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 | -233.089068 |
Energy at 298.15K | -233.100326 |
Nuclear repulsion energy | 192.883752 |
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 | 3920 | 3740 | 19.39 | |||
2 | A | 3123 | 2980 | 52.73 | |||
3 | A | 3121 | 2977 | 18.66 | |||
4 | A | 3115 | 2972 | 78.90 | |||
5 | A | 3107 | 2965 | 22.25 | |||
6 | A | 3105 | 2963 | 11.15 | |||
7 | A | 3056 | 2915 | 18.40 | |||
8 | A | 3041 | 2902 | 20.33 | |||
9 | A | 3036 | 2896 | 27.28 | |||
10 | A | 3003 | 2865 | 46.35 | |||
11 | A | 1539 | 1468 | 10.69 | |||
12 | A | 1529 | 1459 | 0.64 | |||
13 | A | 1527 | 1457 | 5.36 | |||
14 | A | 1517 | 1447 | 4.48 | |||
15 | A | 1511 | 1441 | 0.85 | |||
16 | A | 1461 | 1394 | 33.93 | |||
17 | A | 1442 | 1376 | 2.88 | |||
18 | A | 1434 | 1368 | 13.18 | |||
19 | A | 1423 | 1357 | 2.92 | |||
20 | A | 1393 | 1329 | 2.04 | |||
21 | A | 1347 | 1285 | 1.15 | |||
22 | A | 1273 | 1214 | 12.35 | |||
23 | A | 1220 | 1164 | 0.10 | |||
24 | A | 1184 | 1129 | 3.46 | |||
25 | A | 1144 | 1092 | 8.91 | |||
26 | A | 1115 | 1064 | 101.61 | |||
27 | A | 989 | 944 | 0.13 | |||
28 | A | 971 | 926 | 6.02 | |||
29 | A | 941 | 898 | 0.14 | |||
30 | A | 919 | 877 | 4.25 | |||
31 | A | 833 | 795 | 5.60 | |||
32 | A | 498 | 475 | 7.12 | |||
33 | A | 421 | 402 | 0.62 | |||
34 | A | 358 | 342 | 6.36 | |||
35 | A | 295 | 281 | 98.50 | |||
36 | A | 267 | 254 | 5.80 | |||
37 | A | 252 | 240 | 17.16 | |||
38 | A | 216 | 206 | 1.35 | |||
39 | A | 109 | 104 | 5.60 |
A | B | C |
---|---|---|
0.25151 | 0.11714 | 0.08806 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.449 | 0.003 | -0.351 |
C2 | -0.778 | -0.706 | 0.234 |
C3 | 1.723 | -0.760 | 0.030 |
C4 | 0.523 | 1.464 | 0.106 |
O5 | -2.010 | -0.114 | -0.151 |
H6 | 0.338 | -0.013 | -1.445 |
H7 | 1.676 | -1.804 | -0.303 |
H8 | 2.608 | -0.298 | -0.424 |
H9 | 1.864 | -0.757 | 1.120 |
H10 | -0.350 | 2.037 | -0.231 |
H11 | 0.576 | 1.523 | 1.203 |
H12 | 1.414 | 1.957 | -0.301 |
H13 | -0.815 | -1.738 | -0.132 |
H14 | -0.684 | -0.745 | 1.332 |
H15 | -2.055 | 0.739 | 0.281 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5323 | 1.5333 | 1.5336 | 2.4697 | 1.0992 | 2.1843 | 2.1808 | 2.1782 | 2.1884 | 2.1781 | 2.1803 | 2.1621 | 2.1626 | 2.6857 | C2 | 1.5323 | 2.5097 | 2.5333 | 1.4201 | 2.1313 | 2.7412 | 3.4726 | 2.7872 | 2.8141 | 2.7824 | 3.4897 | 1.0956 | 1.1037 | 1.9294 | C3 | 1.5333 | 2.5097 | 2.5284 | 3.7930 | 2.1569 | 1.0970 | 1.0962 | 1.0985 | 3.4906 | 2.8111 | 2.7541 | 2.7252 | 2.7366 | 4.0727 | C4 | 1.5336 | 2.5333 | 2.5284 | 2.9957 | 2.1500 | 3.4897 | 2.7807 | 2.7858 | 1.0967 | 1.0994 | 1.0962 | 3.4788 | 2.8004 | 2.6841 | O5 | 2.4697 | 1.4201 | 3.7930 | 2.9957 | 2.6828 | 4.0576 | 4.6293 | 4.1279 | 2.7181 | 3.3472 | 4.0043 | 2.0160 | 2.0879 | 0.9577 | H6 | 1.0992 | 2.1313 | 2.1569 | 2.1500 | 2.6828 | 2.5102 | 2.5048 | 3.0757 | 2.4792 | 3.0702 | 2.5193 | 2.4553 | 3.0486 | 3.0451 | H7 | 2.1843 | 2.7412 | 1.0970 | 3.4897 | 4.0576 | 2.5102 | 1.7749 | 1.7763 | 4.3424 | 3.8140 | 3.7698 | 2.4979 | 3.0599 | 4.5531 | H8 | 2.1808 | 3.4726 | 1.0962 | 2.7807 | 4.6293 | 2.5048 | 1.7749 | 1.7737 | 3.7726 | 3.1764 | 2.5544 | 3.7248 | 3.7573 | 4.8286 | H9 | 2.1782 | 2.7872 | 1.0985 | 2.7858 | 4.1279 | 3.0757 | 1.7763 | 1.7737 | 3.8118 | 2.6203 | 3.0960 | 3.1160 | 2.5569 | 4.2786 | H10 | 2.1884 | 2.8141 | 3.4906 | 1.0967 | 2.7181 | 2.4792 | 4.3424 | 3.7726 | 3.8118 | 1.7822 | 1.7667 | 3.8042 | 3.2084 | 2.2032 | H11 | 2.1781 | 2.7824 | 2.8111 | 1.0994 | 3.3472 | 3.0702 | 3.8140 | 3.1764 | 2.6203 | 1.7822 | 1.7746 | 3.7886 | 2.5982 | 2.8965 | H12 | 2.1803 | 3.4897 | 2.7541 | 1.0962 | 4.0043 | 2.5193 | 3.7698 | 2.5544 | 3.0960 | 1.7667 | 1.7746 | 4.3184 | 3.7905 | 3.7224 | H13 | 2.1621 | 1.0956 | 2.7252 | 3.4788 | 2.0160 | 2.4553 | 2.4979 | 3.7248 | 3.1160 | 3.8042 | 3.7886 | 4.3184 | 1.7743 | 2.8007 | H14 | 2.1626 | 1.1037 | 2.7366 | 2.8004 | 2.0879 | 3.0486 | 3.0599 | 3.7573 | 2.5569 | 3.2084 | 2.5982 | 3.7905 | 1.7743 | 2.2783 | H15 | 2.6857 | 1.9294 | 4.0727 | 2.6841 | 0.9577 | 3.0451 | 4.5531 | 4.8286 | 4.2786 | 2.2032 | 2.8965 | 3.7224 | 2.8007 | 2.2783 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O5 | 113.484 | C1 | C2 | H13 | 109.600 | |
C1 | C2 | H14 | 109.170 | C1 | C3 | H7 | 111.206 | |
C1 | C3 | H8 | 110.977 | C1 | C3 | H9 | 110.637 | |
C1 | C4 | H10 | 111.531 | C1 | C4 | H11 | 110.551 | |
C1 | C4 | H12 | 110.910 | C2 | C1 | C3 | 109.905 | |
C2 | C1 | C4 | 111.438 | C2 | C1 | H6 | 107.019 | |
C2 | O5 | H15 | 106.854 | C3 | C1 | C4 | 111.061 | |
C3 | C1 | H6 | 108.925 | C4 | C1 | H6 | 108.365 | |
O5 | C2 | H13 | 105.797 | O5 | C2 | H14 | 111.022 | |
H7 | C3 | H8 | 108.041 | H7 | C3 | H9 | 108.011 | |
H8 | C3 | H9 | 107.837 | H10 | C4 | H11 | 108.497 | |
H10 | C4 | H12 | 107.353 | H11 | C4 | H12 | 107.857 | |
H13 | C2 | H14 | 107.560 |