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 | -234.273266 |
Energy at 298.15K | -234.285696 |
HF Energy | -234.273266 |
Nuclear repulsion energy | 231.134309 |
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 | 3173 | 3048 | 49.05 | |||
2 | A | 3153 | 3028 | 1.51 | |||
3 | A | 3145 | 3020 | 44.50 | |||
4 | A | 3125 | 3001 | 0.86 | |||
5 | A | 3066 | 2944 | 0.79 | |||
6 | A | 3063 | 2942 | 4.07 | |||
7 | A | 1749 | 1680 | 0.32 | |||
8 | A | 1567 | 1505 | 15.68 | |||
9 | A | 1561 | 1499 | 5.44 | |||
10 | A | 1549 | 1487 | 2.05 | |||
11 | A | 1453 | 1396 | 0.04 | |||
12 | A | 1376 | 1321 | 0.00 | |||
13 | A | 1343 | 1290 | 0.37 | |||
14 | A | 1314 | 1262 | 0.16 | |||
15 | A | 1121 | 1077 | 2.04 | |||
16 | A | 1108 | 1065 | 3.96 | |||
17 | A | 1041 | 999 | 0.86 | |||
18 | A | 1016 | 976 | 0.65 | |||
19 | A | 861 | 827 | 3.08 | |||
20 | A | 801 | 770 | 0.93 | |||
21 | A | 535 | 514 | 0.77 | |||
22 | A | 320 | 308 | 0.00 | |||
23 | A | 212 | 204 | 0.02 | |||
24 | A | 195 | 187 | 0.08 | |||
25 | A | 52 | 50 | 0.00 | |||
26 | B | 3154 | 3029 | 54.71 | |||
27 | B | 3147 | 3022 | 4.84 | |||
28 | B | 3140 | 3015 | 2.30 | |||
29 | B | 3116 | 2993 | 3.06 | |||
30 | B | 3065 | 2944 | 52.48 | |||
31 | B | 3061 | 2940 | 32.38 | |||
32 | B | 1566 | 1504 | 3.92 | |||
33 | B | 1560 | 1499 | 13.00 | |||
34 | B | 1532 | 1472 | 4.86 | |||
35 | B | 1473 | 1415 | 11.71 | |||
36 | B | 1447 | 1390 | 6.52 | |||
37 | B | 1360 | 1306 | 1.94 | |||
38 | B | 1329 | 1277 | 1.42 | |||
39 | B | 1204 | 1156 | 0.52 | |||
40 | B | 1126 | 1081 | 8.86 | |||
41 | B | 1038 | 997 | 3.94 | |||
42 | B | 933 | 896 | 8.69 | |||
43 | B | 838 | 804 | 10.22 | |||
44 | B | 773 | 742 | 43.94 | |||
45 | B | 576 | 553 | 8.18 | |||
46 | B | 375 | 360 | 1.86 | |||
47 | B | 240 | 231 | 0.06 | |||
48 | B | 43 | 41 | 0.13 |
A | B | C |
---|---|---|
0.28070 | 0.05132 | 0.04898 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.010 | 0.668 | 0.858 |
C2 | -0.010 | -0.668 | 0.858 |
C3 | -0.010 | 1.580 | -0.339 |
C4 | 0.010 | -1.580 | -0.339 |
C5 | -1.312 | 2.408 | -0.374 |
C6 | 1.312 | -2.408 | -0.374 |
H7 | 0.009 | 1.184 | 1.819 |
H8 | -0.009 | -1.184 | 1.819 |
H9 | 0.088 | 1.009 | -1.268 |
H10 | -0.088 | -1.009 | -1.268 |
H11 | 0.848 | 2.267 | -0.285 |
H12 | -0.848 | -2.267 | -0.285 |
H13 | -1.312 | 3.104 | -1.222 |
H14 | -2.177 | 1.743 | -0.463 |
H15 | -1.421 | 2.990 | 0.549 |
H16 | 1.312 | -3.104 | -1.222 |
H17 | 2.177 | -1.743 | -0.463 |
H18 | 1.421 | -2.990 | 0.549 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3352 | 1.5056 | 2.5468 | 2.5090 | 3.5601 | 1.0909 | 2.0862 | 2.1554 | 2.7100 | 2.1372 | 3.2639 | 3.4651 | 2.7726 | 2.7449 | 4.4993 | 3.5011 | 3.9322 | C2 | 1.3352 | 2.5468 | 1.5056 | 3.5601 | 2.5090 | 2.0862 | 1.0909 | 2.7100 | 2.1554 | 3.2639 | 2.1372 | 4.4993 | 3.5011 | 3.9322 | 3.4651 | 2.7726 | 2.7449 | C3 | 1.5056 | 2.5468 | 3.1607 | 1.5433 | 4.2019 | 2.1942 | 3.5071 | 1.0953 | 2.7524 | 1.0998 | 3.9376 | 2.1898 | 2.1774 | 2.1833 | 4.9463 | 3.9807 | 4.8704 | C4 | 2.5468 | 1.5056 | 3.1607 | 4.2019 | 1.5433 | 3.5071 | 2.1942 | 2.7524 | 1.0953 | 3.9376 | 1.0998 | 4.9463 | 3.9807 | 4.8704 | 2.1898 | 2.1774 | 2.1833 | C5 | 2.5090 | 3.5601 | 1.5433 | 4.2019 | 5.4847 | 2.8376 | 4.4061 | 2.1718 | 3.7385 | 2.1660 | 4.6988 | 1.0962 | 1.0953 | 1.0967 | 6.1631 | 5.4238 | 6.1203 | C6 | 3.5601 | 2.5090 | 4.2019 | 1.5433 | 5.4847 | 4.4061 | 2.8376 | 3.7385 | 2.1718 | 4.6988 | 2.1660 | 6.1631 | 5.4238 | 6.1203 | 1.0962 | 1.0953 | 1.0967 | H7 | 1.0909 | 2.0862 | 2.1942 | 3.5071 | 2.8376 | 4.4061 | 2.3684 | 3.0935 | 3.7886 | 2.5110 | 4.1317 | 3.8307 | 3.2095 | 2.6298 | 5.4157 | 4.2991 | 4.5856 | H8 | 2.0862 | 1.0909 | 3.5071 | 2.1942 | 4.4061 | 2.8376 | 2.3684 | 3.7886 | 3.0935 | 4.1317 | 2.5110 | 5.4157 | 4.2991 | 4.5856 | 3.8307 | 3.2095 | 2.6298 | H9 | 2.1554 | 2.7100 | 1.0953 | 2.7524 | 2.1718 | 3.7385 | 3.0935 | 3.7886 | 2.0262 | 1.7677 | 3.5460 | 2.5198 | 2.5140 | 3.0828 | 4.2914 | 3.5483 | 4.5904 | H10 | 2.7100 | 2.1554 | 2.7524 | 1.0953 | 3.7385 | 2.1718 | 3.7886 | 3.0935 | 2.0262 | 3.5460 | 1.7677 | 4.2914 | 3.5483 | 4.5904 | 2.5198 | 2.5140 | 3.0828 | H11 | 2.1372 | 3.2639 | 1.0998 | 3.9376 | 2.1660 | 4.6988 | 2.5110 | 4.1317 | 1.7677 | 3.5460 | 4.8402 | 2.4984 | 3.0755 | 2.5234 | 5.4711 | 4.2284 | 5.3530 | H12 | 3.2639 | 2.1372 | 3.9376 | 1.0998 | 4.6988 | 2.1660 | 4.1317 | 2.5110 | 3.5460 | 1.7677 | 4.8402 | 5.4711 | 4.2284 | 5.3530 | 2.4984 | 3.0755 | 2.5234 | H13 | 3.4651 | 4.4993 | 2.1898 | 4.9463 | 1.0962 | 6.1631 | 3.8307 | 5.4157 | 2.5198 | 4.2914 | 2.4984 | 5.4711 | 1.7818 | 1.7779 | 6.7392 | 6.0203 | 6.9090 | H14 | 2.7726 | 3.5011 | 2.1774 | 3.9807 | 1.0953 | 5.4238 | 3.2095 | 4.2991 | 2.5140 | 3.5483 | 3.0755 | 4.2284 | 1.7818 | 1.7751 | 6.0203 | 5.5787 | 6.0311 | H15 | 2.7449 | 3.9322 | 2.1833 | 4.8704 | 1.0967 | 6.1203 | 2.6298 | 4.5856 | 3.0828 | 4.5904 | 2.5234 | 5.3530 | 1.7779 | 1.7751 | 6.9090 | 6.0311 | 6.6203 | H16 | 4.4993 | 3.4651 | 4.9463 | 2.1898 | 6.1631 | 1.0962 | 5.4157 | 3.8307 | 4.2914 | 2.5198 | 5.4711 | 2.4984 | 6.7392 | 6.0203 | 6.9090 | 1.7818 | 1.7779 | H17 | 3.5011 | 2.7726 | 3.9807 | 2.1774 | 5.4238 | 1.0953 | 4.2991 | 3.2095 | 3.5483 | 2.5140 | 4.2284 | 3.0755 | 6.0203 | 5.5787 | 6.0311 | 1.7818 | 1.7751 | H18 | 3.9322 | 2.7449 | 4.8704 | 2.1833 | 6.1203 | 1.0967 | 4.5856 | 2.6298 | 4.5904 | 3.0828 | 5.3530 | 2.5234 | 6.9090 | 6.0311 | 6.6203 | 1.7779 | 1.7751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 127.299 | C1 | C2 | H8 | 118.262 | |
C1 | C3 | C5 | 110.750 | C1 | C3 | H9 | 110.952 | |
C1 | C3 | H11 | 109.239 | C2 | C1 | C3 | 127.299 | |
C2 | C1 | H7 | 118.262 | C2 | C4 | C6 | 110.750 | |
C2 | C4 | H10 | 110.952 | C2 | C4 | H12 | 109.239 | |
C3 | C1 | H7 | 114.410 | C3 | C5 | H13 | 110.988 | |
C3 | C5 | H14 | 110.055 | C3 | C5 | H15 | 110.444 | |
C4 | C2 | H8 | 114.410 | C4 | C6 | H16 | 110.988 | |
C4 | C6 | H17 | 110.055 | C4 | C6 | H18 | 110.444 | |
C5 | C3 | H9 | 109.620 | C5 | C3 | H11 | 108.913 | |
C6 | C4 | H10 | 109.620 | C6 | C4 | H12 | 108.913 | |
H9 | C3 | H11 | 107.280 | H10 | C4 | H12 | 107.280 | |
H13 | C5 | H14 | 108.787 | H13 | C5 | H15 | 108.339 | |
H14 | C5 | H15 | 108.153 | H16 | C6 | H17 | 108.787 | |
H16 | C6 | H18 | 108.339 | H17 | C6 | H18 | 108.153 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.176 | |||
2 | C | -0.176 | |||
3 | C | -0.515 | |||
4 | C | -0.515 | |||
5 | C | -0.617 | |||
6 | C | -0.617 | |||
7 | H | 0.207 | |||
8 | H | 0.207 | |||
9 | H | 0.226 | |||
10 | H | 0.226 | |||
11 | H | 0.229 | |||
12 | H | 0.229 | |||
13 | H | 0.212 | |||
14 | H | 0.222 | |||
15 | H | 0.212 | |||
16 | H | 0.212 | |||
17 | H | 0.222 | |||
18 | H | 0.212 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.176 | 0.176 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.985 | -0.846 | 0.000 |
y | -0.846 | 12.061 | 0.000 |
z | 0.000 | 0.000 | 8.169 |
<r2> | 252.788 |
---|---|
(<r2>)1/2 | 15.899 |