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 | -594.333787 |
Energy at 298.15K | |
HF Energy | -594.067276 |
Nuclear repulsion energy | 301.002309 |
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 | 3158 | 2996 | 69.86 | |||
2 | A | 3146 | 2985 | 16.86 | |||
3 | A | 3140 | 2979 | 5.41 | |||
4 | A | 3129 | 2968 | 19.92 | |||
5 | A | 3104 | 2945 | 37.59 | |||
6 | A | 3096 | 2937 | 31.46 | |||
7 | A | 3091 | 2933 | 27.32 | |||
8 | A | 3087 | 2929 | 8.10 | |||
9 | A | 3083 | 2925 | 9.38 | |||
10 | A | 2723 | 2584 | 23.32 | |||
11 | A | 1570 | 1489 | 0.35 | |||
12 | A | 1547 | 1468 | 4.83 | |||
13 | A | 1545 | 1465 | 1.95 | |||
14 | A | 1534 | 1456 | 0.39 | |||
15 | A | 1395 | 1323 | 5.01 | |||
16 | A | 1384 | 1313 | 0.61 | |||
17 | A | 1369 | 1299 | 0.35 | |||
18 | A | 1360 | 1290 | 2.07 | |||
19 | A | 1327 | 1259 | 0.70 | |||
20 | A | 1314 | 1247 | 18.38 | |||
21 | A | 1289 | 1223 | 1.57 | |||
22 | A | 1261 | 1197 | 6.49 | |||
23 | A | 1229 | 1166 | 0.70 | |||
24 | A | 1202 | 1140 | 5.00 | |||
25 | A | 1138 | 1080 | 0.75 | |||
26 | A | 1077 | 1021 | 1.23 | |||
27 | A | 1012 | 960 | 0.35 | |||
28 | A | 1000 | 949 | 0.78 | |||
29 | A | 979 | 929 | 1.39 | |||
30 | A | 953 | 904 | 1.37 | |||
31 | A | 909 | 862 | 1.56 | |||
32 | A | 890 | 844 | 4.69 | |||
33 | A | 839 | 796 | 4.44 | |||
34 | A | 831 | 788 | 2.52 | |||
35 | A | 761 | 722 | 1.88 | |||
36 | A | 633 | 600 | 0.53 | |||
37 | A | 469 | 445 | 0.37 | |||
38 | A | 373 | 354 | 1.39 | |||
39 | A | 253 | 240 | 4.47 | |||
40 | A | 207 | 196 | 19.38 | |||
41 | A | 167 | 158 | 0.72 | |||
42 | A | 41 | 39 | 0.04 |
A | B | C |
---|---|---|
0.21063 | 0.06086 | 0.05047 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.580 | 1.217 | -0.712 |
H2 | -2.249 | 1.131 | 1.011 |
C3 | -1.910 | 0.779 | 0.032 |
H4 | -2.477 | -1.160 | -0.862 |
H5 | -2.378 | -1.185 | 0.890 |
C6 | -1.910 | -0.776 | -0.010 |
H7 | -0.146 | -1.401 | -1.138 |
H8 | -0.200 | -2.101 | 0.482 |
C9 | -0.425 | -1.202 | -0.097 |
H10 | -0.193 | 2.158 | 0.252 |
H11 | -0.222 | 1.260 | -1.270 |
C12 | -0.445 | 1.194 | -0.200 |
H13 | 0.292 | 0.069 | 1.492 |
C14 | 0.346 | 0.028 | 0.400 |
H15 | 2.490 | 1.090 | 0.468 |
S16 | 2.108 | -0.076 | -0.085 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | S16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7570 | 1.0931 | 2.3844 | 2.8948 | 2.2174 | 3.6006 | 4.2548 | 3.2979 | 2.7412 | 2.4233 | 2.1964 | 3.7989 | 3.3491 | 5.2078 | 4.9037 | H2 | 1.7570 | 1.0942 | 2.9683 | 2.3230 | 2.1901 | 3.9311 | 3.8633 | 3.1621 | 2.4203 | 3.0539 | 2.1739 | 2.7962 | 2.8857 | 4.7705 | 4.6520 | C3 | 1.0931 | 1.0942 | 2.2097 | 2.1942 | 1.5564 | 3.0390 | 3.3799 | 2.4795 | 2.2131 | 2.1848 | 1.5405 | 2.7365 | 2.4065 | 4.4329 | 4.1097 | H4 | 2.3844 | 2.9683 | 2.2097 | 1.7549 | 1.0929 | 2.3599 | 2.8069 | 2.1906 | 4.1798 | 3.3324 | 3.1801 | 3.8374 | 3.3130 | 5.6133 | 4.7750 | H5 | 2.8948 | 2.3230 | 2.1942 | 1.7549 | 1.0934 | 3.0231 | 2.3977 | 2.1882 | 4.0445 | 3.9097 | 3.2535 | 3.0110 | 3.0220 | 5.3900 | 4.7222 | C6 | 2.2174 | 2.1901 | 1.5564 | 1.0929 | 1.0934 | 2.1852 | 2.2187 | 1.5476 | 3.4103 | 2.9293 | 2.4632 | 2.7973 | 2.4305 | 4.8039 | 4.0794 | H7 | 3.6006 | 3.9311 | 3.0390 | 2.3599 | 3.0231 | 2.1852 | 1.7652 | 1.0956 | 3.8216 | 2.6650 | 2.7758 | 3.0450 | 2.1560 | 3.9667 | 2.8184 | H8 | 4.2548 | 3.8633 | 3.3799 | 2.8069 | 2.3977 | 2.2187 | 1.7652 | 1.0928 | 4.2653 | 3.7895 | 3.3736 | 2.4437 | 2.1991 | 4.1733 | 3.1214 | C9 | 3.2979 | 3.1621 | 2.4795 | 2.1906 | 2.1882 | 1.5476 | 1.0956 | 1.0928 | 3.3863 | 2.7339 | 2.3983 | 2.1580 | 1.5343 | 3.7511 | 2.7716 | H10 | 2.7412 | 2.4203 | 2.2131 | 4.1798 | 4.0445 | 3.4103 | 3.8216 | 4.2653 | 3.3863 | 1.7680 | 1.0941 | 2.4776 | 2.2026 | 2.8964 | 3.2252 | H11 | 2.4233 | 3.0539 | 2.1848 | 3.3324 | 3.9097 | 2.9293 | 2.6650 | 3.7895 | 2.7339 | 1.7680 | 1.0950 | 3.0517 | 2.1512 | 3.2263 | 2.9359 | C12 | 2.1964 | 2.1739 | 1.5405 | 3.1801 | 3.2535 | 2.4632 | 2.7758 | 3.3736 | 2.3983 | 1.0941 | 1.0950 | 2.1616 | 1.5314 | 3.0119 | 2.8536 | H13 | 3.7989 | 2.7962 | 2.7365 | 3.8374 | 3.0110 | 2.7973 | 3.0450 | 2.4437 | 2.1580 | 2.4776 | 3.0517 | 2.1616 | 1.0950 | 2.6309 | 2.4093 | C14 | 3.3491 | 2.8857 | 2.4065 | 3.3130 | 3.0220 | 2.4305 | 2.1560 | 2.1991 | 1.5343 | 2.2026 | 2.1512 | 1.5314 | 1.0950 | 2.3936 | 1.8298 | H15 | 5.2078 | 4.7705 | 4.4329 | 5.6133 | 5.3900 | 4.8039 | 3.9667 | 4.1733 | 3.7511 | 2.8964 | 3.2263 | 3.0119 | 2.6309 | 2.3936 | 1.3463 | S16 | 4.9037 | 4.6520 | 4.1097 | 4.7750 | 4.7222 | 4.0794 | 2.8184 | 3.1214 | 2.7716 | 3.2252 | 2.9359 | 2.8536 | 2.4093 | 1.8298 | 1.3463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.890 | H1 | C3 | C6 | 112.456 | |
H1 | C3 | C12 | 111.903 | H2 | C3 | C6 | 110.207 | |
H2 | C3 | C12 | 110.042 | C3 | C6 | H4 | 111.847 | |
C3 | C6 | H5 | 110.581 | C3 | C6 | C9 | 106.032 | |
C3 | C12 | H10 | 113.192 | C3 | C12 | H11 | 110.859 | |
C3 | C12 | C14 | 103.148 | H4 | C6 | H5 | 106.778 | |
H4 | C6 | C9 | 110.943 | H5 | C6 | C9 | 110.724 | |
C6 | C3 | C12 | 105.381 | C6 | C9 | H7 | 110.359 | |
C6 | C9 | H8 | 113.217 | C6 | C9 | C14 | 104.118 | |
H7 | C9 | H8 | 107.530 | H7 | C9 | C14 | 108.987 | |
H8 | C9 | C14 | 112.584 | C9 | C14 | C12 | 102.947 | |
C9 | C14 | H13 | 109.182 | C9 | C14 | S16 | 110.639 | |
H10 | C12 | H11 | 107.735 | H10 | C12 | C14 | 112.997 | |
H11 | C12 | C14 | 108.848 | C12 | C14 | H13 | 109.665 | |
C12 | C14 | S16 | 115.916 | H13 | C14 | S16 | 108.287 | |
C14 | S16 | H15 | 96.624 |