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 | -593.515548 |
Energy at 298.15K | |
HF Energy | -592.700780 |
Nuclear repulsion energy | 286.446230 |
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 | 3285 | 3122 | 14.44 | |||
2 | A | 3193 | 3034 | 4.29 | |||
3 | A | 3181 | 3023 | 22.78 | |||
4 | A | 3175 | 3017 | 15.09 | |||
5 | A | 3172 | 3014 | 20.46 | |||
6 | A | 3139 | 2983 | 7.68 | |||
7 | A | 3108 | 2954 | 14.50 | |||
8 | A | 3084 | 2931 | 21.93 | |||
9 | A | 3082 | 2929 | 26.98 | |||
10 | A | 3060 | 2908 | 26.85 | |||
11 | A | 1707 | 1622 | 16.16 | |||
12 | A | 1543 | 1466 | 3.75 | |||
13 | A | 1532 | 1456 | 11.06 | |||
14 | A | 1525 | 1449 | 2.44 | |||
15 | A | 1504 | 1429 | 11.49 | |||
16 | A | 1473 | 1400 | 6.84 | |||
17 | A | 1451 | 1379 | 6.48 | |||
18 | A | 1372 | 1304 | 7.48 | |||
19 | A | 1343 | 1276 | 15.44 | |||
20 | A | 1329 | 1263 | 15.87 | |||
21 | A | 1301 | 1236 | 0.22 | |||
22 | A | 1213 | 1152 | 3.18 | |||
23 | A | 1111 | 1056 | 3.67 | |||
24 | A | 1093 | 1038 | 1.95 | |||
25 | A | 1092 | 1037 | 0.88 | |||
26 | A | 1027 | 976 | 3.80 | |||
27 | A | 1011 | 961 | 21.97 | |||
28 | A | 959 | 912 | 2.41 | |||
29 | A | 953 | 906 | 0.58 | |||
30 | A | 898 | 853 | 47.84 | |||
31 | A | 815 | 774 | 5.71 | |||
32 | A | 785 | 746 | 2.46 | |||
33 | A | 730 | 694 | 0.44 | |||
34 | A | 543 | 516 | 13.75 | |||
35 | A | 514 | 488 | 0.21 | |||
36 | A | 347 | 329 | 0.65 | |||
37 | A | 265 | 252 | 0.08 | |||
38 | A | 252 | 240 | 0.20 | |||
39 | A | 130 | 124 | 0.24 | |||
40 | A | 110 | 105 | 0.50 | |||
41 | A | 61 | 58 | 0.48 | |||
42 | A | 21i | 20i | 1.86 |
A | B | C |
---|---|---|
0.32616 | 0.04262 | 0.03851 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -3.849 | -1.011 | 0.000 |
H2 | -2.116 | -1.651 | 0.000 |
C3 | -2.786 | -0.798 | 0.000 |
H4 | -3.067 | 1.281 | -0.000 |
C5 | -2.343 | 0.465 | -0.000 |
H6 | -0.734 | 1.544 | -0.883 |
H7 | -0.734 | 1.544 | 0.883 |
C8 | -0.913 | 0.919 | -0.000 |
S9 | 0.279 | -0.450 | -0.000 |
H10 | 1.787 | 1.202 | -0.888 |
H11 | 1.787 | 1.202 | 0.888 |
C12 | 1.786 | 0.563 | 0.000 |
H13 | 3.920 | 0.251 | 0.000 |
H14 | 3.018 | -0.988 | 0.885 |
H15 | 3.018 | -0.988 | -0.885 |
C16 | 3.006 | -0.349 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | H7 | C8 | S9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.8479 | 1.0845 | 2.4215 | 2.1087 | 4.1243 | 4.1243 | 3.5135 | 4.1664 | 6.1200 | 6.1199 | 5.8512 | 7.8704 | 6.9241 | 6.9241 | 6.8866 | H2 | 1.8479 | 1.0849 | 3.0820 | 2.1280 | 3.5907 | 3.5907 | 2.8374 | 2.6792 | 4.9151 | 4.9150 | 4.4862 | 6.3275 | 5.2514 | 5.2515 | 5.2842 | C3 | 1.0845 | 1.0849 | 2.0973 | 1.3380 | 3.2360 | 3.2360 | 2.5405 | 3.0847 | 5.0695 | 5.0694 | 4.7703 | 6.7867 | 5.8741 | 5.8742 | 5.8088 | H4 | 2.4215 | 3.0820 | 2.0973 | 1.0904 | 2.5081 | 2.5082 | 2.1836 | 3.7669 | 4.9353 | 4.9353 | 4.9059 | 7.0617 | 6.5541 | 6.5541 | 6.2871 | C5 | 2.1087 | 2.1280 | 1.3380 | 1.0904 | 2.1290 | 2.1290 | 1.5003 | 2.7772 | 4.2886 | 4.2886 | 4.1306 | 6.2662 | 5.6247 | 5.6247 | 5.4102 | H6 | 4.1243 | 3.5907 | 3.2360 | 2.5081 | 2.1290 | 1.7667 | 1.0965 | 2.4041 | 2.5445 | 3.1005 | 2.8451 | 4.9099 | 4.8596 | 4.5264 | 4.2832 | H7 | 4.1243 | 3.5907 | 3.2360 | 2.5082 | 2.1290 | 1.7667 | 1.0965 | 2.4041 | 3.1004 | 2.5445 | 2.8450 | 4.9099 | 4.5264 | 4.8595 | 4.2831 | C8 | 3.5135 | 2.8374 | 2.5405 | 2.1836 | 1.5003 | 1.0965 | 1.0965 | 1.8154 | 2.8569 | 2.8569 | 2.7230 | 4.8788 | 4.4584 | 4.4584 | 4.1188 | S9 | 4.1664 | 2.6792 | 3.0847 | 3.7669 | 2.7772 | 2.4041 | 2.4041 | 1.8154 | 2.4061 | 2.4061 | 1.8157 | 3.7070 | 2.9283 | 2.9283 | 2.7282 | H10 | 6.1200 | 4.9151 | 5.0695 | 4.9353 | 4.2886 | 2.5445 | 3.1004 | 2.8569 | 2.4061 | 1.7763 | 1.0939 | 2.4978 | 3.0746 | 2.5118 | 2.1623 | H11 | 6.1199 | 4.9150 | 5.0694 | 4.9353 | 4.2886 | 3.1005 | 2.5445 | 2.8569 | 2.4061 | 1.7763 | 1.0939 | 2.4978 | 2.5118 | 3.0746 | 2.1623 | C12 | 5.8512 | 4.4862 | 4.7703 | 4.9059 | 4.1306 | 2.8451 | 2.8450 | 2.7230 | 1.8157 | 1.0939 | 1.0939 | 2.1559 | 2.1694 | 2.1694 | 1.5223 | H13 | 7.8704 | 6.3275 | 6.7867 | 7.0617 | 6.2662 | 4.9099 | 4.9099 | 4.8788 | 3.7070 | 2.4978 | 2.4978 | 2.1559 | 1.7692 | 1.7692 | 1.0928 | H14 | 6.9241 | 5.2514 | 5.8741 | 6.5541 | 5.6247 | 4.8596 | 4.5264 | 4.4584 | 2.9283 | 3.0746 | 2.5118 | 2.1694 | 1.7692 | 1.7699 | 1.0919 | H15 | 6.9241 | 5.2515 | 5.8742 | 6.5541 | 5.6247 | 4.5264 | 4.8595 | 4.4584 | 2.9283 | 2.5118 | 3.0746 | 2.1694 | 1.7692 | 1.7699 | 1.0919 | C16 | 6.8866 | 5.2842 | 5.8088 | 6.2871 | 5.4102 | 4.2832 | 4.2831 | 4.1188 | 2.7282 | 2.1623 | 2.1623 | 1.5223 | 1.0928 | 1.0919 | 1.0919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 116.810 | H1 | C3 | C5 | 120.664 | |
H2 | C3 | C5 | 122.526 | C3 | C5 | H4 | 119.103 | |
C3 | C5 | C8 | 126.948 | H4 | C5 | C8 | 113.949 | |
C5 | C8 | H6 | 109.159 | C5 | C8 | H7 | 109.159 | |
C5 | C8 | S9 | 113.435 | H6 | C8 | H7 | 107.345 | |
H6 | C8 | S9 | 108.782 | H7 | C8 | S9 | 108.782 | |
C8 | S9 | C12 | 97.165 | S9 | C12 | H10 | 109.044 | |
S9 | C12 | H11 | 109.044 | S9 | C12 | C16 | 109.320 | |
H10 | C12 | H11 | 108.570 | H10 | C12 | C16 | 110.416 | |
H11 | C12 | C16 | 110.416 | C12 | C16 | H13 | 109.964 | |
C12 | C16 | H14 | 111.096 | C12 | C16 | H15 | 111.096 | |
H13 | C16 | H14 | 108.149 | H13 | C16 | H15 | 108.149 | |
H14 | C16 | H15 | 108.284 |
Electronic state