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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -386.282269 |
Energy at 298.15K | -386.295851 |
HF Energy | -386.282269 |
Nuclear repulsion energy | 365.210232 |
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 | 3644 | 3503 | 32.27 | |||
2 | A | 3124 | 3003 | 167.91 | |||
3 | A | 3123 | 3002 | 59.25 | |||
4 | A | 3118 | 2997 | 0.94 | |||
5 | A | 3093 | 2973 | 2.09 | |||
6 | A | 3078 | 2959 | 17.43 | |||
7 | A | 3058 | 2940 | 45.83 | |||
8 | A | 3051 | 2933 | 3.72 | |||
9 | A | 3051 | 2933 | 3.74 | |||
10 | A | 3031 | 2914 | 18.35 | |||
11 | A | 3029 | 2912 | 70.20 | |||
12 | A | 3014 | 2897 | 16.42 | |||
13 | A | 1719 | 1653 | 236.69 | |||
14 | A | 1535 | 1475 | 20.84 | |||
15 | A | 1525 | 1466 | 3.43 | |||
16 | A | 1521 | 1462 | 11.85 | |||
17 | A | 1517 | 1458 | 1.31 | |||
18 | A | 1513 | 1454 | 0.24 | |||
19 | A | 1488 | 1430 | 26.41 | |||
20 | A | 1436 | 1380 | 8.32 | |||
21 | A | 1420 | 1366 | 34.82 | |||
22 | A | 1403 | 1349 | 3.65 | |||
23 | A | 1366 | 1313 | 29.52 | |||
24 | A | 1333 | 1281 | 0.83 | |||
25 | A | 1328 | 1276 | 0.00 | |||
26 | A | 1307 | 1257 | 22.10 | |||
27 | A | 1296 | 1246 | 0.07 | |||
28 | A | 1273 | 1224 | 1.49 | |||
29 | A | 1238 | 1190 | 0.01 | |||
30 | A | 1155 | 1110 | 1.38 | |||
31 | A | 1150 | 1105 | 45.90 | |||
32 | A | 1102 | 1059 | 94.42 | |||
33 | A | 1089 | 1047 | 13.39 | |||
34 | A | 1070 | 1029 | 116.45 | |||
35 | A | 1021 | 981 | 63.53 | |||
36 | A | 987 | 949 | 0.11 | |||
37 | A | 926 | 890 | 1.51 | |||
38 | A | 867 | 834 | 6.99 | |||
39 | A | 864 | 831 | 1.94 | |||
40 | A | 776 | 746 | 1.21 | |||
41 | A | 743 | 715 | 15.82 | |||
42 | A | 644 | 619 | 142.90 | |||
43 | A | 608 | 584 | 18.66 | |||
44 | A | 516 | 496 | 33.94 | |||
45 | A | 498 | 479 | 31.42 | |||
46 | A | 402 | 387 | 1.23 | |||
47 | A | 300 | 289 | 2.67 | |||
48 | A | 229 | 220 | 0.01 | |||
49 | A | 222 | 213 | 2.07 | |||
50 | A | 129 | 124 | 0.02 | |||
51 | A | 109 | 105 | 0.17 | |||
52 | A | 97 | 93 | 0.99 | |||
53 | A | 57 | 55 | 0.13 | |||
54 | A | 34 | 33 | 0.28 |
A | B | C |
---|---|---|
0.23867 | 0.02118 | 0.01981 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.108 | -0.229 | 0.000 |
C2 | 2.762 | 0.526 | -0.000 |
C3 | 1.542 | -0.421 | 0.000 |
C4 | 0.197 | 0.336 | -0.000 |
C5 | -1.007 | -0.623 | 0.000 |
C6 | -2.343 | 0.089 | 0.000 |
O7 | -3.400 | -0.821 | -0.000 |
O8 | -2.545 | 1.312 | -0.000 |
H9 | 4.956 | 0.468 | -0.000 |
H10 | 4.200 | -0.870 | 0.887 |
H11 | 4.200 | -0.871 | -0.887 |
H12 | 2.710 | 1.183 | -0.881 |
H13 | 2.710 | 1.184 | 0.881 |
H14 | 1.596 | -1.079 | 0.883 |
H15 | 1.595 | -1.079 | -0.882 |
H16 | 0.139 | 0.994 | -0.878 |
H17 | 0.139 | 0.994 | 0.878 |
H18 | -0.984 | -1.286 | 0.877 |
H19 | -0.984 | -1.287 | -0.876 |
H20 | -4.264 | -0.348 | -0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5430 | 2.5734 | 3.9519 | 5.1303 | 6.4590 | 7.5312 | 6.8289 | 1.0979 | 1.0989 | 1.0989 | 2.1739 | 2.1739 | 2.7952 | 2.7952 | 4.2444 | 4.2444 | 5.2741 | 5.2741 | 8.3724 | C2 | 1.5430 | 1.5443 | 2.5724 | 3.9405 | 5.1240 | 6.3075 | 5.3649 | 2.1953 | 2.1921 | 2.1921 | 1.1009 | 1.1009 | 2.1712 | 2.1712 | 2.8050 | 2.8050 | 4.2529 | 4.2529 | 7.0798 | C3 | 2.5734 | 1.5443 | 1.5433 | 2.5570 | 3.9181 | 4.9578 | 4.4386 | 3.5285 | 2.8386 | 2.8386 | 2.1714 | 2.1714 | 1.1022 | 1.1022 | 2.1768 | 2.1768 | 2.8103 | 2.8103 | 5.8058 | C4 | 3.9519 | 2.5724 | 1.5433 | 1.5392 | 2.5519 | 3.7782 | 2.9099 | 4.7617 | 4.2746 | 4.2746 | 2.7950 | 2.7950 | 2.1767 | 2.1767 | 1.0987 | 1.0987 | 2.1899 | 2.1899 | 4.5124 | C5 | 5.1303 | 3.9405 | 2.5570 | 1.5392 | 1.5135 | 2.4009 | 2.4712 | 6.0627 | 5.2884 | 5.2884 | 4.2259 | 4.2259 | 2.7859 | 2.7859 | 2.1681 | 2.1681 | 1.0995 | 1.0995 | 3.2680 | C6 | 6.4590 | 5.1240 | 3.9181 | 2.5519 | 1.5135 | 1.3943 | 1.2397 | 7.3096 | 6.6726 | 6.6727 | 5.2451 | 5.2451 | 4.2018 | 4.2018 | 2.7848 | 2.7848 | 2.1227 | 2.1227 | 1.9693 | O7 | 7.5312 | 6.3075 | 4.9578 | 3.7782 | 2.4009 | 1.3943 | 2.2978 | 8.4553 | 7.6520 | 7.6519 | 6.4905 | 6.4906 | 5.0794 | 5.0793 | 4.0735 | 4.0737 | 2.6117 | 2.6114 | 0.9849 | O8 | 6.8289 | 5.3649 | 4.4386 | 2.9099 | 2.4712 | 1.2397 | 2.2978 | 7.5488 | 7.1447 | 7.1447 | 5.3299 | 5.3299 | 4.8618 | 4.8618 | 2.8422 | 2.8422 | 3.1552 | 3.1552 | 2.3891 | H9 | 1.0979 | 2.1953 | 3.5285 | 4.7617 | 6.0627 | 7.3096 | 8.4553 | 7.5488 | 1.7749 | 1.7749 | 2.5171 | 2.5171 | 3.8036 | 3.8036 | 4.9246 | 4.9246 | 6.2560 | 6.2561 | 9.2562 | H10 | 1.0989 | 2.1921 | 2.8386 | 4.2746 | 5.2884 | 6.6726 | 7.6520 | 7.1447 | 1.7749 | 1.7745 | 3.0932 | 2.5378 | 2.6130 | 3.1559 | 4.8044 | 4.4684 | 5.2011 | 5.4919 | 8.5264 | H11 | 1.0989 | 2.1921 | 2.8386 | 4.2746 | 5.2884 | 6.6727 | 7.6519 | 7.1447 | 1.7749 | 1.7745 | 2.5378 | 3.0932 | 3.1559 | 2.6130 | 4.4684 | 4.8044 | 5.4919 | 5.2011 | 8.5262 | H12 | 2.1739 | 1.1009 | 2.1714 | 2.7950 | 4.2259 | 5.2451 | 6.4905 | 5.3299 | 2.5171 | 3.0932 | 2.5378 | 1.7623 | 3.0775 | 2.5221 | 2.5775 | 3.1206 | 4.7789 | 4.4441 | 7.1939 | H13 | 2.1739 | 1.1009 | 2.1714 | 2.7950 | 4.2259 | 5.2451 | 6.4906 | 5.3299 | 2.5171 | 2.5378 | 3.0932 | 1.7623 | 2.5221 | 3.0775 | 3.1206 | 2.5775 | 4.4441 | 4.7789 | 7.1941 | H14 | 2.7952 | 2.1712 | 1.1022 | 2.1767 | 2.7859 | 4.2018 | 5.0794 | 4.8618 | 3.8036 | 2.6130 | 3.1559 | 3.0775 | 2.5221 | 1.7649 | 3.0849 | 2.5332 | 2.5881 | 3.1291 | 5.9703 | H15 | 2.7952 | 2.1712 | 1.1022 | 2.1767 | 2.7859 | 4.2018 | 5.0793 | 4.8618 | 3.8036 | 3.1559 | 2.6130 | 2.5221 | 3.0775 | 1.7649 | 2.5332 | 3.0849 | 3.1290 | 2.5881 | 5.9701 | H16 | 4.2444 | 2.8050 | 2.1768 | 1.0987 | 2.1681 | 2.7848 | 4.0735 | 2.8422 | 4.9246 | 4.8044 | 4.4684 | 2.5775 | 3.1206 | 3.0849 | 2.5332 | 1.7560 | 3.0891 | 2.5427 | 4.6860 | H17 | 4.2444 | 2.8050 | 2.1768 | 1.0987 | 2.1681 | 2.7848 | 4.0737 | 2.8422 | 4.9246 | 4.4684 | 4.8044 | 3.1206 | 2.5775 | 2.5332 | 3.0849 | 1.7560 | 2.5427 | 3.0891 | 4.6862 | H18 | 5.2741 | 4.2529 | 2.8103 | 2.1899 | 1.0995 | 2.1227 | 2.6117 | 3.1552 | 6.2560 | 5.2011 | 5.4919 | 4.7789 | 4.4441 | 2.5881 | 3.1290 | 3.0891 | 2.5427 | 1.7523 | 3.5221 | H19 | 5.2741 | 4.2529 | 2.8103 | 2.1899 | 1.0995 | 2.1227 | 2.6114 | 3.1552 | 6.2561 | 5.4919 | 5.2011 | 4.4441 | 4.7789 | 3.1291 | 2.5881 | 2.5427 | 3.0891 | 1.7523 | 3.5218 | H20 | 8.3724 | 7.0798 | 5.8058 | 4.5124 | 3.2680 | 1.9693 | 0.9849 | 2.3891 | 9.2562 | 8.5264 | 8.5262 | 7.1939 | 7.1941 | 5.9703 | 5.9701 | 4.6860 | 4.6862 | 3.5221 | 3.5218 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.928 | C1 | C2 | H12 | 109.480 | |
C1 | C2 | H13 | 109.480 | C2 | C1 | H9 | 111.336 | |
C2 | C1 | H10 | 111.033 | C2 | C1 | H11 | 111.033 | |
C2 | C3 | C4 | 112.846 | C2 | C3 | H14 | 109.108 | |
C2 | C3 | H15 | 109.108 | C3 | C2 | H12 | 109.199 | |
C3 | C2 | H13 | 109.199 | C3 | C4 | C5 | 112.097 | |
C3 | C4 | H16 | 109.813 | C3 | C4 | H17 | 109.813 | |
C4 | C3 | H14 | 109.598 | C4 | C3 | H15 | 109.598 | |
C4 | C5 | C6 | 113.427 | C4 | C5 | H18 | 111.087 | |
C4 | C5 | H19 | 111.087 | C5 | C4 | H16 | 109.421 | |
C5 | C4 | H17 | 109.421 | C5 | C6 | O7 | 111.244 | |
C5 | C6 | O8 | 127.396 | C6 | C5 | H18 | 107.595 | |
C6 | C5 | H19 | 107.597 | C6 | O7 | H20 | 110.552 | |
O7 | C6 | O8 | 121.360 | H9 | C1 | H10 | 107.793 | |
H9 | C1 | H11 | 107.793 | H10 | C1 | H11 | 107.689 | |
H12 | C2 | H13 | 106.342 | H14 | C3 | H15 | 106.373 | |
H16 | C4 | H17 | 106.096 | H18 | C5 | H19 | 105.662 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.647 | |||
2 | C | -0.310 | |||
3 | C | -0.298 | |||
4 | C | -0.319 | |||
5 | C | -0.443 | |||
6 | C | 0.218 | |||
7 | O | -0.452 | |||
8 | O | -0.261 | |||
9 | H | 0.201 | |||
10 | H | 0.193 | |||
11 | H | 0.193 | |||
12 | H | 0.178 | |||
13 | H | 0.178 | |||
14 | H | 0.166 | |||
15 | H | 0.166 | |||
16 | H | 0.194 | |||
17 | H | 0.194 | |||
18 | H | 0.234 | |||
19 | H | 0.234 | |||
20 | H | 0.383 |
x | y | z | Total | |
---|---|---|---|---|
0.560 | -1.490 | 0.000 | 1.591 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.660 | 0.048 | 0.000 |
y | 0.048 | 9.891 | -0.000 |
z | 0.000 | -0.000 | 7.863 |
<r2> | 521.254 |
---|---|
(<r2>)1/2 | 22.831 |