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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -359.128540 |
Energy at 298.15K | -359.136316 |
HF Energy | -358.809669 |
Nuclear repulsion energy | 148.258844 |
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' | 3141 | 2999 | 0.00 | |||
2 | A' | 3051 | 2913 | 0.00 | |||
3 | A' | 1550 | 1480 | 0.00 | |||
4 | A' | 1369 | 1307 | 0.00 | |||
5 | A' | 678 | 647 | 0.00 | |||
6 | A' | 517 | 494 | 0.00 | |||
7 | A" | 3116 | 2975 | 48.30 | |||
8 | A" | 1555 | 1485 | 7.30 | |||
9 | A" | 828 | 791 | 143.79 | |||
10 | A" | 192 | 184 | 10.36 | |||
11 | A" | 51 | 48 | 0.02 | |||
12 | E' | 3141 | 2999 | 27.14 | |||
12 | E' | 3141 | 2999 | 27.14 | |||
13 | E' | 3050 | 2912 | 8.27 | |||
13 | E' | 3050 | 2912 | 8.27 | |||
14 | E' | 1550 | 1480 | 1.19 | |||
14 | E' | 1550 | 1480 | 1.19 | |||
15 | E' | 1362 | 1300 | 40.47 | |||
15 | E' | 1362 | 1300 | 40.47 | |||
16 | E' | 845 | 807 | 168.94 | |||
16 | E' | 845 | 807 | 168.94 | |||
17 | E' | 666 | 636 | 17.89 | |||
17 | E' | 666 | 636 | 17.89 | |||
18 | E' | 169 | 161 | 4.64 | |||
18 | E' | 169 | 161 | 4.64 | |||
19 | E" | 3116 | 2975 | 0.00 | |||
19 | E" | 3116 | 2975 | 0.00 | |||
20 | E" | 1552 | 1482 | 0.00 | |||
20 | E" | 1552 | 1482 | 0.00 | |||
21 | E" | 663 | 633 | 0.00 | |||
21 | E" | 663 | 633 | 0.00 | |||
22 | E" | 29 | 28 | 0.00 | |||
22 | E" | 29 | 28 | 0.00 |
A | B | C |
---|---|---|
0.15888 | 0.15888 | 0.08312 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 2.009 | 0.000 |
C3 | -1.740 | -1.005 | 0.000 |
C4 | 1.740 | -1.005 | 0.000 |
H5 | -1.015 | 2.424 | 0.000 |
H6 | -1.591 | -2.091 | 0.000 |
H7 | 2.607 | -0.333 | 0.000 |
H8 | 0.526 | 2.403 | 0.882 |
H9 | 0.526 | 2.403 | -0.882 |
H10 | -2.344 | -0.746 | 0.882 |
H11 | -2.344 | -0.746 | -0.882 |
H12 | 1.819 | -1.657 | 0.882 |
H13 | 1.819 | -1.657 | -0.882 |
Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Al1 | 2.0092 | 2.0092 | 2.0092 | 2.6278 | 2.6278 | 2.6278 | 2.6134 | 2.6134 | 2.6134 | 2.6134 | 2.6134 | 2.6134 | C2 | 2.0092 | 3.4800 | 3.4800 | 1.0967 | 4.3983 | 3.5040 | 1.0995 | 1.0995 | 3.7237 | 3.7237 | 4.1863 | 4.1863 | C3 | 2.0092 | 3.4800 | 3.4800 | 3.5040 | 1.0967 | 4.3983 | 4.1863 | 4.1863 | 1.0995 | 1.0995 | 3.7237 | 3.7237 | C4 | 2.0092 | 3.4800 | 3.4800 | 4.3983 | 3.5040 | 1.0967 | 3.7237 | 3.7237 | 4.1863 | 4.1863 | 1.0995 | 1.0995 | H5 | 2.6278 | 1.0967 | 3.5040 | 4.3983 | 4.5514 | 4.5514 | 1.7755 | 1.7755 | 3.5486 | 3.5486 | 5.0458 | 5.0458 | H6 | 2.6278 | 4.3983 | 1.0967 | 3.5040 | 4.5514 | 4.5514 | 5.0458 | 5.0458 | 1.7755 | 1.7755 | 3.5486 | 3.5486 | H7 | 2.6278 | 3.5040 | 4.3983 | 1.0967 | 4.5514 | 4.5514 | 3.5486 | 3.5486 | 5.0458 | 5.0458 | 1.7755 | 1.7755 | H8 | 2.6134 | 1.0995 | 4.1863 | 3.7237 | 1.7755 | 5.0458 | 3.5486 | 1.7630 | 4.2613 | 4.6116 | 4.2613 | 4.6116 | H9 | 2.6134 | 1.0995 | 4.1863 | 3.7237 | 1.7755 | 5.0458 | 3.5486 | 1.7630 | 4.6116 | 4.2613 | 4.6116 | 4.2613 | H10 | 2.6134 | 3.7237 | 1.0995 | 4.1863 | 3.5486 | 1.7755 | 5.0458 | 4.2613 | 4.6116 | 1.7630 | 4.2613 | 4.6116 | H11 | 2.6134 | 3.7237 | 1.0995 | 4.1863 | 3.5486 | 1.7755 | 5.0458 | 4.6116 | 4.2613 | 1.7630 | 4.6116 | 4.2613 | H12 | 2.6134 | 4.1863 | 3.7237 | 1.0995 | 5.0458 | 3.5486 | 1.7755 | 4.2613 | 4.6116 | 4.2613 | 4.6116 | 1.7630 | H13 | 2.6134 | 4.1863 | 3.7237 | 1.0995 | 5.0458 | 3.5486 | 1.7755 | 4.6116 | 4.2613 | 4.6116 | 4.2613 | 1.7630 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | H5 | 112.208 | Al1 | C2 | H8 | 111.014 | |
Al1 | C2 | H9 | 111.014 | Al1 | C3 | H6 | 112.208 | |
Al1 | C3 | H10 | 111.014 | Al1 | C3 | H11 | 111.014 | |
Al1 | C4 | H7 | 112.208 | Al1 | C4 | H12 | 111.014 | |
Al1 | C4 | H13 | 111.014 | C2 | Al1 | C3 | 120.000 | |
C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
H5 | C2 | H8 | 107.888 | H5 | C2 | H9 | 107.888 | |
H6 | C3 | H10 | 107.888 | H6 | C3 | H11 | 107.888 | |
H7 | C4 | H12 | 107.888 | H7 | C4 | H13 | 107.888 | |
H8 | C2 | H9 | 106.592 | H10 | C3 | H11 | 106.592 | |
H12 | C4 | H13 | 106.592 |