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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -270.595630 |
Energy at 298.15K | -270.605228 |
HF Energy | -270.595630 |
Nuclear repulsion energy | 234.612142 |
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 | 3114 | 3003 | 6.04 | |||
2 | A | 3101 | 2990 | 25.11 | |||
3 | A | 3042 | 2933 | 26.19 | |||
4 | A | 3036 | 2927 | 3.68 | |||
5 | A | 1815 | 1750 | 267.10 | |||
6 | A | 1516 | 1462 | 1.64 | |||
7 | A | 1455 | 1403 | 0.03 | |||
8 | A | 1344 | 1296 | 0.29 | |||
9 | A | 1308 | 1262 | 1.16 | |||
10 | A | 1220 | 1176 | 0.02 | |||
11 | A | 1176 | 1134 | 0.59 | |||
12 | A | 1035 | 998 | 0.76 | |||
13 | A | 965 | 931 | 0.15 | |||
14 | A | 895 | 863 | 0.36 | |||
15 | A | 812 | 783 | 1.56 | |||
16 | A | 711 | 686 | 1.44 | |||
17 | A | 568 | 547 | 5.74 | |||
18 | A | 229 | 221 | 0.14 | |||
19 | B | 3115 | 3003 | 25.77 | |||
20 | B | 3106 | 2994 | 33.34 | |||
21 | B | 3048 | 2939 | 45.01 | |||
22 | B | 3035 | 2927 | 7.40 | |||
23 | B | 1502 | 1448 | 5.06 | |||
24 | B | 1455 | 1403 | 21.59 | |||
25 | B | 1344 | 1296 | 2.22 | |||
26 | B | 1299 | 1252 | 7.63 | |||
27 | B | 1256 | 1211 | 1.78 | |||
28 | B | 1169 | 1127 | 6.46 | |||
29 | B | 1155 | 1113 | 66.34 | |||
30 | B | 970 | 936 | 10.49 | |||
31 | B | 926 | 893 | 0.91 | |||
32 | B | 844 | 814 | 9.96 | |||
33 | B | 588 | 567 | 2.55 | |||
34 | B | 471 | 454 | 4.94 | |||
35 | B | 451 | 435 | 3.73 | |||
36 | B | 105 | 101 | 5.95 |
A | B | C |
---|---|---|
0.21983 | 0.11094 | 0.07958 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 2.139 |
C2 | 0.000 | 0.000 | 0.924 |
C3 | 0.000 | 1.244 | 0.031 |
C4 | 0.000 | -1.244 | 0.031 |
C5 | 0.296 | 0.715 | -1.383 |
C6 | -0.296 | -0.715 | -1.383 |
H7 | -1.006 | 1.683 | 0.089 |
H8 | 1.006 | -1.683 | 0.089 |
H9 | 0.699 | 1.995 | 0.410 |
H10 | -0.699 | -1.995 | 0.410 |
H11 | -0.121 | 1.344 | -2.174 |
H12 | 0.121 | -1.344 | -2.174 |
H13 | 1.381 | 0.667 | -1.544 |
H14 | -1.381 | -0.667 | -1.544 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2144 | 2.4473 | 2.4473 | 3.6059 | 3.6059 | 2.8365 | 2.8365 | 2.7311 | 2.7311 | 4.5194 | 4.5194 | 3.9889 | 3.9889 | C2 | 1.2144 | 1.5314 | 1.5314 | 2.4338 | 2.4338 | 2.1314 | 2.1314 | 2.1756 | 2.1756 | 3.3799 | 3.3799 | 2.9056 | 2.9056 | C3 | 2.4473 | 1.5314 | 2.4877 | 1.5385 | 2.4342 | 1.0994 | 3.0958 | 1.0936 | 3.3348 | 2.2111 | 3.4026 | 2.1725 | 2.8349 | C4 | 2.4473 | 1.5314 | 2.4877 | 2.4342 | 1.5385 | 3.0958 | 1.0994 | 3.3348 | 1.0936 | 3.4026 | 2.2111 | 2.8349 | 2.1725 | C5 | 3.6059 | 2.4338 | 1.5385 | 2.4342 | 1.5482 | 2.1912 | 2.9025 | 2.2389 | 3.3982 | 1.0938 | 2.2132 | 1.0974 | 2.1790 | C6 | 3.6059 | 2.4338 | 2.4342 | 1.5385 | 1.5482 | 2.9025 | 2.1912 | 3.3982 | 2.2389 | 2.2132 | 1.0938 | 2.1790 | 1.0974 | H7 | 2.8365 | 2.1314 | 1.0994 | 3.0958 | 2.1912 | 2.9025 | 3.9221 | 1.7629 | 3.7047 | 2.4540 | 3.9448 | 3.0655 | 2.8862 | H8 | 2.8365 | 2.1314 | 3.0958 | 1.0994 | 2.9025 | 2.1912 | 3.9221 | 3.7047 | 1.7629 | 3.9448 | 2.4540 | 2.8862 | 3.0655 | H9 | 2.7311 | 2.1756 | 1.0936 | 3.3348 | 2.2389 | 3.3982 | 1.7629 | 3.7047 | 4.2276 | 2.7879 | 4.2614 | 2.4582 | 3.9019 | H10 | 2.7311 | 2.1756 | 3.3348 | 1.0936 | 3.3982 | 2.2389 | 3.7047 | 1.7629 | 4.2276 | 4.2614 | 2.7879 | 3.9019 | 2.4582 | H11 | 4.5194 | 3.3799 | 2.2111 | 3.4026 | 1.0938 | 2.2132 | 2.4540 | 3.9448 | 2.7879 | 4.2614 | 2.6995 | 1.7643 | 2.4552 | H12 | 4.5194 | 3.3799 | 3.4026 | 2.2111 | 2.2132 | 1.0938 | 3.9448 | 2.4540 | 4.2614 | 2.7879 | 2.6995 | 2.4552 | 1.7643 | H13 | 3.9889 | 2.9056 | 2.1725 | 2.8349 | 1.0974 | 2.1790 | 3.0655 | 2.8862 | 2.4582 | 3.9019 | 1.7643 | 2.4552 | 3.0666 | H14 | 3.9889 | 2.9056 | 2.8349 | 2.1725 | 2.1790 | 1.0974 | 2.8862 | 3.0655 | 3.9019 | 2.4582 | 2.4552 | 1.7643 | 3.0666 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 125.682 | O1 | C2 | C4 | 125.682 | |
C2 | C3 | C5 | 104.893 | C2 | C3 | H7 | 107.087 | |
C2 | C3 | H9 | 110.851 | C2 | C4 | C6 | 104.893 | |
C2 | C4 | H8 | 107.087 | C2 | C4 | H10 | 110.851 | |
C3 | C2 | C4 | 108.635 | C3 | C5 | C6 | 104.108 | |
C3 | C5 | H11 | 113.194 | C3 | C5 | H13 | 109.881 | |
C4 | C6 | C5 | 104.108 | C4 | C6 | H12 | 113.194 | |
C4 | C6 | H14 | 109.881 | C5 | C3 | H7 | 111.239 | |
C5 | C3 | H9 | 115.512 | C5 | C6 | H12 | 112.660 | |
C5 | C6 | H14 | 109.722 | C6 | C4 | H8 | 111.239 | |
C6 | C4 | H10 | 115.512 | C6 | C5 | H11 | 112.660 | |
C6 | C5 | H13 | 109.722 | H7 | C3 | H9 | 107.002 | |
H8 | C4 | H10 | 107.002 | H11 | C5 | H13 | 107.260 | |
H12 | C6 | H14 | 107.260 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.443 | |||
2 | C | 0.128 | |||
3 | C | -0.180 | |||
4 | C | -0.180 | |||
5 | C | -0.307 | |||
6 | C | -0.307 | |||
7 | H | 0.176 | |||
8 | H | 0.176 | |||
9 | H | 0.172 | |||
10 | H | 0.172 | |||
11 | H | 0.145 | |||
12 | H | 0.145 | |||
13 | H | 0.152 | |||
14 | H | 0.152 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -3.331 | 3.331 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.133 | 0.071 | 0.000 |
y | 0.071 | 8.991 | 0.000 |
z | 0.000 | 0.000 | 9.762 |
<r2> | 154.340 |
---|---|
(<r2>)1/2 | 12.423 |