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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -196.637802 |
Energy at 298.15K | -196.650726 |
Nuclear repulsion energy | 184.094602 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3123 | 2997 | 41.22 | |||
2 | A1 | 3052 | 2928 | 81.97 | |||
3 | A1 | 3049 | 2925 | 0.50 | |||
4 | A1 | 3034 | 2911 | 1.28 | |||
5 | A1 | 1567 | 1503 | 12.86 | |||
6 | A1 | 1553 | 1490 | 1.51 | |||
7 | A1 | 1539 | 1476 | 0.01 | |||
8 | A1 | 1454 | 1395 | 6.97 | |||
9 | A1 | 1394 | 1337 | 0.49 | |||
10 | A1 | 1182 | 1134 | 2.48 | |||
11 | A1 | 1041 | 999 | 0.34 | |||
12 | A1 | 887 | 851 | 2.22 | |||
13 | A1 | 402 | 386 | 0.01 | |||
14 | A1 | 180 | 172 | 0.09 | |||
15 | A2 | 3123 | 2996 | 0.00 | |||
16 | A2 | 3079 | 2954 | 0.00 | |||
17 | A2 | 1561 | 1498 | 0.00 | |||
18 | A2 | 1371 | 1316 | 0.00 | |||
19 | A2 | 1305 | 1252 | 0.00 | |||
20 | A2 | 1039 | 997 | 0.00 | |||
21 | A2 | 789 | 757 | 0.00 | |||
22 | A2 | 251 | 241 | 0.00 | |||
23 | A2 | 118 | 113 | 0.00 | |||
24 | B1 | 3126 | 2999 | 113.52 | |||
25 | B1 | 3097 | 2972 | 13.33 | |||
26 | B1 | 3062 | 2937 | 0.03 | |||
27 | B1 | 1561 | 1497 | 19.91 | |||
28 | B1 | 1368 | 1312 | 0.35 | |||
29 | B1 | 1232 | 1182 | 0.73 | |||
30 | B1 | 901 | 865 | 3.43 | |||
31 | B1 | 750 | 719 | 8.91 | |||
32 | B1 | 244 | 234 | 0.00 | |||
33 | B1 | 119 | 114 | 0.00 | |||
34 | B2 | 3123 | 2996 | 26.15 | |||
35 | B2 | 3049 | 2925 | 36.24 | |||
36 | B2 | 3044 | 2920 | 0.01 | |||
37 | B2 | 1563 | 1500 | 3.82 | |||
38 | B2 | 1542 | 1479 | 0.56 | |||
39 | B2 | 1457 | 1397 | 6.97 | |||
40 | B2 | 1400 | 1343 | 1.94 | |||
41 | B2 | 1332 | 1278 | 0.01 | |||
42 | B2 | 1089 | 1045 | 8.20 | |||
43 | B2 | 1049 | 1007 | 4.09 | |||
44 | B2 | 933 | 895 | 3.39 | |||
45 | B2 | 404 | 387 | 0.00 |
A | B | C |
---|---|---|
0.55757 | 0.06449 | 0.06112 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.318 |
C2 | 0.000 | 1.282 | -0.535 |
C3 | 0.000 | -1.282 | -0.535 |
C4 | 0.000 | 2.554 | 0.332 |
C5 | 0.000 | -2.554 | 0.332 |
H6 | 0.885 | 0.000 | 0.971 |
H7 | -0.885 | 0.000 | 0.971 |
H8 | 0.884 | 1.280 | -1.188 |
H9 | -0.884 | 1.280 | -1.188 |
H10 | -0.884 | -1.280 | -1.188 |
H11 | 0.884 | -1.280 | -1.188 |
H12 | 0.000 | 3.458 | -0.288 |
H13 | 0.000 | -3.458 | -0.288 |
H14 | -0.888 | 2.579 | 0.976 |
H15 | 0.888 | 2.579 | 0.976 |
H16 | 0.888 | -2.579 | 0.976 |
H17 | -0.888 | -2.579 | 0.976 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5397 | 1.5397 | 2.5538 | 2.5538 | 1.1002 | 1.1002 | 2.1649 | 2.1649 | 2.1649 | 2.1649 | 3.5106 | 3.5106 | 2.8064 | 2.8064 | 2.8064 | 2.8064 | C2 | 1.5397 | 2.5645 | 1.5391 | 3.9328 | 2.1670 | 2.1670 | 1.0993 | 1.0993 | 2.7882 | 2.7882 | 2.1897 | 4.7466 | 2.1806 | 2.1806 | 4.2408 | 4.2408 | C3 | 1.5397 | 2.5645 | 3.9328 | 1.5391 | 2.1670 | 2.1670 | 2.7882 | 2.7882 | 1.0993 | 1.0993 | 4.7466 | 2.1897 | 4.2408 | 4.2408 | 2.1806 | 2.1806 | C4 | 2.5538 | 1.5391 | 3.9328 | 5.1074 | 2.7772 | 2.7772 | 2.1715 | 2.1715 | 4.2180 | 4.2180 | 1.0965 | 6.0436 | 1.0973 | 1.0973 | 5.2490 | 5.2490 | C5 | 2.5538 | 3.9328 | 1.5391 | 5.1074 | 2.7772 | 2.7772 | 4.2180 | 4.2180 | 2.1715 | 2.1715 | 6.0436 | 1.0965 | 5.2490 | 5.2490 | 1.0973 | 1.0973 | H6 | 1.1002 | 2.1670 | 2.1670 | 2.7772 | 2.7772 | 1.7698 | 2.5101 | 3.0710 | 3.0710 | 2.5101 | 3.7850 | 3.7850 | 3.1300 | 2.5794 | 2.5794 | 3.1300 | H7 | 1.1002 | 2.1670 | 2.1670 | 2.7772 | 2.7772 | 1.7698 | 3.0710 | 2.5101 | 2.5101 | 3.0710 | 3.7850 | 3.7850 | 2.5794 | 3.1300 | 3.1300 | 2.5794 | H8 | 2.1649 | 1.0993 | 2.7882 | 2.1715 | 4.2180 | 2.5101 | 3.0710 | 1.7687 | 3.1117 | 2.5602 | 2.5169 | 4.9032 | 3.0844 | 2.5242 | 4.4248 | 4.7666 | H9 | 2.1649 | 1.0993 | 2.7882 | 2.1715 | 4.2180 | 3.0710 | 2.5101 | 1.7687 | 2.5602 | 3.1117 | 2.5169 | 4.9032 | 2.5242 | 3.0844 | 4.7666 | 4.4248 | H10 | 2.1649 | 2.7882 | 1.0993 | 4.2180 | 2.1715 | 3.0710 | 2.5101 | 3.1117 | 2.5602 | 1.7687 | 4.9032 | 2.5169 | 4.4248 | 4.7666 | 3.0844 | 2.5242 | H11 | 2.1649 | 2.7882 | 1.0993 | 4.2180 | 2.1715 | 2.5101 | 3.0710 | 2.5602 | 3.1117 | 1.7687 | 4.9032 | 2.5169 | 4.7666 | 4.4248 | 2.5242 | 3.0844 | H12 | 3.5106 | 2.1897 | 4.7466 | 1.0965 | 6.0436 | 3.7850 | 3.7850 | 2.5169 | 2.5169 | 4.9032 | 4.9032 | 6.9159 | 1.7773 | 1.7773 | 6.2319 | 6.2319 | H13 | 3.5106 | 4.7466 | 2.1897 | 6.0436 | 1.0965 | 3.7850 | 3.7850 | 4.9032 | 4.9032 | 2.5169 | 2.5169 | 6.9159 | 6.2319 | 6.2319 | 1.7773 | 1.7773 | H14 | 2.8064 | 2.1806 | 4.2408 | 1.0973 | 5.2490 | 3.1300 | 2.5794 | 3.0844 | 2.5242 | 4.4248 | 4.7666 | 1.7773 | 6.2319 | 1.7762 | 5.4560 | 5.1588 | H15 | 2.8064 | 2.1806 | 4.2408 | 1.0973 | 5.2490 | 2.5794 | 3.1300 | 2.5242 | 3.0844 | 4.7666 | 4.4248 | 1.7773 | 6.2319 | 1.7762 | 5.1588 | 5.4560 | H16 | 2.8064 | 4.2408 | 2.1806 | 5.2490 | 1.0973 | 2.5794 | 3.1300 | 4.4248 | 4.7666 | 3.0844 | 2.5242 | 6.2319 | 1.7773 | 5.4560 | 5.1588 | 1.7762 | H17 | 2.8064 | 4.2408 | 2.1806 | 5.2490 | 1.0973 | 3.1300 | 2.5794 | 4.7666 | 4.4248 | 2.5242 | 3.0844 | 6.2319 | 1.7773 | 5.1588 | 5.4560 | 1.7762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 112.087 | C1 | C2 | H8 | 109.099 | |
C1 | C2 | H9 | 109.099 | C1 | C3 | C5 | 112.087 | |
C1 | C3 | H10 | 109.099 | C1 | C3 | H11 | 109.099 | |
C2 | C1 | C3 | 112.770 | C2 | C1 | H6 | 109.207 | |
C2 | C1 | H7 | 109.207 | C2 | C4 | H12 | 111.252 | |
C2 | C4 | H14 | 110.489 | C2 | C4 | H15 | 110.489 | |
C3 | C1 | H6 | 109.207 | C3 | C1 | H7 | 109.207 | |
C3 | C5 | H13 | 111.252 | C3 | C5 | H16 | 110.489 | |
C3 | C5 | H17 | 110.489 | C4 | C2 | H8 | 109.654 | |
C4 | C2 | H9 | 109.654 | C5 | C3 | H10 | 109.654 | |
C5 | C3 | H11 | 109.654 | H6 | C1 | H7 | 107.081 | |
H8 | C2 | H9 | 107.118 | H10 | C3 | H11 | 107.118 | |
H12 | C4 | H14 | 108.221 | H12 | C4 | H15 | 108.221 | |
H13 | C5 | H16 | 108.221 | H13 | C5 | H17 | 108.221 | |
H14 | C4 | H15 | 108.065 | H16 | C5 | H17 | 108.065 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.397 | |||
2 | C | -0.428 | |||
3 | C | -0.428 | |||
4 | C | -0.614 | |||
5 | C | -0.614 | |||
6 | H | 0.204 | |||
7 | H | 0.204 | |||
8 | H | 0.208 | |||
9 | H | 0.208 | |||
10 | H | 0.208 | |||
11 | H | 0.208 | |||
12 | H | 0.207 | |||
13 | H | 0.207 | |||
14 | H | 0.207 | |||
15 | H | 0.207 | |||
16 | H | 0.207 | |||
17 | H | 0.207 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.023 | 0.023 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 201.481 |
---|---|
(<r2>)1/2 | 14.194 |