Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -313.299556 |
Energy at 298.15K | -313.316856 |
HF Energy | -313.299556 |
Nuclear repulsion energy | 410.836247 |
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 | 3053 | 2962 | 0.00 | |||
2 | A1 | 3047 | 2956 | 0.00 | |||
3 | A1 | 3026 | 2935 | 0.00 | |||
4 | A1 | 1496 | 1451 | 0.00 | |||
5 | A1 | 1352 | 1311 | 0.00 | |||
6 | A1 | 1252 | 1215 | 0.00 | |||
7 | A1 | 1036 | 1005 | 0.00 | |||
8 | A1 | 922 | 895 | 0.00 | |||
9 | A1 | 795 | 771 | 0.00 | |||
10 | A1 | 637 | 618 | 0.00 | |||
11 | A1 | 54 | 52 | 0.00 | |||
12 | A2 | 3069 | 2977 | 0.01 | |||
13 | A2 | 3044 | 2953 | 181.05 | |||
14 | A2 | 3016 | 2925 | 29.36 | |||
15 | A2 | 1469 | 1425 | 1.37 | |||
16 | A2 | 1370 | 1329 | 3.39 | |||
17 | A2 | 1128 | 1095 | 0.00 | |||
18 | A2 | 991 | 962 | 0.56 | |||
19 | A2 | 805 | 781 | 0.27 | |||
20 | A2 | 786 | 763 | 0.00 | |||
21 | E | 3076 | 2984 | 102.91 | |||
21 | E | 3076 | 2984 | 102.90 | |||
22 | E | 3050 | 2959 | 0.02 | |||
22 | E | 3050 | 2959 | 0.02 | |||
23 | E | 3032 | 2941 | 85.27 | |||
23 | E | 3032 | 2941 | 85.27 | |||
24 | E | 3018 | 2928 | 0.00 | |||
24 | E | 3018 | 2928 | 0.00 | |||
25 | E | 1474 | 1429 | 6.66 | |||
25 | E | 1474 | 1429 | 6.66 | |||
26 | E | 1453 | 1410 | 0.00 | |||
26 | E | 1453 | 1410 | 0.00 | |||
27 | E | 1375 | 1334 | 0.39 | |||
27 | E | 1375 | 1334 | 0.39 | |||
28 | E | 1349 | 1308 | 0.00 | |||
28 | E | 1349 | 1308 | 0.00 | |||
29 | E | 1329 | 1289 | 0.00 | |||
29 | E | 1329 | 1289 | 0.00 | |||
30 | E | 1293 | 1255 | 2.29 | |||
30 | E | 1293 | 1255 | 2.29 | |||
31 | E | 1251 | 1213 | 0.00 | |||
31 | E | 1251 | 1213 | 0.00 | |||
32 | E | 1159 | 1125 | 0.00 | |||
32 | E | 1159 | 1125 | 0.00 | |||
33 | E | 1117 | 1083 | 0.00 | |||
33 | E | 1117 | 1083 | 0.00 | |||
34 | E | 1071 | 1039 | 0.01 | |||
34 | E | 1071 | 1039 | 0.01 | |||
35 | E | 969 | 940 | 0.00 | |||
35 | E | 969 | 940 | 0.00 | |||
36 | E | 879 | 852 | 1.38 | |||
36 | E | 879 | 852 | 1.38 | |||
37 | E | 823 | 799 | 0.85 | |||
37 | E | 823 | 799 | 0.85 | |||
38 | E | 510 | 495 | 0.00 | |||
38 | E | 510 | 495 | 0.00 | |||
39 | E | 374 | 363 | 0.03 | |||
39 | E | 374 | 363 | 0.03 | |||
40 | E | 278 | 269 | 0.00 | |||
40 | E | 278 | 269 | 0.00 |
A | B | C |
---|---|---|
0.08081 | 0.07782 | 0.07782 |
Point Group is D3
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.298 |
C2 | 0.000 | 0.000 | -1.298 |
C3 | -0.002 | 1.451 | 0.779 |
C4 | 1.258 | -0.724 | 0.779 |
C5 | -1.256 | -0.727 | 0.779 |
C6 | 0.002 | 1.451 | -0.779 |
C7 | -1.258 | -0.724 | -0.779 |
C8 | 1.256 | -0.727 | -0.779 |
H9 | 0.000 | 0.000 | 2.401 |
H10 | 0.000 | 0.000 | -2.401 |
H11 | 0.879 | 1.986 | 1.173 |
H12 | -0.887 | 1.981 | 1.168 |
H13 | 1.280 | -1.754 | 1.173 |
H14 | 2.159 | -0.222 | 1.168 |
H15 | -2.159 | -0.232 | 1.173 |
H16 | -1.272 | -1.759 | 1.168 |
H17 | -0.879 | 1.986 | -1.173 |
H18 | 0.887 | 1.981 | -1.168 |
H19 | -1.280 | -1.754 | -1.173 |
H20 | -2.159 | -0.222 | -1.168 |
H21 | 2.159 | -0.232 | -1.173 |
H22 | 1.272 | -1.759 | -1.168 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.5965 | 1.5413 | 1.5413 | 1.5413 | 2.5338 | 2.5338 | 2.5338 | 1.1027 | 3.6993 | 2.1750 | 2.1747 | 2.1750 | 2.1747 | 2.1750 | 2.1747 | 3.2894 | 3.2857 | 3.2894 | 3.2857 | 3.2894 | 3.2857 | C2 | 2.5965 | 2.5338 | 2.5338 | 2.5338 | 1.5413 | 1.5413 | 1.5413 | 3.6993 | 1.1027 | 3.2894 | 3.2857 | 3.2894 | 3.2857 | 3.2894 | 3.2857 | 2.1750 | 2.1747 | 2.1750 | 2.1747 | 2.1750 | 2.1747 | C3 | 1.5413 | 2.5338 | 2.5134 | 2.5134 | 1.5576 | 2.9552 | 2.9586 | 2.1765 | 3.4953 | 1.1029 | 1.1029 | 3.4742 | 2.7610 | 2.7640 | 3.4742 | 2.2051 | 2.2051 | 3.9640 | 3.3533 | 3.3631 | 3.9647 | C4 | 1.5413 | 2.5338 | 2.5134 | 2.5134 | 2.9552 | 2.9586 | 1.5576 | 2.1765 | 3.4953 | 2.7640 | 3.4742 | 1.1029 | 1.1029 | 3.4742 | 2.7610 | 3.9640 | 3.3533 | 3.3631 | 3.9647 | 2.2051 | 2.2051 | C5 | 1.5413 | 2.5338 | 2.5134 | 2.5134 | 2.9586 | 1.5576 | 2.9552 | 2.1765 | 3.4953 | 3.4742 | 2.7610 | 2.7640 | 3.4742 | 1.1029 | 1.1029 | 3.3631 | 3.9647 | 2.2051 | 2.2051 | 3.9640 | 3.3533 | C6 | 2.5338 | 1.5413 | 1.5576 | 2.9552 | 2.9586 | 2.5134 | 2.5134 | 3.4953 | 2.1765 | 2.2051 | 2.2051 | 3.9640 | 3.3533 | 3.3631 | 3.9647 | 1.1029 | 1.1029 | 3.4742 | 2.7610 | 2.7640 | 3.4742 | C7 | 2.5338 | 1.5413 | 2.9552 | 2.9586 | 1.5576 | 2.5134 | 2.5134 | 3.4953 | 2.1765 | 3.9640 | 3.3533 | 3.3631 | 3.9647 | 2.2051 | 2.2051 | 2.7640 | 3.4742 | 1.1029 | 1.1029 | 3.4742 | 2.7610 | C8 | 2.5338 | 1.5413 | 2.9586 | 1.5576 | 2.9552 | 2.5134 | 2.5134 | 3.4953 | 2.1765 | 3.3631 | 3.9647 | 2.2051 | 2.2051 | 3.9640 | 3.3533 | 3.4742 | 2.7610 | 2.7640 | 3.4742 | 1.1029 | 1.1029 | H9 | 1.1027 | 3.6993 | 2.1765 | 2.1765 | 2.1765 | 3.4953 | 3.4953 | 3.4953 | 4.8020 | 2.4947 | 2.4965 | 2.4947 | 2.4965 | 2.4947 | 2.4965 | 4.1816 | 4.1775 | 4.1816 | 4.1775 | 4.1816 | 4.1775 | H10 | 3.6993 | 1.1027 | 3.4953 | 3.4953 | 3.4953 | 2.1765 | 2.1765 | 2.1765 | 4.8020 | 4.1816 | 4.1775 | 4.1816 | 4.1775 | 4.1816 | 4.1775 | 2.4947 | 2.4965 | 2.4947 | 2.4965 | 2.4947 | 2.4965 | H11 | 2.1750 | 3.2894 | 1.1029 | 2.7640 | 3.4742 | 2.2051 | 3.9640 | 3.3631 | 2.4947 | 4.1816 | 1.7661 | 3.7609 | 2.5523 | 3.7609 | 4.3184 | 2.9307 | 2.3408 | 4.9137 | 4.4253 | 3.4723 | 4.4336 | H12 | 2.1747 | 3.2857 | 1.1029 | 3.4742 | 2.7610 | 2.2051 | 3.3533 | 3.9647 | 2.4965 | 4.1775 | 1.7661 | 4.3184 | 3.7600 | 2.5523 | 3.7600 | 2.3408 | 2.9339 | 4.4253 | 3.4541 | 4.4336 | 4.9103 | H13 | 2.1750 | 3.2894 | 3.4742 | 1.1029 | 2.7640 | 3.9640 | 3.3631 | 2.2051 | 2.4947 | 4.1816 | 3.7609 | 4.3184 | 1.7661 | 3.7609 | 2.5523 | 4.9137 | 4.4253 | 3.4723 | 4.4336 | 2.9307 | 2.3408 | H14 | 2.1747 | 3.2857 | 2.7610 | 1.1029 | 3.4742 | 3.3533 | 3.9647 | 2.2051 | 2.4965 | 4.1775 | 2.5523 | 3.7600 | 1.7661 | 4.3184 | 3.7600 | 4.4253 | 3.4541 | 4.4336 | 4.9103 | 2.3408 | 2.9339 | H15 | 2.1750 | 3.2894 | 2.7640 | 3.4742 | 1.1029 | 3.3631 | 2.2051 | 3.9640 | 2.4947 | 4.1816 | 3.7609 | 2.5523 | 3.7609 | 4.3184 | 1.7661 | 3.4723 | 4.4336 | 2.9307 | 2.3408 | 4.9137 | 4.4253 | H16 | 2.1747 | 3.2857 | 3.4742 | 2.7610 | 1.1029 | 3.9647 | 2.2051 | 3.3533 | 2.4965 | 4.1775 | 4.3184 | 3.7600 | 2.5523 | 3.7600 | 1.7661 | 4.4336 | 4.9103 | 2.3408 | 2.9339 | 4.4253 | 3.4541 | H17 | 3.2894 | 2.1750 | 2.2051 | 3.9640 | 3.3631 | 1.1029 | 2.7640 | 3.4742 | 4.1816 | 2.4947 | 2.9307 | 2.3408 | 4.9137 | 4.4253 | 3.4723 | 4.4336 | 1.7661 | 3.7609 | 2.5523 | 3.7609 | 4.3184 | H18 | 3.2857 | 2.1747 | 2.2051 | 3.3533 | 3.9647 | 1.1029 | 3.4742 | 2.7610 | 4.1775 | 2.4965 | 2.3408 | 2.9339 | 4.4253 | 3.4541 | 4.4336 | 4.9103 | 1.7661 | 4.3184 | 3.7600 | 2.5523 | 3.7600 | H19 | 3.2894 | 2.1750 | 3.9640 | 3.3631 | 2.2051 | 3.4742 | 1.1029 | 2.7640 | 4.1816 | 2.4947 | 4.9137 | 4.4253 | 3.4723 | 4.4336 | 2.9307 | 2.3408 | 3.7609 | 4.3184 | 1.7661 | 3.7609 | 2.5523 | H20 | 3.2857 | 2.1747 | 3.3533 | 3.9647 | 2.2051 | 2.7610 | 1.1029 | 3.4742 | 4.1775 | 2.4965 | 4.4253 | 3.4541 | 4.4336 | 4.9103 | 2.3408 | 2.9339 | 2.5523 | 3.7600 | 1.7661 | 4.3184 | 3.7600 | H21 | 3.2894 | 2.1750 | 3.3631 | 2.2051 | 3.9640 | 2.7640 | 3.4742 | 1.1029 | 4.1816 | 2.4947 | 3.4723 | 4.4336 | 2.9307 | 2.3408 | 4.9137 | 4.4253 | 3.7609 | 2.5523 | 3.7609 | 4.3184 | 1.7661 | H22 | 3.2857 | 2.1747 | 3.9647 | 2.2051 | 3.3533 | 3.4742 | 2.7610 | 1.1029 | 4.1775 | 2.4965 | 4.4336 | 4.9103 | 2.3408 | 2.9339 | 4.4253 | 3.4541 | 4.3184 | 3.7600 | 2.5523 | 3.7600 | 1.7661 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 109.695 | C1 | C3 | H11 | 109.568 | |
C1 | C3 | H12 | 109.547 | C1 | C4 | C8 | 109.695 | |
C1 | C4 | H13 | 109.568 | C1 | C4 | H14 | 109.547 | |
C1 | C5 | C7 | 109.695 | C1 | C5 | H15 | 109.568 | |
C1 | C5 | H17 | 73.954 | C2 | C6 | C3 | 109.695 | |
C2 | C6 | H17 | 109.568 | C2 | C6 | H18 | 109.547 | |
C2 | C7 | C5 | 109.695 | C2 | C7 | H19 | 109.568 | |
C2 | C7 | H20 | 109.547 | C2 | C8 | C4 | 109.695 | |
C2 | C8 | H21 | 109.568 | C2 | C8 | H22 | 109.547 | |
C3 | C1 | C4 | 109.246 | C3 | C1 | C5 | 109.246 | |
C3 | C1 | H9 | 109.696 | C3 | C6 | H17 | 110.796 | |
C3 | C6 | H18 | 110.796 | C4 | C1 | C5 | 109.246 | |
C4 | C1 | H9 | 109.696 | C4 | C8 | H21 | 110.796 | |
C4 | C8 | H22 | 110.796 | C5 | C1 | H9 | 109.696 | |
C5 | C7 | H19 | 110.797 | C5 | C7 | H20 | 110.796 | |
C6 | C2 | C7 | 109.246 | C6 | C2 | C8 | 109.246 | |
C6 | C2 | H10 | 109.696 | C6 | C3 | H11 | 110.796 | |
C6 | C3 | H12 | 110.796 | C7 | C2 | C8 | 109.246 | |
C7 | C2 | H10 | 109.696 | C7 | C5 | H15 | 110.796 | |
C7 | C5 | H16 | 110.796 | C8 | C2 | H10 | 109.696 | |
C8 | C4 | H13 | 110.797 | C8 | C4 | H14 | 110.796 | |
H11 | C3 | H12 | 106.380 | H13 | C4 | H14 | 106.380 | |
H15 | C5 | H16 | 106.380 | H17 | C6 | H18 | 106.380 | |
H19 | C7 | H20 | 106.380 | H21 | C8 | H22 | 106.380 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.090 | |||
2 | C | -0.090 | |||
3 | C | 0.059 | |||
4 | C | 0.059 | |||
5 | C | 0.059 | |||
6 | C | 0.059 | |||
7 | C | 0.059 | |||
8 | C | 0.059 | |||
9 | H | -0.044 | |||
10 | H | -0.044 | |||
11 | H | -0.007 | |||
12 | H | -0.007 | |||
13 | H | -0.007 | |||
14 | H | -0.007 | |||
15 | H | -0.007 | |||
16 | H | -0.007 | |||
17 | H | -0.007 | |||
18 | H | -0.007 | |||
19 | H | -0.007 | |||
20 | H | -0.007 | |||
21 | H | -0.007 | |||
22 | H | -0.007 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.184 | 0.000 | 0.000 |
y | 0.000 | 12.184 | 0.000 |
z | 0.000 | 0.000 | 12.199 |
<r2> | 234.989 |
---|---|
(<r2>)1/2 | 15.329 |