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 | -592.752047 |
Energy at 298.15K | -592.762504 |
HF Energy | -592.752047 |
Nuclear repulsion energy | 286.927343 |
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 | 3373 | 3057 | 18.09 | |||
2 | A | 3297 | 2989 | 6.67 | |||
3 | A | 3276 | 2969 | 20.08 | |||
4 | A | 3240 | 2937 | 48.49 | |||
5 | A | 3227 | 2925 | 42.32 | |||
6 | A | 3212 | 2911 | 1.78 | |||
7 | A | 3195 | 2896 | 17.28 | |||
8 | A | 3178 | 2881 | 32.85 | |||
9 | A | 3166 | 2870 | 34.50 | |||
10 | A | 3164 | 2867 | 26.81 | |||
11 | A | 1846 | 1673 | 27.59 | |||
12 | A | 1620 | 1468 | 1.86 | |||
13 | A | 1612 | 1461 | 2.42 | |||
14 | A | 1610 | 1459 | 7.50 | |||
15 | A | 1595 | 1445 | 8.83 | |||
16 | A | 1574 | 1427 | 6.82 | |||
17 | A | 1537 | 1393 | 1.37 | |||
18 | A | 1451 | 1315 | 3.42 | |||
19 | A | 1436 | 1301 | 5.24 | |||
20 | A | 1410 | 1278 | 44.30 | |||
21 | A | 1374 | 1246 | 0.03 | |||
22 | A | 1295 | 1174 | 2.53 | |||
23 | A | 1176 | 1066 | 3.68 | |||
24 | A | 1149 | 1042 | 1.15 | |||
25 | A | 1136 | 1030 | 0.06 | |||
26 | A | 1127 | 1022 | 7.20 | |||
27 | A | 1075 | 975 | 57.01 | |||
28 | A | 1054 | 956 | 3.20 | |||
29 | A | 1000 | 906 | 1.11 | |||
30 | A | 994 | 901 | 3.04 | |||
31 | A | 848 | 769 | 2.31 | |||
32 | A | 819 | 742 | 1.17 | |||
33 | A | 753 | 682 | 2.09 | |||
34 | A | 606 | 550 | 12.74 | |||
35 | A | 543 | 492 | 0.72 | |||
36 | A | 359 | 325 | 0.50 | |||
37 | A | 261 | 236 | 0.20 | |||
38 | A | 256 | 232 | 0.14 | |||
39 | A | 152 | 138 | 0.55 | |||
40 | A | 134 | 121 | 0.24 | |||
41 | A | 76 | 69 | 0.17 | |||
42 | A | 41 | 37 | 2.04 |
A | B | C |
---|---|---|
0.33515 | 0.04218 | 0.03825 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.885 | -0.973 | 0.000 |
H2 | -2.185 | -1.641 | 0.000 |
C3 | -2.829 | -0.785 | 0.000 |
H4 | -3.085 | 1.250 | -0.000 |
C5 | -2.373 | 0.444 | -0.000 |
H6 | -0.770 | 1.519 | -0.870 |
H7 | -0.770 | 1.519 | 0.870 |
C8 | -0.940 | 0.897 | -0.000 |
S9 | 0.294 | -0.430 | -0.000 |
H10 | 1.818 | 1.190 | -0.875 |
H11 | 1.818 | 1.190 | 0.875 |
C12 | 1.816 | 0.554 | 0.000 |
H13 | 3.948 | 0.243 | 0.000 |
H14 | 3.057 | -0.985 | 0.876 |
H15 | 3.057 | -0.985 | -0.876 |
C16 | 3.042 | -0.350 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8268 | 1.0723 | 2.3623 | 2.0718 | 4.0832 | 4.0832 | 3.4881 | 4.2138 | 6.1615 | 6.1615 | 5.9020 | 7.9271 | 6.9976 | 6.9976 | 6.9549 | H2 | 1.8268 | 1.0714 | 3.0280 | 2.0928 | 3.5699 | 3.5699 | 2.8260 | 2.7582 | 4.9797 | 4.9797 | 4.5632 | 6.4159 | 5.3551 | 5.3552 | 5.3836 | C3 | 1.0723 | 1.0714 | 2.0511 | 1.3105 | 3.2106 | 3.2106 | 2.5290 | 3.1430 | 5.1245 | 5.1245 | 4.8345 | 6.8551 | 5.9549 | 5.9550 | 5.8872 | H4 | 2.3623 | 3.0280 | 2.0511 | 1.0763 | 2.4887 | 2.4887 | 2.1745 | 3.7740 | 4.9812 | 4.9813 | 4.9509 | 7.1055 | 6.5955 | 6.5955 | 6.3330 | C5 | 2.0718 | 2.0928 | 1.3105 | 1.0763 | 2.1178 | 2.1178 | 1.5028 | 2.8062 | 4.3457 | 4.3457 | 4.1906 | 6.3244 | 5.6832 | 5.6832 | 5.4728 | H6 | 4.0832 | 3.5699 | 3.2106 | 2.4887 | 2.1178 | 1.7406 | 1.0836 | 2.3849 | 2.6083 | 3.1384 | 2.8940 | 4.9642 | 4.8957 | 4.5735 | 4.3335 | H7 | 4.0832 | 3.5699 | 3.2106 | 2.4887 | 2.1178 | 1.7406 | 1.0836 | 2.3849 | 3.1384 | 2.6083 | 2.8940 | 4.9642 | 4.5735 | 4.8957 | 4.3334 | C8 | 3.4881 | 2.8260 | 2.5290 | 2.1745 | 1.5028 | 1.0836 | 1.0836 | 1.8117 | 2.9082 | 2.9082 | 2.7774 | 4.9318 | 4.5043 | 4.5043 | 4.1725 | S9 | 4.2138 | 2.7582 | 3.1430 | 3.7740 | 2.8062 | 2.3849 | 2.3849 | 1.8117 | 2.3902 | 2.3902 | 1.8128 | 3.7162 | 2.9520 | 2.9520 | 2.7494 | H10 | 6.1615 | 4.9797 | 5.1245 | 4.9812 | 4.3457 | 2.6083 | 3.1384 | 2.9082 | 2.3902 | 1.7503 | 1.0817 | 2.4900 | 3.0552 | 2.5033 | 2.1530 | H11 | 6.1615 | 4.9797 | 5.1245 | 4.9813 | 4.3457 | 3.1384 | 2.6083 | 2.9082 | 2.3902 | 1.7503 | 1.0817 | 2.4900 | 2.5033 | 3.0552 | 2.1530 | C12 | 5.9020 | 4.5632 | 4.8345 | 4.9509 | 4.1906 | 2.8940 | 2.8940 | 2.7774 | 1.8128 | 1.0817 | 1.0817 | 2.1546 | 2.1627 | 2.1627 | 1.5230 | H13 | 7.9271 | 6.4159 | 6.8551 | 7.1055 | 6.3244 | 4.9642 | 4.9642 | 4.9318 | 3.7162 | 2.4900 | 2.4900 | 2.1546 | 1.7524 | 1.7524 | 1.0834 | H14 | 6.9976 | 5.3551 | 5.9549 | 6.5955 | 5.6832 | 4.8957 | 4.5735 | 4.5043 | 2.9520 | 3.0552 | 2.5033 | 2.1627 | 1.7524 | 1.7527 | 1.0823 | H15 | 6.9976 | 5.3552 | 5.9550 | 6.5955 | 5.6832 | 4.5735 | 4.8957 | 4.5043 | 2.9520 | 2.5033 | 3.0552 | 2.1627 | 1.7524 | 1.7527 | 1.0823 | C16 | 6.9549 | 5.3836 | 5.8872 | 6.3330 | 5.4728 | 4.3335 | 4.3334 | 4.1725 | 2.7494 | 2.1530 | 2.1530 | 1.5230 | 1.0834 | 1.0823 | 1.0823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.898 | H1 | C3 | C5 | 120.463 | |
H2 | C3 | C5 | 122.639 | C3 | C5 | H4 | 118.165 | |
C3 | C5 | C8 | 127.913 | H4 | C5 | C8 | 113.922 | |
C5 | C8 | H6 | 108.854 | C5 | C8 | H7 | 108.854 | |
C5 | C8 | S9 | 115.383 | H6 | C8 | H7 | 106.865 | |
H6 | C8 | S9 | 108.280 | H7 | C8 | S9 | 108.280 | |
C8 | S9 | C12 | 100.043 | S9 | C12 | H10 | 108.686 | |
S9 | C12 | H11 | 108.686 | S9 | C12 | C16 | 110.714 | |
H10 | C12 | H11 | 107.997 | H10 | C12 | C16 | 110.343 | |
H11 | C12 | C16 | 110.343 | C12 | C16 | H13 | 110.373 | |
C12 | C16 | H14 | 111.086 | C12 | C16 | H15 | 111.087 | |
H13 | C16 | H14 | 108.023 | H13 | C16 | H15 | 108.023 | |
H14 | C16 | H15 | 108.130 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.071 | |||
2 | H | 0.064 | |||
3 | C | -0.147 | |||
4 | H | 0.069 | |||
5 | C | -0.151 | |||
6 | H | 0.060 | |||
7 | H | 0.060 | |||
8 | C | 0.012 | |||
9 | S | -0.084 | |||
10 | H | 0.053 | |||
11 | H | 0.053 | |||
12 | C | -0.071 | |||
13 | H | 0.058 | |||
14 | H | 0.066 | |||
15 | H | 0.066 | |||
16 | C | -0.178 |
x | y | z | Total | |
---|---|---|---|---|
0.551 | 1.803 | 0.000 | 1.886 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.518 | 0.637 | 0.000 |
y | 0.637 | 11.467 | 0.000 |
z | 0.000 | 0.000 | 8.400 |
<r2> | 295.585 |
---|---|
(<r2>)1/2 | 17.193 |