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 | -231.763680 |
Energy at 298.15K | -231.773475 |
HF Energy | -230.967086 |
Nuclear repulsion energy | 187.184829 |
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 | 3888 | 3660 | 13.97 | |||
2 | A | 3212 | 3024 | 50.85 | |||
3 | A | 3199 | 3011 | 8.66 | |||
4 | A | 3178 | 2992 | 21.27 | |||
5 | A | 3147 | 2963 | 24.96 | |||
6 | A | 3136 | 2952 | 36.32 | |||
7 | A | 3121 | 2938 | 48.82 | |||
8 | A | 3090 | 2909 | 69.77 | |||
9 | A | 1564 | 1472 | 1.34 | |||
10 | A | 1536 | 1446 | 1.35 | |||
11 | A | 1525 | 1436 | 1.04 | |||
12 | A | 1456 | 1370 | 7.05 | |||
13 | A | 1381 | 1300 | 43.05 | |||
14 | A | 1339 | 1260 | 3.35 | |||
15 | A | 1315 | 1238 | 10.38 | |||
16 | A | 1296 | 1220 | 0.70 | |||
17 | A | 1279 | 1204 | 18.84 | |||
18 | A | 1264 | 1190 | 23.34 | |||
19 | A | 1210 | 1139 | 19.77 | |||
20 | A | 1192 | 1122 | 0.88 | |||
21 | A | 1096 | 1031 | 10.34 | |||
22 | A | 1070 | 1008 | 30.83 | |||
23 | A | 973 | 916 | 12.31 | |||
24 | A | 966 | 910 | 6.48 | |||
25 | A | 948 | 893 | 3.97 | |||
26 | A | 919 | 865 | 4.47 | |||
27 | A | 889 | 837 | 5.75 | |||
28 | A | 783 | 737 | 0.48 | |||
29 | A | 695 | 654 | 0.98 | |||
30 | A | 416 | 391 | 14.17 | |||
31 | A | 400 | 376 | 13.75 | |||
32 | A | 338 | 318 | 113.95 | |||
33 | A | 179 | 169 | 0.42 |
A | B | C |
---|---|---|
0.28038 | 0.16287 | 0.13664 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.108 | 0.658 | 0.000 |
C2 | 0.108 | -0.450 | 1.077 |
C3 | 0.108 | -0.450 | -1.077 |
C4 | 0.693 | -1.397 | 0.000 |
O5 | -0.884 | 1.659 | 0.000 |
H6 | 1.063 | 1.186 | 0.000 |
H7 | 0.665 | -0.283 | 1.999 |
H8 | -0.918 | -0.733 | 1.326 |
H9 | 0.665 | -0.283 | -1.999 |
H10 | -0.918 | -0.733 | -1.326 |
H11 | 1.783 | -1.375 | 0.000 |
H12 | 0.361 | -2.434 | 0.000 |
H13 | -1.738 | 1.213 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5453 | 1.5453 | 2.1361 | 1.4096 | 1.0914 | 2.2782 | 2.1789 | 2.2782 | 2.1789 | 2.6340 | 3.1019 | 1.9286 | C2 | 1.5453 | 2.1547 | 1.5487 | 2.5677 | 2.1795 | 1.0895 | 1.0935 | 3.1308 | 2.6287 | 2.1957 | 2.2715 | 2.7089 | C3 | 1.5453 | 2.1547 | 1.5487 | 2.5677 | 2.1795 | 3.1308 | 2.6287 | 1.0895 | 1.0935 | 2.1957 | 2.2715 | 2.7089 | C4 | 2.1361 | 1.5487 | 1.5487 | 3.4385 | 2.6096 | 2.2888 | 2.1892 | 2.2888 | 2.1892 | 1.0906 | 1.0887 | 3.5670 | O5 | 1.4096 | 2.5677 | 2.5677 | 3.4385 | 2.0038 | 3.1881 | 2.7355 | 3.1881 | 2.7355 | 4.0397 | 4.2779 | 0.9636 | H6 | 1.0914 | 2.1795 | 2.1795 | 2.6096 | 2.0038 | 2.5127 | 3.0610 | 2.5127 | 3.0610 | 2.6608 | 3.6876 | 2.8019 | H7 | 2.2782 | 1.0895 | 3.1308 | 2.2888 | 3.1881 | 2.5127 | 1.7778 | 3.9983 | 3.7100 | 2.5380 | 2.9522 | 3.4654 | H8 | 2.1789 | 1.0935 | 2.6287 | 2.1892 | 2.7355 | 3.0610 | 1.7778 | 3.7100 | 2.6521 | 3.0767 | 2.5071 | 2.4943 | H9 | 2.2782 | 3.1308 | 1.0895 | 2.2888 | 3.1881 | 2.5127 | 3.9983 | 3.7100 | 1.7778 | 2.5380 | 2.9522 | 3.4654 | H10 | 2.1789 | 2.6287 | 1.0935 | 2.1892 | 2.7355 | 3.0610 | 3.7100 | 2.6521 | 1.7778 | 3.0767 | 2.5071 | 2.4943 | H11 | 2.6340 | 2.1957 | 2.1957 | 1.0906 | 4.0397 | 2.6608 | 2.5380 | 3.0767 | 2.5380 | 3.0767 | 1.7727 | 4.3706 | H12 | 3.1019 | 2.2715 | 2.2715 | 1.0887 | 4.2779 | 3.6876 | 2.9522 | 2.5071 | 2.9522 | 2.5071 | 1.7727 | 4.2083 | H13 | 1.9286 | 2.7089 | 2.7089 | 3.5670 | 0.9636 | 2.8019 | 3.4654 | 2.4943 | 3.4654 | 2.4943 | 4.3706 | 4.2083 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 87.322 | C1 | C2 | H7 | 118.668 | |
C1 | C2 | H8 | 110.144 | C1 | C3 | C4 | 87.322 | |
C1 | C3 | H9 | 118.668 | C1 | C3 | H10 | 110.144 | |
C1 | O5 | H13 | 107.214 | C2 | C1 | C3 | 88.400 | |
C2 | C1 | O5 | 120.604 | C2 | C1 | H6 | 110.315 | |
C2 | C4 | C3 | 88.160 | C2 | C4 | H11 | 111.415 | |
C2 | C4 | H12 | 117.865 | C3 | C1 | O5 | 120.604 | |
C3 | C1 | H6 | 110.315 | C3 | C4 | H11 | 111.415 | |
C3 | C4 | H12 | 117.865 | C4 | C2 | H7 | 119.334 | |
C4 | C2 | H8 | 110.725 | C4 | C3 | H9 | 119.334 | |
C4 | C3 | H10 | 110.725 | O5 | C1 | H6 | 105.788 | |
H7 | C2 | H8 | 109.059 | H9 | C3 | H10 | 109.059 | |
H11 | C4 | H12 | 108.863 |