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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -231.627797 |
Energy at 298.15K | -231.632257 |
HF Energy | -230.635986 |
Nuclear repulsion energy | 189.365918 |
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' | 3165 | 3046 | 0.00 | |||
2 | A1' | 1910 | 1838 | 0.00 | |||
3 | A1' | 1492 | 1436 | 0.00 | |||
4 | A1' | 793 | 763 | 0.00 | |||
5 | A1" | 723 | 696 | 0.00 | |||
6 | A2' | 3254 | 3132 | 0.00 | |||
7 | A2' | 1112 | 1071 | 0.00 | |||
8 | A2' | 499 | 480 | 0.00 | |||
9 | A2" | 921 | 886 | 113.81 | |||
10 | A2" | 206 | 198 | 8.67 | |||
11 | E' | 3255 | 3132 | 5.20 | |||
11 | E' | 3255 | 3132 | 5.20 | |||
12 | E' | 3164 | 3045 | 8.51 | |||
12 | E' | 3164 | 3045 | 8.51 | |||
13 | E' | 1707 | 1643 | 3.31 | |||
13 | E' | 1707 | 1643 | 3.31 | |||
14 | E' | 1458 | 1403 | 12.63 | |||
14 | E' | 1458 | 1403 | 12.63 | |||
15 | E' | 1139 | 1096 | 4.65 | |||
15 | E' | 1139 | 1096 | 4.65 | |||
16 | E' | 799 | 769 | 11.67 | |||
16 | E' | 799 | 769 | 11.67 | |||
17 | E' | 222 | 214 | 0.01 | |||
17 | E' | 222 | 214 | 0.01 | |||
18 | E" | 911 | 877 | 0.00 | |||
18 | E" | 911 | 877 | 0.00 | |||
19 | E" | 751 | 723 | 0.00 | |||
19 | E" | 751 | 723 | 0.00 | |||
20 | E" | 321 | 309 | 0.00 | |||
20 | E" | 321 | 309 | 0.00 |
A | B | C |
---|---|---|
0.13800 | 0.13800 | 0.06900 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.836 | 0.000 |
C2 | 0.724 | -0.418 | 0.000 |
C3 | -0.724 | -0.418 | 0.000 |
C4 | 0.000 | 2.167 | 0.000 |
C5 | 1.877 | -1.084 | 0.000 |
C6 | -1.877 | -1.084 | 0.000 |
H7 | -0.928 | 2.723 | 0.000 |
H8 | 0.928 | 2.723 | 0.000 |
H9 | 2.822 | -0.558 | 0.000 |
H10 | 1.895 | -2.165 | 0.000 |
H11 | -1.895 | -2.165 | 0.000 |
H12 | -2.822 | -0.558 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4484 | 1.4484 | 1.3309 | 2.6848 | 2.6848 | 2.1028 | 2.1028 | 3.1480 | 3.5493 | 3.5493 | 3.1480 | C2 | 1.4484 | 1.4484 | 2.6848 | 1.3309 | 2.6848 | 3.5493 | 3.1480 | 2.1028 | 2.1028 | 3.1480 | 3.5493 | C3 | 1.4484 | 1.4484 | 2.6848 | 2.6848 | 1.3309 | 3.1480 | 3.5493 | 3.5493 | 3.1480 | 2.1028 | 2.1028 | C4 | 1.3309 | 2.6848 | 2.6848 | 3.7537 | 3.7537 | 1.0816 | 1.0816 | 3.9234 | 4.7284 | 4.7284 | 3.9234 | C5 | 2.6848 | 1.3309 | 2.6848 | 3.7537 | 3.7537 | 4.7284 | 3.9234 | 1.0816 | 1.0816 | 3.9234 | 4.7284 | C6 | 2.6848 | 2.6848 | 1.3309 | 3.7537 | 3.7537 | 3.9234 | 4.7284 | 4.7284 | 3.9234 | 1.0816 | 1.0816 | H7 | 2.1028 | 3.5493 | 3.1480 | 1.0816 | 4.7284 | 3.9234 | 1.8554 | 4.9831 | 5.6446 | 4.9831 | 3.7892 | H8 | 2.1028 | 3.1480 | 3.5493 | 1.0816 | 3.9234 | 4.7284 | 1.8554 | 3.7892 | 4.9831 | 5.6446 | 4.9831 | H9 | 3.1480 | 2.1028 | 3.5493 | 3.9234 | 1.0816 | 4.7284 | 4.9831 | 3.7892 | 1.8554 | 4.9831 | 5.6446 | H10 | 3.5493 | 2.1028 | 3.1480 | 4.7284 | 1.0816 | 3.9234 | 5.6446 | 4.9831 | 1.8554 | 3.7892 | 4.9831 | H11 | 3.5493 | 3.1480 | 2.1028 | 4.7284 | 3.9234 | 1.0816 | 4.9831 | 5.6446 | 4.9831 | 3.7892 | 1.8554 | H12 | 3.1480 | 3.5493 | 2.1028 | 3.9234 | 4.7284 | 1.0816 | 3.7892 | 4.9831 | 5.6446 | 4.9831 | 1.8554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 60.000 | C1 | C2 | C5 | 150.000 | |
C1 | C3 | C2 | 60.000 | C1 | C3 | C6 | 150.000 | |
C1 | C4 | H7 | 120.943 | C1 | C4 | H8 | 120.943 | |
C2 | C1 | C3 | 60.000 | C2 | C1 | C4 | 150.000 | |
C2 | C3 | C6 | 150.000 | C2 | C5 | H9 | 120.943 | |
C2 | C5 | H10 | 120.943 | C3 | C1 | C4 | 150.000 | |
C3 | C2 | C5 | 150.000 | C3 | C6 | H11 | 120.943 | |
C3 | C6 | H12 | 120.943 | H7 | C4 | H8 | 118.115 | |
H9 | C5 | H10 | 118.114 | H11 | C6 | H12 | 118.114 |