | A2 | 1496 | 1466 | 0.00 | |||
16 | A2 | 1255 | 1230 | 0.00 | |||
17 | A2 | 1028 | 1008 | 0.00 | |||
18 | A2 | 781 | 766 | 0.00 | |||
19 | A2 | 247 | 243 | 0.00 | |||
20 | A2 | 65 | 64 | 0.00 | |||
21 | B1 | 3082 | 3021 | 71.70 | |||
22 | B1 | 3029 | 2970 | 32.46 | |||
23 | B1 | 1495 | 1466 | 13.32 | |||
24 | B1 | 1261 | 1237 | 0.05 | |||
25 | B1 | 1052 | 1032 | 0.14 | |||
26 | B1 | 798 | 783 | 9.44 | |||
27 | B1 | 244 | 240 | 0.22 | |||
28 | B1 | 46 | 45 | 0.79 | |||
29 | B2 | 3071 | 3011 | 12.97 | |||
30 | B2 | 2998 | 2939 | 64.27 | |||
31 | B2 | 2987 | 2928 | 1.42 | |||
32 | B2 | 1507 | 1478 | 0.36 | |||
33 | B2 | 1485 | 1456 | 9.35 | |||
34 | B2 | 1408 | 1381 | 1.72 | |||
35 | B2 | 1271 | 1246 | 62.86 | |||
36 | B2 | 1041 | 1020 | 4.68 | |||
37 | B2 | 981 | 961 | 5.33 | |||
38 | B2 | 666 | 653 | 2.25 | |||
39 | B2 | 332 | 325 | 1.11 |
A | B | C |
---|---|---|
0.46961 | 0.05659 | 0.05251 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.571 |
C2 | 0.000 | 1.400 | -0.623 |
C3 | 0.000 | -1.400 | -0.623 |
C4 | 0.000 | 2.735 | 0.127 |
C5 | 0.000 | -2.735 | 0.127 |
H6 | 0.890 | 1.318 | -1.265 |
H7 | -0.890 | 1.318 | -1.265 |
H8 | 0.890 | -1.318 | -1.265 |
H9 | -0.890 | -1.318 | -1.265 |
H10 | 0.000 | 3.570 | -0.589 |
H11 | 0.000 | -3.570 | -0.589 |
H12 | -0.890 | 2.830 | 0.765 |
H13 | 0.890 | 2.830 | 0.765 |
H14 | 0.890 | -2.830 | 0.765 |
H15 | -0.890 | -2.830 | 0.765 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8400 | 1.8400 | 2.7703 | 2.7703 | 2.4290 | 2.4290 | 2.4290 | 2.4290 | 3.7535 | 3.7535 | 2.9728 | 2.9728 | 2.9728 | 2.9728 | C2 | 1.8400 | 2.8008 | 1.5304 | 4.2024 | 1.1009 | 1.1009 | 2.9316 | 2.9316 | 2.1699 | 4.9706 | 2.1820 | 2.1820 | 4.5401 | 4.5401 | C3 | 1.8400 | 2.8008 | 4.2024 | 1.5304 | 2.9316 | 2.9316 | 1.1009 | 1.1009 | 4.9706 | 2.1699 | 4.5401 | 4.5401 | 2.1820 | 2.1820 | C4 | 2.7703 | 1.5304 | 4.2024 | 5.4691 | 2.1767 | 2.1767 | 4.3764 | 4.3764 | 1.1000 | 6.3450 | 1.0991 | 1.0991 | 5.6711 | 5.6711 | C5 | 2.7703 | 4.2024 | 1.5304 | 5.4691 | 4.3764 | 4.3764 | 2.1767 | 2.1767 | 6.3450 | 1.1000 | 5.6711 | 5.6711 | 1.0991 | 1.0991 | H6 | 2.4290 | 1.1009 | 2.9316 | 2.1767 | 4.3764 | 1.7804 | 2.6358 | 3.1807 | 2.5145 | 5.0142 | 3.0946 | 2.5313 | 4.6179 | 4.9491 | H7 | 2.4290 | 1.1009 | 2.9316 | 2.1767 | 4.3764 | 1.7804 | 3.1807 | 2.6358 | 2.5145 | 5.0142 | 2.5313 | 3.0946 | 4.9491 | 4.6179 | H8 | 2.4290 | 2.9316 | 1.1009 | 4.3764 | 2.1767 | 2.6358 | 3.1807 | 1.7804 | 5.0142 | 2.5145 | 4.9491 | 4.6179 | 2.5313 | 3.0946 | H9 | 2.4290 | 2.9316 | 1.1009 | 4.3764 | 2.1767 | 3.1807 | 2.6358 | 1.7804 | 5.0142 | 2.5145 | 4.6179 | 4.9491 | 3.0946 | 2.5313 | H10 | 3.7535 | 2.1699 | 4.9706 | 1.1000 | 6.3450 | 2.5145 | 2.5145 | 5.0142 | 5.0142 | 7.1401 | 1.7808 | 1.7808 | 6.6017 | 6.6017 | H11 | 3.7535 | 4.9706 | 2.1699 | 6.3450 | 1.1000 | 5.0142 | 5.0142 | 2.5145 | 2.5145 | 7.1401 | 6.6017 | 6.6017 | 1.7808 | 1.7808 | H12 | 2.9728 | 2.1820 | 4.5401 | 1.0991 | 5.6711 | 3.0946 | 2.5313 | 4.9491 | 4.6179 | 1.7808 | 6.6017 | 1.7800 | 5.9330 | 5.6597 | H13 | 2.9728 | 2.1820 | 4.5401 | 1.0991 | 5.6711 | 2.5313 | 3.0946 | 4.6179 | 4.9491 | 1.7808 | 6.6017 | 1.7800 | 5.6597 | 5.9330 | H14 | 2.9728 | 4.5401 | 2.1820 | 5.6711 | 1.0991 | 4.6179 | 4.9491 | 2.5313 | 3.0946 | 6.6017 | 1.7808 | 5.9330 | 5.6597 | 1.7800 | H15 | 2.9728 | 4.5401 | 2.1820 | 5.6711 | 1.0991 | 4.9491 | 4.6179 | 3.0946 | 2.5313 | 6.6017 | 1.7808 | 5.6597 | 5.9330 | 1.7800 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C4 | 108.908 | S1 | C2 | H6 | 109.714 | |
S1 | C2 | H7 | 109.714 | S1 | C3 | C5 | 108.908 | |
S1 | C3 | H8 | 109.714 | S1 | C3 | H9 | 109.714 | |
C2 | S1 | C3 | 105.617 | C2 | C4 | H10 | 109.373 | |
C2 | C4 | H12 | 109.817 | C2 | C4 | H13 | 109.817 | |
C3 | C5 | H11 | 109.373 | C3 | C5 | H14 | 109.817 | |
C3 | C5 | H15 | 109.817 | C4 | C2 | H6 | 109.568 | |
C4 | C2 | H7 | 109.568 | C5 | C3 | H8 | 109.568 | |
C5 | C3 | H9 | 109.568 | H6 | C2 | H7 | 109.355 | |
H8 | C3 | H9 | 109.355 | H10 | C4 | H12 | 109.519 | |
H10 | C4 | H13 | 109.519 | H11 | C5 | H14 | 109.519 | |
H11 | C5 | H15 | 109.519 | H12 | C4 | H13 | 108.780 | |
H14 | C5 | H15 | 108.780 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.075 | |||
2 | C | -0.401 | |||
3 | C | -0.401 | |||
4 | C | -0.466 | |||
5 | C | -0.466 | |||
6 | H | 0.168 | |||
7 | H | 0.168 | |||
8 | H | 0.168 | |||
9 | H | 0.168 | |||
10 | H | 0.156 | |||
11 | H | 0.156 | |||
12 | H | 0.168 | |||
13 | H | 0.168 | |||
14 | H | 0.168 | |||
15 | H | 0.168 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.685 | 1.685 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.278 | 0.000 | 0.000 |
y | 0.000 | 12.086 | 0.000 |
z | 0.000 | 0.000 | 8.247 |
<r2> | 228.061 |
---|---|
(<r2>)1/2 | 15.102 |