Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -595.644532 |
Energy at 298.15K | -595.634794 |
HF Energy | -595.977136 |
Nuclear repulsion energy | 304.527055 |
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 | 3120 | 3011 | 15.91 | |||
2 | A | 3113 | 3004 | 27.99 | |||
3 | A | 3104 | 2995 | 44.52 | |||
4 | A | 3100 | 2992 | 48.20 | |||
5 | A | 3095 | 2987 | 14.28 | |||
6 | A | 3053 | 2946 | 28.15 | |||
7 | A | 3049 | 2942 | 10.67 | |||
8 | A | 3034 | 2928 | 25.66 | |||
9 | A | 3030 | 2924 | 26.24 | |||
10 | A | 3016 | 2910 | 21.23 | |||
11 | A | 3007 | 2902 | 2.44 | |||
12 | A | 2686 | 2592 | 6.77 | |||
13 | A | 1509 | 1456 | 5.52 | |||
14 | A | 1501 | 1449 | 7.15 | |||
15 | A | 1500 | 1448 | 1.92 | |||
16 | A | 1498 | 1446 | 2.56 | |||
17 | A | 1485 | 1433 | 1.43 | |||
18 | A | 1477 | 1425 | 4.91 | |||
19 | A | 1416 | 1367 | 5.14 | |||
20 | A | 1415 | 1365 | 2.18 | |||
21 | A | 1388 | 1339 | 4.32 | |||
22 | A | 1373 | 1325 | 1.29 | |||
23 | A | 1331 | 1284 | 2.72 | |||
24 | A | 1307 | 1261 | 10.47 | |||
25 | A | 1271 | 1226 | 11.13 | |||
26 | A | 1229 | 1186 | 7.02 | |||
27 | A | 1179 | 1137 | 0.65 | |||
28 | A | 1145 | 1105 | 3.44 | |||
29 | A | 1081 | 1043 | 0.85 | |||
30 | A | 1037 | 1001 | 0.62 | |||
31 | A | 1029 | 993 | 1.98 | |||
32 | A | 981 | 947 | 4.62 | |||
33 | A | 941 | 908 | 0.47 | |||
34 | A | 894 | 863 | 2.74 | |||
35 | A | 869 | 839 | 0.74 | |||
36 | A | 800 | 772 | 0.76 | |||
37 | A | 777 | 750 | 7.63 | |||
38 | A | 716 | 691 | 1.40 | |||
39 | A | 454 | 438 | 0.12 | |||
40 | A | 395 | 381 | 0.09 | |||
41 | A | 377 | 364 | 0.88 | |||
42 | A | 252 | 244 | 0.04 | |||
43 | A | 239 | 230 | 0.51 | |||
44 | A | 206 | 199 | 0.25 | |||
45 | A | 198 | 191 | 1.45 | |||
46 | A | 168 | 162 | 14.35 | |||
47 | A | 96 | 93 | 0.23 | |||
48 | A | 66 | 63 | 5.65 |
A | B | C |
---|---|---|
0.14721 | 0.04974 | 0.03982 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.030 | 1.915 | -0.004 |
H2 | -0.991 | 2.114 | -0.339 |
H3 | 0.086 | 2.171 | 1.061 |
H4 | 0.699 | 2.592 | -0.545 |
S5 | -2.221 | -0.408 | -0.171 |
H6 | -2.704 | -1.491 | 0.465 |
C7 | -0.502 | -0.523 | 0.490 |
H8 | -0.519 | -0.302 | 1.562 |
H9 | -0.167 | -1.552 | 0.352 |
C10 | 0.437 | 0.453 | -0.235 |
H11 | 0.371 | 0.241 | -1.312 |
C12 | 2.511 | -1.115 | -0.214 |
H13 | 3.571 | -1.158 | 0.053 |
H14 | 2.020 | -1.963 | 0.273 |
H15 | 2.436 | -1.266 | -1.297 |
C16 | 1.901 | 0.229 | 0.199 |
H17 | 2.504 | 1.037 | -0.234 |
H18 | 1.976 | 0.352 | 1.288 |
C1 | H2 | H3 | H4 | S5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | H15 | C16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0935 | 1.0966 | 1.0946 | 3.2396 | 4.3932 | 2.5440 | 2.7689 | 3.4906 | 1.5351 | 2.1512 | 3.9209 | 4.6883 | 4.3670 | 4.1921 | 2.5264 | 2.6349 | 2.8106 | H2 | 1.0935 | 1.7672 | 1.7683 | 2.8117 | 4.0721 | 2.8078 | 3.1103 | 3.8210 | 2.1937 | 2.5121 | 4.7650 | 5.6280 | 5.1054 | 4.9078 | 3.4942 | 3.6591 | 3.8158 | H3 | 1.0966 | 1.7672 | 1.7699 | 3.6735 | 4.6426 | 2.8160 | 2.5944 | 3.7981 | 2.1806 | 3.0715 | 4.2778 | 4.9234 | 4.6312 | 4.7845 | 2.7944 | 2.9682 | 2.6333 | H4 | 1.0946 | 1.7683 | 1.7699 | 4.2034 | 5.4105 | 3.4954 | 3.7810 | 4.3272 | 2.1771 | 2.4943 | 4.1387 | 4.7609 | 4.8123 | 4.2967 | 2.7534 | 2.4027 | 3.1642 | S5 | 3.2396 | 2.8117 | 3.6735 | 4.2034 | 1.3455 | 1.8456 | 2.4318 | 2.4092 | 2.7953 | 2.9052 | 4.7846 | 5.8448 | 4.5390 | 4.8674 | 4.1880 | 4.9419 | 4.5083 | H6 | 4.3932 | 4.0721 | 4.6426 | 5.4105 | 1.3455 | 2.4057 | 2.7194 | 2.5408 | 3.7600 | 3.9509 | 5.2722 | 6.2973 | 4.7514 | 5.4380 | 4.9235 | 5.8315 | 5.0969 | C7 | 2.5440 | 2.8078 | 2.8160 | 3.4954 | 1.8456 | 2.4057 | 1.0946 | 1.0908 | 1.5365 | 2.1427 | 3.1500 | 4.1452 | 2.9121 | 3.5180 | 2.5351 | 3.4635 | 2.7464 | H8 | 2.7689 | 3.1103 | 2.5944 | 3.7810 | 2.4318 | 2.7194 | 1.0946 | 1.7749 | 2.1709 | 3.0565 | 3.6047 | 4.4423 | 3.2963 | 4.2229 | 2.8278 | 3.7625 | 2.5933 | H9 | 3.4906 | 3.8210 | 3.7981 | 4.3272 | 2.4092 | 2.5408 | 1.0908 | 1.7749 | 2.1745 | 2.5042 | 2.7712 | 3.7700 | 2.2262 | 3.0942 | 2.7334 | 3.7654 | 3.0148 | C10 | 1.5351 | 2.1937 | 2.1806 | 2.1771 | 2.7953 | 3.7600 | 1.5365 | 2.1709 | 2.1745 | 1.0990 | 2.5993 | 3.5351 | 2.9323 | 2.8417 | 1.5433 | 2.1478 | 2.1676 | H11 | 2.1512 | 2.5121 | 3.0715 | 2.4943 | 2.9052 | 3.9509 | 2.1427 | 3.0565 | 2.5042 | 1.0990 | 2.7605 | 3.7497 | 3.1760 | 2.5562 | 2.1503 | 2.5190 | 3.0574 | C12 | 3.9209 | 4.7650 | 4.2778 | 4.1387 | 4.7846 | 5.2722 | 3.1500 | 3.6047 | 2.7712 | 2.5993 | 2.7605 | 1.0944 | 1.0944 | 1.0958 | 1.5323 | 2.1517 | 2.1664 | H13 | 4.6883 | 5.6280 | 4.9234 | 4.7609 | 5.8448 | 6.2973 | 4.1452 | 4.4423 | 3.7700 | 3.5351 | 3.7497 | 1.0944 | 1.7611 | 1.7676 | 2.1754 | 2.4572 | 2.5192 | H14 | 4.3670 | 5.1054 | 4.6312 | 4.8123 | 4.5390 | 4.7514 | 2.9121 | 3.2963 | 2.2262 | 2.9323 | 3.1760 | 1.0944 | 1.7611 | 1.7676 | 2.1964 | 3.0806 | 2.5274 | H15 | 4.1921 | 4.9078 | 4.7845 | 4.2967 | 4.8674 | 5.4380 | 3.5180 | 4.2229 | 3.0942 | 2.8417 | 2.5562 | 1.0958 | 1.7676 | 1.7676 | 2.1813 | 2.5370 | 3.0840 | C16 | 2.5264 | 3.4942 | 2.7944 | 2.7534 | 4.1880 | 4.9235 | 2.5351 | 2.8278 | 2.7334 | 1.5433 | 2.1503 | 1.5323 | 2.1754 | 2.1964 | 2.1813 | 1.0970 | 1.0988 | H17 | 2.6349 | 3.6591 | 2.9682 | 2.4027 | 4.9419 | 5.8315 | 3.4635 | 3.7625 | 3.7654 | 2.1478 | 2.5190 | 2.1517 | 2.4572 | 3.0806 | 2.5370 | 1.0970 | 1.7513 | H18 | 2.8106 | 3.8158 | 2.6333 | 3.1642 | 4.5083 | 5.0969 | 2.7464 | 2.5933 | 3.0148 | 2.1676 | 3.0574 | 2.1664 | 2.5192 | 2.5274 | 3.0840 | 1.0988 | 1.7513 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C10 | C7 | 111.816 | C1 | C10 | H11 | 108.363 | |
C1 | C10 | C16 | 110.355 | H2 | C1 | H3 | 107.656 | |
H2 | C1 | H4 | 107.837 | H2 | C1 | C10 | 112.018 | |
H3 | C1 | H4 | 107.789 | H3 | C1 | C10 | 110.772 | |
H4 | C1 | C10 | 110.602 | S5 | C7 | H8 | 109.075 | |
S5 | C7 | H9 | 107.718 | S5 | C7 | C10 | 111.119 | |
H6 | S5 | C7 | 96.557 | C7 | C10 | H11 | 107.649 | |
C7 | C10 | C16 | 110.696 | H8 | C7 | H9 | 108.582 | |
H8 | C7 | C10 | 109.867 | H9 | C7 | C10 | 110.411 | |
C10 | C16 | C12 | 115.370 | C10 | C16 | H17 | 107.682 | |
C10 | C16 | H18 | 109.071 | H11 | C10 | C16 | 107.811 | |
C12 | C16 | H17 | 108.681 | C12 | C16 | H18 | 109.685 | |
H13 | C12 | H14 | 107.190 | H13 | C12 | H15 | 107.637 | |
H13 | C12 | C16 | 110.624 | H14 | C12 | H15 | 107.690 | |
H14 | C12 | C16 | 112.407 | H15 | C12 | C16 | 111.081 | |
H17 | C16 | H18 | 105.919 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.401 | |||
2 | H | 0.138 | |||
3 | H | 0.114 | |||
4 | H | 0.112 | |||
5 | S | -0.283 | |||
6 | H | 0.150 | |||
7 | C | -0.191 | |||
8 | H | 0.123 | |||
9 | H | 0.128 | |||
10 | C | 0.041 | |||
11 | H | 0.089 | |||
12 | C | -0.392 | |||
13 | H | 0.115 | |||
14 | H | 0.117 | |||
15 | H | 0.118 | |||
16 | C | -0.170 | |||
17 | H | 0.098 | |||
18 | H | 0.094 |
x | y | z | Total | |
---|---|---|---|---|
1.467 | -0.557 | 0.808 | 1.765 | |
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> | 289.346 |
---|---|
(<r2>)1/2 | 17.010 |