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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -23.894500 |
Energy at 298.15K | -23.902119 |
HF Energy | -23.581007 |
Nuclear repulsion energy | 55.211025 |
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' | 3057 | 2984 | 0.00 | |||
2 | A' | 2938 | 2867 | 0.00 | |||
3 | A' | 1474 | 1438 | 0.00 | |||
4 | A' | 1322 | 1290 | 0.00 | |||
5 | A' | 652 | 636 | 0.00 | |||
6 | A' | 495 | 483 | 0.00 | |||
7 | A" | 3029 | 2957 | 85.34 | |||
8 | A" | 1471 | 1436 | 15.36 | |||
9 | A" | 794 | 775 | 108.34 | |||
10 | A" | 187 | 182 | 10.29 | |||
11 | A" | 40 | 39 | 0.01 | |||
12 | E' | 3058 | 2985 | 49.64 | |||
12 | E' | 3058 | 2985 | 49.64 | |||
13 | E' | 2936 | 2866 | 33.45 | |||
13 | E' | 2936 | 2866 | 33.45 | |||
14 | E' | 1472 | 1436 | 3.77 | |||
14 | E' | 1472 | 1436 | 3.77 | |||
15 | E' | 1317 | 1285 | 54.47 | |||
15 | E' | 1317 | 1285 | 54.47 | |||
16 | E' | 818 | 799 | 151.95 | |||
16 | E' | 818 | 799 | 151.95 | |||
17 | E' | 640 | 625 | 30.30 | |||
17 | E' | 640 | 625 | 30.30 | |||
18 | E' | 158 | 154 | 6.31 | |||
18 | E' | 158 | 154 | 6.31 | |||
19 | E" | 3029 | 2957 | 0.00 | |||
19 | E" | 3029 | 2957 | 0.00 | |||
20 | E" | 1471 | 1435 | 0.00 | |||
20 | E" | 1471 | 1435 | 0.00 | |||
21 | E" | 623 | 608 | 0.00 | |||
21 | E" | 623 | 608 | 0.00 | |||
22 | E" | 34 | 33 | 0.00 | |||
22 | E" | 34 | 33 | 0.00 |
A | B | C |
---|---|---|
0.15974 | 0.15974 | 0.08363 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 2.000 | 0.000 |
C3 | -1.732 | -1.000 | 0.000 |
C4 | 1.732 | -1.000 | 0.000 |
H5 | -1.019 | 2.427 | 0.000 |
H6 | -1.592 | -2.096 | 0.000 |
H7 | 2.611 | -0.331 | 0.000 |
H8 | 0.532 | 2.401 | 0.886 |
H9 | 0.532 | 2.401 | -0.886 |
H10 | -2.346 | -0.740 | 0.886 |
H11 | -2.346 | -0.740 | -0.886 |
H12 | 1.814 | -1.661 | 0.886 |
H13 | 1.814 | -1.661 | -0.886 |
Al1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Al1 | 2.0004 | 2.0004 | 2.0004 | 2.6320 | 2.6320 | 2.6320 | 2.6142 | 2.6142 | 2.6142 | 2.6142 | 2.6142 | 2.6142 | C2 | 2.0004 | 3.4647 | 3.4647 | 1.1048 | 4.3948 | 3.5002 | 1.1082 | 1.1082 | 3.7144 | 3.7144 | 4.1811 | 4.1811 | C3 | 2.0004 | 3.4647 | 3.4647 | 3.5002 | 1.1048 | 4.3948 | 4.1811 | 4.1811 | 1.1082 | 1.1082 | 3.7144 | 3.7144 | C4 | 2.0004 | 3.4647 | 3.4647 | 4.3948 | 3.5002 | 1.1048 | 3.7144 | 3.7144 | 4.1811 | 4.1811 | 1.1082 | 1.1082 | H5 | 2.6320 | 1.1048 | 3.5002 | 4.3948 | 4.5588 | 4.5588 | 1.7863 | 1.7863 | 3.5457 | 3.5457 | 5.0519 | 5.0519 | H6 | 2.6320 | 4.3948 | 1.1048 | 3.5002 | 4.5588 | 4.5588 | 5.0519 | 5.0519 | 1.7863 | 1.7863 | 3.5457 | 3.5457 | H7 | 2.6320 | 3.5002 | 4.3948 | 1.1048 | 4.5588 | 4.5588 | 3.5457 | 3.5457 | 5.0519 | 5.0519 | 1.7863 | 1.7863 | H8 | 2.6142 | 1.1082 | 4.1811 | 3.7144 | 1.7863 | 5.0519 | 3.5457 | 1.7714 | 4.2602 | 4.6138 | 4.2602 | 4.6138 | H9 | 2.6142 | 1.1082 | 4.1811 | 3.7144 | 1.7863 | 5.0519 | 3.5457 | 1.7714 | 4.6138 | 4.2602 | 4.6138 | 4.2602 | H10 | 2.6142 | 3.7144 | 1.1082 | 4.1811 | 3.5457 | 1.7863 | 5.0519 | 4.2602 | 4.6138 | 1.7714 | 4.2602 | 4.6138 | H11 | 2.6142 | 3.7144 | 1.1082 | 4.1811 | 3.5457 | 1.7863 | 5.0519 | 4.6138 | 4.2602 | 1.7714 | 4.6138 | 4.2602 | H12 | 2.6142 | 4.1811 | 3.7144 | 1.1082 | 5.0519 | 3.5457 | 1.7863 | 4.2602 | 4.6138 | 4.2602 | 4.6138 | 1.7714 | H13 | 2.6142 | 4.1811 | 3.7144 | 1.1082 | 5.0519 | 3.5457 | 1.7863 | 4.6138 | 4.2602 | 4.6138 | 4.2602 | 1.7714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | C2 | H5 | 112.696 | Al1 | C2 | H8 | 111.218 | |
Al1 | C2 | H9 | 111.218 | Al1 | C3 | H6 | 112.696 | |
Al1 | C3 | H10 | 111.218 | Al1 | C3 | H11 | 111.218 | |
Al1 | C4 | H7 | 112.696 | Al1 | C4 | H12 | 111.218 | |
Al1 | C4 | H13 | 111.218 | C2 | Al1 | C3 | 120.000 | |
C2 | Al1 | C4 | 120.000 | C3 | Al1 | C4 | 120.000 | |
H5 | C2 | H8 | 107.643 | H5 | C2 | H9 | 107.643 | |
H6 | C3 | H10 | 107.643 | H6 | C3 | H11 | 107.643 | |
H7 | C4 | H12 | 107.643 | H7 | C4 | H13 | 107.643 | |
H8 | C2 | H9 | 106.110 | H10 | C3 | H11 | 106.110 | |
H12 | C4 | H13 | 106.110 |