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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -232.412811 |
Energy at 298.15K | -232.423861 |
Nuclear repulsion energy | 199.343943 |
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 | 3088 | 3030 | 16.60 | |||
2 | A | 3087 | 3029 | 7.95 | |||
3 | A | 3073 | 3016 | 25.34 | |||
4 | A | 3071 | 3013 | 33.25 | |||
5 | A | 3067 | 3010 | 1.56 | |||
6 | A | 2993 | 2937 | 19.29 | |||
7 | A | 2989 | 2933 | 21.97 | |||
8 | A | 2984 | 2928 | 7.78 | |||
9 | A | 2968 | 2912 | 45.87 | |||
10 | A | 2920 | 2865 | 51.59 | |||
11 | A | 1477 | 1450 | 14.14 | |||
12 | A | 1470 | 1442 | 6.06 | |||
13 | A | 1460 | 1433 | 3.26 | |||
14 | A | 1455 | 1428 | 10.54 | |||
15 | A | 1438 | 1411 | 0.15 | |||
16 | A | 1433 | 1406 | 2.66 | |||
17 | A | 1423 | 1397 | 1.85 | |||
18 | A | 1370 | 1345 | 30.05 | |||
19 | A | 1355 | 1330 | 39.78 | |||
20 | A | 1351 | 1325 | 2.60 | |||
21 | A | 1312 | 1288 | 0.59 | |||
22 | A | 1220 | 1197 | 144.94 | |||
23 | A | 1190 | 1167 | 22.37 | |||
24 | A | 1152 | 1131 | 6.44 | |||
25 | A | 1150 | 1129 | 0.34 | |||
26 | A | 1137 | 1116 | 11.61 | |||
27 | A | 1081 | 1061 | 11.69 | |||
28 | A | 926 | 909 | 9.20 | |||
29 | A | 912 | 895 | 0.13 | |||
30 | A | 888 | 871 | 1.57 | |||
31 | A | 808 | 793 | 6.94 | |||
32 | A | 534 | 524 | 2.73 | |||
33 | A | 412 | 404 | 9.01 | |||
34 | A | 359 | 352 | 1.66 | |||
35 | A | 321 | 315 | 0.26 | |||
36 | A | 276 | 270 | 1.72 | |||
37 | A | 246 | 241 | 0.19 | |||
38 | A | 182 | 179 | 1.24 | |||
39 | A | 49 | 48 | 2.73 |
A | B | C |
---|---|---|
0.21652 | 0.14352 | 0.11211 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.666 | -0.000 | 0.407 |
H2 | 1.517 | -0.898 | 1.046 |
H3 | 2.710 | -0.002 | 0.054 |
H4 | 1.518 | 0.899 | 1.043 |
O5 | 0.858 | -0.001 | -0.728 |
C6 | -0.984 | -1.253 | 0.246 |
H7 | -2.086 | -1.308 | 0.270 |
H8 | -0.601 | -2.152 | -0.265 |
H9 | -0.633 | -1.271 | 1.294 |
C10 | -0.983 | 1.254 | 0.246 |
H11 | -2.084 | 1.310 | 0.269 |
H12 | -0.632 | 1.271 | 1.294 |
H13 | -0.598 | 2.152 | -0.265 |
C14 | -0.532 | 0.000 | -0.471 |
H15 | -0.975 | 0.000 | -1.486 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1115 | 1.1021 | 1.1115 | 1.3940 | 2.9356 | 3.9753 | 3.1970 | 2.7720 | 2.9348 | 3.9748 | 2.7717 | 3.1955 | 2.3672 | 3.2498 | H2 | 1.1115 | 1.7916 | 1.7973 | 2.0942 | 2.6492 | 3.7075 | 2.7882 | 2.1956 | 3.3936 | 4.2948 | 3.0633 | 3.9364 | 2.7028 | 3.6641 | H3 | 1.1021 | 1.7916 | 1.7916 | 2.0109 | 3.9049 | 4.9750 | 3.9608 | 3.7843 | 3.9048 | 4.9750 | 3.7847 | 3.9603 | 3.2844 | 3.9942 | H4 | 1.1115 | 1.7973 | 1.7916 | 2.0942 | 3.3955 | 4.2963 | 3.9388 | 3.0659 | 2.6488 | 3.7075 | 2.1964 | 2.7859 | 2.7032 | 3.6640 | O5 | 1.3940 | 2.0942 | 2.0109 | 2.0942 | 2.4309 | 3.3717 | 2.6401 | 2.8149 | 2.4310 | 3.3717 | 2.8152 | 2.6400 | 1.4134 | 1.9834 | C6 | 2.9356 | 2.6492 | 3.9049 | 3.3955 | 2.4309 | 1.1032 | 1.1031 | 1.1052 | 2.5069 | 2.7895 | 2.7558 | 3.4653 | 1.5130 | 2.1381 | H7 | 3.9753 | 3.7075 | 4.9750 | 4.2963 | 3.3717 | 1.1032 | 1.7900 | 1.7777 | 2.7893 | 2.6183 | 3.1328 | 3.8046 | 2.1619 | 2.4553 | H8 | 3.1970 | 2.7882 | 3.9608 | 3.9388 | 2.6401 | 1.1031 | 1.7900 | 1.7911 | 3.4653 | 3.8046 | 3.7619 | 4.3047 | 2.1632 | 2.5028 | H9 | 2.7720 | 2.1956 | 3.7843 | 3.0659 | 2.8149 | 1.1052 | 1.7777 | 1.7911 | 2.7560 | 3.1336 | 2.5424 | 3.7619 | 2.1775 | 3.0759 | C10 | 2.9348 | 3.3936 | 3.9048 | 2.6488 | 2.4310 | 2.5069 | 2.7893 | 3.4653 | 2.7560 | 1.1032 | 1.1052 | 1.1031 | 1.5130 | 2.1380 | H11 | 3.9748 | 4.2948 | 4.9750 | 3.7075 | 3.3717 | 2.7895 | 2.6183 | 3.8046 | 3.1336 | 1.1032 | 1.7777 | 1.7900 | 2.1619 | 2.4550 | H12 | 2.7717 | 3.0633 | 3.7847 | 2.1964 | 2.8152 | 2.7558 | 3.1328 | 3.7619 | 2.5424 | 1.1052 | 1.7777 | 1.7911 | 2.1775 | 3.0759 | H13 | 3.1955 | 3.9364 | 3.9603 | 2.7859 | 2.6400 | 3.4653 | 3.8046 | 4.3047 | 3.7619 | 1.1031 | 1.7900 | 1.7911 | 2.1633 | 2.5030 | C14 | 2.3672 | 2.7028 | 3.2844 | 2.7032 | 1.4134 | 1.5130 | 2.1619 | 2.1632 | 2.1775 | 1.5130 | 2.1619 | 2.1775 | 2.1633 | 1.1073 | H15 | 3.2498 | 3.6641 | 3.9942 | 3.6640 | 1.9834 | 2.1381 | 2.4553 | 2.5028 | 3.0759 | 2.1380 | 2.4550 | 3.0759 | 2.5030 | 1.1073 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C14 | 114.962 | H2 | C1 | H3 | 108.063 | |
H2 | C1 | H4 | 107.899 | H2 | C1 | O5 | 112.928 | |
H3 | C1 | H4 | 108.064 | H3 | C1 | O5 | 106.757 | |
H4 | C1 | O5 | 112.926 | O5 | C14 | C6 | 112.294 | |
O5 | C14 | C10 | 112.300 | O5 | C14 | H15 | 103.114 | |
C6 | C14 | C10 | 111.880 | C6 | C14 | H15 | 108.370 | |
H7 | C6 | H8 | 108.448 | H7 | C6 | H9 | 107.214 | |
H7 | C6 | C14 | 110.473 | H8 | C6 | H9 | 108.402 | |
H8 | C6 | C14 | 110.585 | H9 | C6 | C14 | 111.595 | |
C10 | C14 | H15 | 108.369 | H11 | C10 | H12 | 107.215 | |
H11 | C10 | H13 | 108.446 | H11 | C10 | C14 | 110.471 | |
H12 | C10 | H13 | 108.402 | H12 | C10 | C14 | 111.597 | |
H13 | C10 | C14 | 110.586 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.324 | |||
2 | H | 0.153 | |||
3 | H | 0.187 | |||
4 | H | 0.153 | |||
5 | O | -0.377 | |||
6 | C | -0.550 | |||
7 | H | 0.175 | |||
8 | H | 0.187 | |||
9 | H | 0.170 | |||
10 | C | -0.550 | |||
11 | H | 0.175 | |||
12 | H | 0.170 | |||
13 | H | 0.187 | |||
14 | C | 0.082 | |||
15 | H | 0.163 |
x | y | z | Total | |
---|---|---|---|---|
-0.610 | 0.001 | 1.060 | 1.223 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.981 | 0.000 | 0.278 |
y | 0.000 | 7.109 | -0.000 |
z | 0.278 | -0.000 | 6.494 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |