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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -194.676023 |
Energy at 298.15K | |
HF Energy | -193.918152 |
Nuclear repulsion energy | 178.429589 |
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' | 3181 | 2991 | 0.00 | |||
2 | A1' | 3112 | 2927 | 0.00 | |||
3 | A1' | 1559 | 1466 | 0.00 | |||
4 | A1' | 1149 | 1080 | 0.00 | |||
5 | A1' | 932 | 876 | 0.00 | |||
6 | A1" | 1007 | 947 | 0.00 | |||
7 | A2' | 3177 | 2987 | 0.00 | |||
8 | A2' | 961 | 903 | 0.00 | |||
9 | A2" | 3173 | 2984 | 103.32 | |||
10 | A2" | 1281 | 1204 | 28.61 | |||
11 | A2" | 865 | 813 | 4.30 | |||
12 | E' | 3182 | 2992 | 59.04 | |||
12 | E' | 3182 | 2992 | 59.04 | |||
13 | E' | 3106 | 2921 | 67.69 | |||
13 | E' | 3106 | 2921 | 67.69 | |||
14 | E' | 1509 | 1419 | 0.09 | |||
14 | E' | 1509 | 1419 | 0.09 | |||
15 | E' | 1287 | 1210 | 1.53 | |||
15 | E' | 1287 | 1210 | 1.53 | |||
16 | E' | 1126 | 1058 | 0.60 | |||
16 | E' | 1126 | 1058 | 0.60 | |||
17 | E' | 922 | 867 | 0.41 | |||
17 | E' | 922 | 867 | 0.41 | |||
18 | E' | 543 | 510 | 0.22 | |||
18 | E' | 543 | 510 | 0.22 | |||
19 | E" | 1224 | 1151 | 0.00 | |||
19 | E" | 1224 | 1151 | 0.00 | |||
20 | E" | 1169 | 1099 | 0.00 | |||
20 | E" | 1169 | 1099 | 0.00 | |||
21 | E" | 1037 | 975 | 0.00 | |||
21 | E" | 1037 | 975 | 0.00 | |||
22 | E" | 812 | 764 | 0.00 | |||
22 | E" | 812 | 764 | 0.00 |
A | B | C |
---|---|---|
0.23833 | 0.23833 | 0.20660 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.947 |
C2 | 0.000 | 1.243 | 0.000 |
C3 | 1.077 | -0.622 | 0.000 |
C4 | -1.077 | -0.622 | 0.000 |
C5 | 0.000 | 0.000 | -0.947 |
H6 | 0.000 | 0.000 | 2.045 |
H7 | 0.000 | 0.000 | -2.045 |
H8 | 0.912 | 1.861 | 0.000 |
H9 | -0.912 | 1.861 | 0.000 |
H10 | 1.156 | -1.720 | 0.000 |
H11 | 2.067 | -0.141 | 0.000 |
H12 | -2.067 | -0.141 | 0.000 |
H13 | -1.156 | -1.720 | 0.000 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5624 | 1.5624 | 1.5624 | 1.8930 | 1.0987 | 2.9918 | 2.2782 | 2.2782 | 2.2782 | 2.2782 | 2.2782 | 2.2782 | C2 | 1.5624 | 2.1531 | 2.1531 | 1.5624 | 2.3934 | 2.3934 | 1.1015 | 1.1015 | 3.1806 | 2.4878 | 2.4878 | 3.1806 | C3 | 1.5624 | 2.1531 | 2.1531 | 1.5624 | 2.3934 | 2.3934 | 2.4878 | 3.1806 | 1.1015 | 1.1015 | 3.1806 | 2.4878 | C4 | 1.5624 | 2.1531 | 2.1531 | 1.5624 | 2.3934 | 2.3934 | 3.1806 | 2.4878 | 2.4878 | 3.1806 | 1.1015 | 1.1015 | C5 | 1.8930 | 1.5624 | 1.5624 | 1.5624 | 2.9918 | 1.0987 | 2.2782 | 2.2782 | 2.2782 | 2.2782 | 2.2782 | 2.2782 | H6 | 1.0987 | 2.3934 | 2.3934 | 2.3934 | 2.9918 | 4.0905 | 2.9116 | 2.9116 | 2.9116 | 2.9116 | 2.9116 | 2.9116 | H7 | 2.9918 | 2.3934 | 2.3934 | 2.3934 | 1.0987 | 4.0905 | 2.9116 | 2.9116 | 2.9116 | 2.9116 | 2.9116 | 2.9116 | H8 | 2.2782 | 1.1015 | 2.4878 | 3.1806 | 2.2782 | 2.9116 | 2.9116 | 1.8239 | 3.5893 | 2.3111 | 3.5893 | 4.1350 | H9 | 2.2782 | 1.1015 | 3.1806 | 2.4878 | 2.2782 | 2.9116 | 2.9116 | 1.8239 | 4.1350 | 3.5893 | 2.3111 | 3.5893 | H10 | 2.2782 | 3.1806 | 1.1015 | 2.4878 | 2.2782 | 2.9116 | 2.9116 | 3.5893 | 4.1350 | 1.8239 | 3.5893 | 2.3111 | H11 | 2.2782 | 2.4878 | 1.1015 | 3.1806 | 2.2782 | 2.9116 | 2.9116 | 2.3111 | 3.5893 | 1.8239 | 4.1350 | 3.5893 | H12 | 2.2782 | 2.4878 | 3.1806 | 1.1015 | 2.2782 | 2.9116 | 2.9116 | 3.5893 | 2.3111 | 3.5893 | 4.1350 | 1.8239 | H13 | 2.2782 | 3.1806 | 2.4878 | 1.1015 | 2.2782 | 2.9116 | 2.9116 | 4.1350 | 3.5893 | 2.3111 | 3.5893 | 1.8239 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 74.574 | C1 | C2 | H8 | 116.501 | |
C1 | C2 | H9 | 116.501 | C1 | C3 | C5 | 74.574 | |
C1 | C3 | H10 | 116.501 | C1 | C3 | H11 | 116.501 | |
C1 | C4 | C5 | 74.574 | C1 | C4 | H12 | 116.501 | |
C1 | C4 | H13 | 116.501 | C2 | C1 | C3 | 87.105 | |
C2 | C1 | C4 | 87.105 | C2 | C1 | H6 | 127.287 | |
C2 | C5 | C3 | 87.105 | C2 | C5 | C4 | 87.105 | |
C2 | C5 | H7 | 127.287 | C3 | C1 | C4 | 87.105 | |
C3 | C1 | H6 | 127.287 | C3 | C5 | C4 | 87.105 | |
C3 | C5 | H7 | 127.287 | C4 | C1 | H6 | 127.287 | |
C4 | C5 | H7 | 127.287 | C5 | C2 | H8 | 116.501 | |
C5 | C2 | H9 | 116.501 | C5 | C3 | H10 | 116.501 | |
C5 | C3 | H11 | 116.501 | C5 | C4 | H12 | 116.501 | |
C5 | C4 | H13 | 116.501 | H8 | C2 | H9 | 111.773 | |
H10 | C3 | H11 | 111.773 | H12 | C4 | H13 | 111.773 |