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 | -590.170063 |
Energy at 298.15K | -590.181909 |
HF Energy | -589.655407 |
Nuclear repulsion energy | 304.863467 |
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 | 3207 | 3061 | 9.81 | |||
2 | A | 3171 | 3026 | 27.44 | |||
3 | A | 3153 | 3010 | 25.72 | |||
4 | A | 3149 | 3006 | 16.85 | |||
5 | A | 3144 | 3001 | 6.77 | |||
6 | A | 3137 | 2994 | 10.41 | |||
7 | A | 3127 | 2985 | 2.84 | |||
8 | A | 3095 | 2955 | 15.72 | |||
9 | A | 3084 | 2944 | 19.04 | |||
10 | A | 3078 | 2938 | 14.90 | |||
11 | A | 1598 | 1525 | 8.01 | |||
12 | A | 1590 | 1518 | 4.77 | |||
13 | A | 1582 | 1510 | 0.34 | |||
14 | A | 1575 | 1503 | 7.67 | |||
15 | A | 1568 | 1496 | 2.85 | |||
16 | A | 1495 | 1427 | 5.67 | |||
17 | A | 1426 | 1361 | 1.46 | |||
18 | A | 1417 | 1353 | 0.80 | |||
19 | A | 1386 | 1323 | 0.74 | |||
20 | A | 1347 | 1286 | 13.92 | |||
21 | A | 1339 | 1279 | 17.87 | |||
22 | A | 1282 | 1223 | 4.46 | |||
23 | A | 1240 | 1184 | 7.59 | |||
24 | A | 1180 | 1127 | 0.43 | |||
25 | A | 1131 | 1079 | 0.57 | |||
26 | A | 1120 | 1069 | 1.21 | |||
27 | A | 1066 | 1017 | 5.59 | |||
28 | A | 1028 | 981 | 1.80 | |||
29 | A | 1016 | 970 | 2.25 | |||
30 | A | 976 | 932 | 4.58 | |||
31 | A | 898 | 857 | 0.93 | |||
32 | A | 882 | 842 | 2.27 | |||
33 | A | 852 | 813 | 2.25 | |||
34 | A | 646 | 617 | 2.58 | |||
35 | A | 605 | 578 | 2.51 | |||
36 | A | 535 | 510 | 0.86 | |||
37 | A | 455 | 434 | 0.06 | |||
38 | A | 411 | 392 | 0.61 | |||
39 | A | 293 | 280 | 1.19 | |||
40 | A | 266 | 254 | 0.13 | |||
41 | A | 250 | 239 | 0.22 | |||
42 | A | 85 | 81 | 1.52 |
A | B | C |
---|---|---|
0.13240 | 0.09013 | 0.05892 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.294 | 0.144 | 0.231 |
H2 | -2.190 | 0.022 | 1.313 |
H3 | -2.871 | 1.055 | 0.025 |
H4 | -2.849 | -0.713 | -0.164 |
S5 | 0.119 | -1.350 | -0.077 |
C6 | 1.712 | -0.342 | 0.310 |
H7 | 2.548 | -0.817 | -0.205 |
H8 | 1.869 | -0.360 | 1.389 |
C9 | -0.905 | 0.250 | -0.418 |
H10 | -0.989 | 0.342 | -1.504 |
C11 | 1.435 | 1.094 | -0.192 |
H12 | 1.580 | 1.140 | -1.278 |
H13 | 2.116 | 1.807 | 0.286 |
C14 | -0.045 | 1.405 | 0.141 |
H15 | -0.367 | 2.360 | -0.293 |
H16 | -0.171 | 1.449 | 1.230 |
C1 | H2 | H3 | H4 | S5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0945 | 1.0972 | 1.0949 | 2.8545 | 4.0367 | 4.9563 | 4.3505 | 1.5371 | 2.1798 | 3.8718 | 4.2749 | 4.7139 | 2.5805 | 2.9828 | 2.6855 | H2 | 1.0945 | 1.7858 | 1.7772 | 3.0240 | 4.0457 | 5.0459 | 4.0774 | 2.1680 | 3.0792 | 4.0692 | 4.7090 | 4.7734 | 2.8091 | 3.3717 | 2.4742 | H3 | 1.0972 | 1.7858 | 1.7781 | 3.8377 | 4.7997 | 5.7380 | 5.1308 | 2.1703 | 2.5274 | 4.3118 | 4.6382 | 5.0501 | 2.8500 | 2.8413 | 2.9829 | H4 | 1.0949 | 1.7772 | 1.7781 | 3.0366 | 4.6011 | 5.3989 | 4.9797 | 2.1847 | 2.5236 | 4.6502 | 4.9284 | 5.5867 | 3.5279 | 3.9523 | 3.7142 | S5 | 2.8545 | 3.0240 | 3.8377 | 3.0366 | 1.9247 | 2.4908 | 2.4882 | 1.9289 | 2.4746 | 2.7782 | 3.1262 | 3.7535 | 2.7683 | 3.7472 | 3.1026 | C6 | 4.0367 | 4.0457 | 4.7997 | 4.6011 | 1.9247 | 1.0906 | 1.0909 | 2.7798 | 3.3246 | 1.5463 | 2.1756 | 2.1873 | 2.4838 | 3.4622 | 2.7571 | H7 | 4.9563 | 5.0459 | 5.7380 | 5.3989 | 2.4908 | 1.0906 | 1.7920 | 3.6203 | 3.9425 | 2.2115 | 2.4327 | 2.7048 | 3.4325 | 4.3127 | 3.8194 | H8 | 4.3505 | 4.0774 | 5.1308 | 4.9797 | 2.4882 | 1.0909 | 1.7920 | 3.3657 | 4.1265 | 2.1917 | 3.0734 | 2.4449 | 2.8875 | 3.9022 | 2.7311 | C9 | 1.5371 | 2.1680 | 2.1703 | 2.1847 | 1.9289 | 2.7798 | 3.6203 | 3.3657 | 1.0933 | 2.4979 | 2.7757 | 3.4709 | 1.5448 | 2.1810 | 2.1662 | H10 | 2.1798 | 3.0792 | 2.5274 | 2.5236 | 2.4746 | 3.3246 | 3.9425 | 4.1265 | 1.0933 | 2.8570 | 2.6992 | 3.8720 | 2.1738 | 2.4339 | 3.0609 | C11 | 3.8718 | 4.0692 | 4.3118 | 4.6502 | 2.7782 | 1.5463 | 2.2115 | 2.1917 | 2.4979 | 2.8570 | 1.0961 | 1.0961 | 1.5487 | 2.2047 | 2.1744 | H12 | 4.2749 | 4.7090 | 4.6382 | 4.9284 | 3.1262 | 2.1756 | 2.4327 | 3.0734 | 2.7757 | 2.6992 | 1.0961 | 1.7831 | 2.1729 | 2.4997 | 3.0739 | H13 | 4.7139 | 4.7734 | 5.0501 | 5.5867 | 3.7535 | 2.1873 | 2.7048 | 2.4449 | 3.4709 | 3.8720 | 1.0961 | 1.7831 | 2.2028 | 2.6089 | 2.4996 | C14 | 2.5805 | 2.8091 | 2.8500 | 3.5279 | 2.7683 | 2.4838 | 3.4325 | 2.8875 | 1.5448 | 2.1738 | 1.5487 | 2.1729 | 2.2028 | 1.0967 | 1.0976 | H15 | 2.9828 | 3.3717 | 2.8413 | 3.9523 | 3.7472 | 3.4622 | 4.3127 | 3.9022 | 2.1810 | 2.4339 | 2.2047 | 2.4997 | 2.6089 | 1.0967 | 1.7852 | H16 | 2.6855 | 2.4742 | 2.9829 | 3.7142 | 3.1026 | 2.7571 | 3.8194 | 2.7311 | 2.1662 | 3.0609 | 2.1744 | 3.0739 | 2.4996 | 1.0976 | 1.7852 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | S5 | 110.376 | C1 | C9 | H10 | 110.806 | |
C1 | C9 | C14 | 113.715 | H2 | C1 | H3 | 109.135 | |
H2 | C1 | H4 | 108.532 | H2 | C1 | C9 | 109.802 | |
H3 | C1 | H4 | 108.413 | H3 | C1 | C9 | 109.823 | |
H4 | C1 | C9 | 111.092 | S5 | C6 | H7 | 108.189 | |
S5 | C6 | H8 | 107.988 | S5 | C6 | C11 | 105.822 | |
S5 | C9 | H10 | 106.636 | S5 | C9 | C14 | 105.138 | |
C6 | S5 | C9 | 92.335 | C6 | C11 | H12 | 109.668 | |
C6 | C11 | H13 | 110.594 | C6 | C11 | C14 | 106.746 | |
H7 | C6 | H8 | 110.462 | H7 | C6 | C11 | 112.867 | |
H8 | C6 | C11 | 111.246 | C9 | C14 | C11 | 107.698 | |
C9 | C14 | H15 | 110.160 | C9 | C14 | H16 | 108.954 | |
H10 | C9 | C14 | 109.795 | C11 | C14 | H15 | 111.770 | |
C11 | C14 | H16 | 109.324 | H12 | C11 | H13 | 108.861 | |
H12 | C11 | C14 | 109.290 | H13 | C11 | C14 | 111.650 | |
H15 | C14 | H16 | 108.889 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.514 | -0.515 | ||
2 | H | 0.197 | 0.130 | ||
3 | H | 0.186 | 0.117 | ||
4 | H | 0.196 | 0.179 | ||
5 | S | 0.213 | -0.342 | ||
6 | C | -0.573 | -0.002 | ||
7 | H | 0.222 | 0.094 | ||
8 | H | 0.217 | 0.086 | ||
9 | C | -0.437 | 0.245 | ||
10 | H | 0.221 | 0.041 | ||
11 | C | -0.378 | -0.325 | ||
12 | H | 0.202 | 0.119 | ||
13 | H | 0.202 | 0.114 | ||
14 | C | -0.352 | -0.088 | ||
15 | H | 0.200 | 0.060 | ||
16 | H | 0.198 | 0.086 |
x | y | z | Total | |
---|---|---|---|---|
0.346 | 2.335 | 0.053 | 2.361 | |
CHELPG | ||||
AIM | ||||
ESP | 0.355 | 2.321 | 0.034 | 2.348 |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.661 | -0.123 | 0.438 |
y | -0.123 | 9.710 | -0.043 |
z | 0.438 | -0.043 | 7.360 |
<r2> | 211.029 |
---|---|
(<r2>)1/2 | 14.527 |