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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -116.364711 |
Energy at 298.15K | |
HF Energy | -115.901245 |
Nuclear repulsion energy | 58.957356 |
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 | 1083 | 1042 | ||||
2 | B1 | 874 | 841 | ||||
3 | B2 | 2012 | 1937 | ||||
4 | E | 3238 | 3117 | ||||
5 | E | 3238 | 3117 | ||||
6 | E | 3155 | 3037 | ||||
7 | E | 3154 | 3035 | ||||
8 | E | 1502 | 1446 | ||||
8 | E | 1456 | 1402 | ||||
9 | E | 1019 | 980 | ||||
9 | E | 1018 | 980 | ||||
10 | E | 822 | 791 | ||||
10 | E | 822 | 791 | ||||
11 | E | 329 | 317 | ||||
11 | E | 327 | 315 |
A | B | C |
---|---|---|
4.84450 | 0.29409 | 0.29409 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 0.000 | 1.314 |
C3 | 0.000 | 0.000 | -1.314 |
H4 | 0.000 | 0.929 | 1.874 |
H5 | 0.000 | -0.929 | 1.874 |
H6 | 0.929 | 0.000 | -1.874 |
H7 | -0.929 | 0.000 | -1.874 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3139 | 1.3139 | 2.0913 | 2.0913 | 2.0913 | 2.0913 | C2 | 1.3139 | 2.6277 | 1.0846 | 1.0846 | 3.3201 | 3.3201 | C3 | 1.3139 | 2.6277 | 3.3201 | 3.3201 | 1.0846 | 1.0846 | H4 | 2.0913 | 1.0846 | 3.3201 | 1.8582 | 3.9708 | 3.9708 | H5 | 2.0913 | 1.0846 | 3.3201 | 1.8582 | 3.9708 | 3.9708 | H6 | 2.0913 | 3.3201 | 1.0846 | 3.9708 | 3.9708 | 1.8582 | H7 | 2.0913 | 3.3201 | 1.0846 | 3.9708 | 3.9708 | 1.8582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 121.065 | C1 | C2 | H5 | 121.065 | |
C1 | C3 | H6 | 121.065 | C1 | C3 | H7 | 121.065 | |
C2 | C1 | C3 | 180.000 | H4 | C2 | H5 | 117.870 | |
H6 | C3 | H7 | 117.870 |