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 | -156.818966 |
Energy at 298.15K | -156.826958 |
HF Energy | -156.126486 |
Nuclear repulsion energy | 117.093016 |
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 | 3274 | 3102 | 13.64 | |||
2 | A | 3192 | 3024 | 3.61 | |||
3 | A | 3179 | 3011 | 21.73 | |||
4 | A | 3165 | 2999 | 27.15 | |||
5 | A | 3159 | 2993 | 26.23 | |||
6 | A | 3120 | 2956 | 7.68 | |||
7 | A | 3082 | 2920 | 21.36 | |||
8 | A | 3073 | 2911 | 23.19 | |||
9 | A | 1732 | 1641 | 5.88 | |||
10 | A | 1539 | 1458 | 3.78 | |||
11 | A | 1530 | 1450 | 4.61 | |||
12 | A | 1517 | 1437 | 2.45 | |||
13 | A | 1479 | 1401 | 1.93 | |||
14 | A | 1441 | 1365 | 1.35 | |||
15 | A | 1371 | 1299 | 2.80 | |||
16 | A | 1337 | 1267 | 1.48 | |||
17 | A | 1312 | 1243 | 0.07 | |||
18 | A | 1220 | 1155 | 0.27 | |||
19 | A | 1114 | 1055 | 3.59 | |||
20 | A | 1057 | 1001 | 3.64 | |||
21 | A | 1043 | 988 | 7.31 | |||
22 | A | 998 | 945 | 2.02 | |||
23 | A | 956 | 906 | 32.38 | |||
24 | A | 875 | 829 | 1.40 | |||
25 | A | 802 | 760 | 2.27 | |||
26 | A | 660 | 625 | 7.29 | |||
27 | A | 433 | 411 | 0.70 | |||
28 | A | 318 | 302 | 0.38 | |||
29 | A | 237 | 225 | 0.03 | |||
30 | A | 108 | 103 | 0.05 |
A | B | C |
---|---|---|
0.74977 | 0.13872 | 0.13546 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.718 | -0.253 | -0.294 |
C2 | 0.541 | 0.531 | 0.303 |
C3 | -0.718 | -0.292 | 0.348 |
C4 | -1.853 | 0.014 | -0.281 |
H5 | -0.665 | -1.208 | 0.934 |
H6 | 1.501 | -0.553 | -1.322 |
H7 | 2.631 | 0.347 | -0.297 |
H8 | 1.915 | -1.161 | 0.284 |
H9 | 0.803 | 0.850 | 1.318 |
H10 | 0.363 | 1.440 | -0.279 |
H11 | -1.945 | 0.915 | -0.877 |
H12 | -2.728 | -0.622 | -0.221 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5345 | 2.5190 | 3.5809 | 2.8456 | 1.0928 | 1.0927 | 1.0936 | 2.1571 | 2.1686 | 3.8891 | 4.4619 | C2 | 1.5345 | 1.5046 | 2.5181 | 2.2082 | 2.1762 | 2.1817 | 2.1794 | 1.0963 | 1.0943 | 2.7793 | 3.5061 | C3 | 2.5190 | 1.5046 | 1.3335 | 1.0886 | 2.7895 | 3.4695 | 2.7736 | 2.1352 | 2.1356 | 2.1136 | 2.1153 | C4 | 3.5809 | 2.5181 | 1.3335 | 2.0929 | 3.5576 | 4.4962 | 3.9875 | 3.2114 | 2.6352 | 1.0852 | 1.0835 | H5 | 2.8456 | 2.2082 | 1.0886 | 2.0929 | 3.1957 | 3.8467 | 2.6617 | 2.5572 | 3.0887 | 3.0708 | 2.4359 | H6 | 1.0928 | 2.1762 | 2.7895 | 3.5576 | 3.1957 | 1.7709 | 1.7662 | 3.0704 | 2.5208 | 3.7726 | 4.3710 | H7 | 1.0927 | 2.1817 | 3.4695 | 4.4962 | 3.8467 | 1.7709 | 1.7673 | 2.4907 | 2.5174 | 4.6475 | 5.4464 | H8 | 1.0936 | 2.1794 | 2.7736 | 3.9875 | 2.6617 | 1.7662 | 1.7673 | 2.5203 | 3.0807 | 4.5348 | 4.7019 | H9 | 2.1571 | 1.0963 | 2.1352 | 3.2114 | 2.5572 | 3.0704 | 2.4907 | 2.5203 | 1.7590 | 3.5185 | 4.1240 | H10 | 2.1686 | 1.0943 | 2.1356 | 2.6352 | 3.0887 | 2.5208 | 2.5174 | 3.0807 | 1.7590 | 2.4414 | 3.7162 | H11 | 3.8891 | 2.7793 | 2.1136 | 1.0852 | 3.0708 | 3.7726 | 4.6475 | 4.5348 | 3.5185 | 2.4414 | 1.8463 | H12 | 4.4619 | 3.5061 | 2.1153 | 1.0835 | 2.4359 | 4.3710 | 5.4464 | 4.7019 | 4.1240 | 3.7162 | 1.8463 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.961 | C1 | C2 | H9 | 109.017 | |
C1 | C2 | H10 | 110.037 | C2 | C1 | H6 | 110.728 | |
C2 | C1 | H7 | 111.169 | C2 | C1 | H8 | 110.927 | |
C2 | C3 | C4 | 124.947 | C2 | C3 | H5 | 115.832 | |
C3 | C2 | H9 | 109.354 | C3 | C2 | H10 | 109.504 | |
C3 | C4 | H11 | 121.482 | C3 | C4 | H12 | 121.795 | |
C4 | C3 | H5 | 119.214 | H6 | C1 | H7 | 108.249 | |
H6 | C1 | H8 | 107.765 | H7 | C1 | H8 | 107.871 | |
H9 | C2 | H10 | 106.829 | H11 | C4 | H12 | 116.723 |