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 | -271.631371 |
Energy at 298.15K | -271.642760 |
Nuclear repulsion energy | 253.569294 |
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' | 3021 | 3015 | 36.10 | |||
2 | A' | 3019 | 3013 | 34.61 | |||
3 | A' | 2978 | 2972 | 82.28 | |||
4 | A' | 2950 | 2945 | 28.98 | |||
5 | A' | 2943 | 2937 | 25.84 | |||
6 | A' | 2932 | 2927 | 12.91 | |||
7 | A' | 1478 | 1475 | 1.83 | |||
8 | A' | 1444 | 1442 | 3.41 | |||
9 | A' | 1431 | 1428 | 2.79 | |||
10 | A' | 1369 | 1367 | 2.45 | |||
11 | A' | 1349 | 1346 | 6.51 | |||
12 | A' | 1310 | 1308 | 0.30 | |||
13 | A' | 1242 | 1239 | 1.69 | |||
14 | A' | 1209 | 1207 | 7.56 | |||
15 | A' | 1101 | 1099 | 0.21 | |||
16 | A' | 974 | 972 | 1.91 | |||
17 | A' | 936 | 934 | 1.40 | |||
18 | A' | 910 | 908 | 8.07 | |||
19 | A' | 887 | 885 | 7.33 | |||
20 | A' | 807 | 805 | 16.10 | |||
21 | A' | 615 | 614 | 0.77 | |||
22 | A' | 406 | 405 | 0.02 | |||
23 | A' | 339 | 338 | 0.09 | |||
24 | A' | 57 | 57 | 5.60 | |||
25 | A" | 3009 | 3003 | 62.32 | |||
26 | A" | 3004 | 2998 | 0.14 | |||
27 | A" | 2977 | 2972 | 7.52 | |||
28 | A" | 2924 | 2918 | 147.98 | |||
29 | A" | 1460 | 1457 | 4.35 | |||
30 | A" | 1443 | 1441 | 5.38 | |||
31 | A" | 1426 | 1423 | 0.00 | |||
32 | A" | 1248 | 1245 | 0.37 | |||
33 | A" | 1167 | 1164 | 0.05 | |||
34 | A" | 1104 | 1102 | 0.05 | |||
35 | A" | 1019 | 1017 | 0.02 | |||
36 | A" | 946 | 945 | 72.12 | |||
37 | A" | 905 | 903 | 0.42 | |||
38 | A" | 847 | 846 | 3.63 | |||
39 | A" | 381 | 380 | 0.98 | |||
40 | A" | 306 | 305 | 0.09 | |||
41 | A" | 242 | 241 | 0.10 | |||
42 | A" | 198 | 198 | 0.01 |
A | B | C |
---|---|---|
0.16882 | 0.10263 | 0.09274 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.280 | 1.301 | 0.000 |
H2 | -1.296 | 1.954 | 0.893 |
H3 | -1.296 | 1.954 | -0.893 |
H4 | -2.207 | 0.699 | 0.000 |
C5 | 1.266 | 1.235 | 0.000 |
H6 | 2.159 | 0.583 | 0.000 |
H7 | 1.317 | 1.885 | -0.894 |
H8 | 1.317 | 1.885 | 0.894 |
C9 | -0.030 | 0.404 | 0.000 |
C10 | -0.030 | -0.755 | 1.051 |
C11 | -0.030 | -0.755 | -1.051 |
H12 | 0.819 | -0.779 | 1.761 |
H13 | 0.819 | -0.779 | -1.761 |
H14 | -0.982 | -0.888 | 1.605 |
H15 | -0.982 | -0.888 | -1.605 |
O16 | 0.120 | -1.776 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | C10 | C11 | H12 | H13 | H14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1071 | 1.1071 | 1.1054 | 2.5471 | 3.5129 | 2.8085 | 2.8085 | 1.5379 | 2.6251 | 2.6251 | 3.4403 | 3.4403 | 2.7302 | 2.7302 | 3.3797 | H2 | 1.1071 | 1.7869 | 1.7897 | 2.8077 | 3.8234 | 3.1676 | 2.6148 | 2.1917 | 2.9946 | 3.5669 | 3.5641 | 4.3585 | 2.9466 | 3.7972 | 4.0884 | H3 | 1.1071 | 1.7869 | 1.7897 | 2.8077 | 3.8234 | 2.6148 | 3.1676 | 2.1917 | 3.5669 | 2.9946 | 4.3585 | 3.5641 | 3.7972 | 2.9466 | 4.0884 | H4 | 1.1054 | 1.7897 | 1.7897 | 3.5148 | 4.3679 | 3.8251 | 3.8251 | 2.1971 | 2.8212 | 2.8212 | 3.8013 | 3.8013 | 2.5685 | 2.5685 | 3.3971 | C5 | 2.5471 | 2.8077 | 2.8077 | 3.5148 | 1.1054 | 1.1070 | 1.1070 | 1.5398 | 2.5972 | 2.5972 | 2.7127 | 2.7127 | 3.4837 | 3.4837 | 3.2216 | H6 | 3.5129 | 3.8234 | 3.8234 | 4.3679 | 1.1054 | 1.7900 | 1.7900 | 2.1964 | 2.7724 | 2.7724 | 2.5983 | 2.5983 | 3.8213 | 3.8213 | 3.1179 | H7 | 2.8085 | 3.1676 | 2.6148 | 3.8251 | 1.1070 | 1.7900 | 1.7889 | 2.1930 | 3.5455 | 2.9684 | 3.7947 | 2.8460 | 4.3844 | 3.6716 | 3.9543 | H8 | 2.8085 | 2.6148 | 3.1676 | 3.8251 | 1.1070 | 1.7900 | 1.7889 | 2.1930 | 2.9684 | 3.5455 | 2.8460 | 3.7947 | 3.6716 | 4.3844 | 3.9543 | C9 | 1.5379 | 2.1917 | 2.1917 | 2.1971 | 1.5398 | 2.1964 | 2.1930 | 2.1930 | 1.5646 | 1.5646 | 2.2857 | 2.2857 | 2.2696 | 2.2696 | 2.1851 | C10 | 2.6251 | 2.9946 | 3.5669 | 2.8212 | 2.5972 | 2.7724 | 3.5455 | 2.9684 | 1.5646 | 2.1016 | 1.1077 | 2.9375 | 1.1091 | 2.8242 | 1.4726 | C11 | 2.6251 | 3.5669 | 2.9946 | 2.8212 | 2.5972 | 2.7724 | 2.9684 | 3.5455 | 1.5646 | 2.1016 | 2.9375 | 1.1077 | 2.8242 | 1.1091 | 1.4726 | H12 | 3.4403 | 3.5641 | 4.3585 | 3.8013 | 2.7127 | 2.5983 | 3.7947 | 2.8460 | 2.2857 | 1.1077 | 2.9375 | 3.5221 | 1.8112 | 3.8192 | 2.1409 | H13 | 3.4403 | 4.3585 | 3.5641 | 3.8013 | 2.7127 | 2.5983 | 2.8460 | 3.7947 | 2.2857 | 2.9375 | 1.1077 | 3.5221 | 3.8192 | 1.8112 | 2.1409 | H14 | 2.7302 | 2.9466 | 3.7972 | 2.5685 | 3.4837 | 3.8213 | 4.3844 | 3.6716 | 2.2696 | 1.1091 | 2.8242 | 1.8112 | 3.8192 | 3.2100 | 2.1394 | H15 | 2.7302 | 3.7972 | 2.9466 | 2.5685 | 3.4837 | 3.8213 | 3.6716 | 4.3844 | 2.2696 | 2.8242 | 1.1091 | 3.8192 | 1.8112 | 3.2100 | 2.1394 | O16 | 3.3797 | 4.0884 | 4.0884 | 3.3971 | 3.2216 | 3.1179 | 3.9543 | 3.9543 | 2.1851 | 1.4726 | 1.4726 | 2.1409 | 2.1409 | 2.1394 | 2.1394 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C9 | C5 | 111.702 | C1 | C9 | C10 | 115.584 | |
C1 | C9 | C11 | 115.584 | H2 | C1 | H3 | 107.611 | |
H2 | C1 | H4 | 107.976 | H2 | C1 | C9 | 110.868 | |
H3 | C1 | H4 | 107.976 | H3 | C1 | C9 | 110.868 | |
H4 | C1 | C9 | 111.392 | C5 | C9 | C10 | 113.559 | |
C5 | C9 | C11 | 113.559 | H6 | C5 | H7 | 108.017 | |
H6 | C5 | H8 | 108.017 | H6 | C5 | C9 | 111.198 | |
H7 | C5 | H8 | 107.800 | H7 | C5 | C9 | 110.837 | |
H8 | C5 | C9 | 110.837 | C9 | C10 | H12 | 116.551 | |
C9 | C10 | H14 | 115.108 | C9 | C10 | O16 | 91.966 | |
C9 | C11 | H13 | 116.551 | C9 | C11 | H15 | 115.108 | |
C9 | C11 | O16 | 91.966 | C10 | C9 | C11 | 84.381 | |
C10 | O16 | C11 | 91.056 | H12 | C10 | H14 | 109.574 | |
H12 | C10 | O16 | 111.357 | H13 | C11 | H15 | 109.574 | |
H13 | C11 | O16 | 111.357 | H14 | C10 | O16 | 111.151 | |
H15 | C11 | O16 | 111.151 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.999 | |||
2 | H | -0.274 | |||
3 | H | -0.274 | |||
4 | H | -0.397 | |||
5 | C | 1.070 | |||
6 | H | -0.360 | |||
7 | H | -0.292 | |||
8 | H | -0.292 | |||
9 | C | -0.101 | |||
10 | C | 1.531 | |||
11 | C | 1.531 | |||
12 | H | -0.605 | |||
13 | H | -0.605 | |||
14 | H | -0.653 | |||
15 | H | -0.653 | |||
16 | O | -0.625 |
x | y | z | Total | |
---|---|---|---|---|
-0.233 | 2.051 | 0.000 | 2.065 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.121 | -0.024 | 0.000 |
y | -0.024 | 10.499 | 0.000 |
z | 0.000 | 0.000 | 10.358 |
<r2> | 163.023 |
---|---|
(<r2>)1/2 | 12.768 |