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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -95.618683 |
Energy at 298.15K | -95.624365 |
HF Energy | -95.250470 |
Nuclear repulsion energy | 42.085364 |
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' | 3582 | 3350 | 0.10 | |||
2 | A' | 3140 | 2936 | 38.56 | |||
3 | A' | 3053 | 2856 | 75.99 | |||
4 | A' | 1687 | 1578 | 27.12 | |||
5 | A' | 1528 | 1429 | 6.70 | |||
6 | A' | 1501 | 1404 | 2.62 | |||
7 | A' | 1214 | 1136 | 13.08 | |||
8 | A' | 1093 | 1022 | 10.07 | |||
9 | A' | 895 | 837 | 161.26 | |||
10 | A" | 3667 | 3429 | 0.26 | |||
11 | A" | 3178 | 2972 | 33.67 | |||
12 | A" | 1546 | 1446 | 2.67 | |||
13 | A" | 1385 | 1295 | 0.00 | |||
14 | A" | 995 | 930 | 0.26 | |||
15 | A" | 327 | 306 | 40.27 |
A | B | C |
---|---|---|
3.47337 | 0.76266 | 0.73291 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.050 | 0.705 | 0.000 |
N2 | 0.050 | -0.758 | 0.000 |
H3 | -0.944 | 1.164 | 0.000 |
H4 | 0.587 | 1.062 | 0.877 |
H5 | 0.587 | 1.062 | -0.877 |
H6 | -0.442 | -1.106 | -0.810 |
H7 | -0.442 | -1.106 | 0.810 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4623 | 1.0954 | 1.0890 | 1.0890 | 2.0435 | 2.0435 | N2 | 1.4623 | 2.1641 | 2.0904 | 2.0904 | 1.0099 | 1.0099 | H3 | 1.0954 | 2.1641 | 1.7677 | 1.7677 | 2.4621 | 2.4621 | H4 | 1.0890 | 2.0904 | 1.7677 | 1.7547 | 2.9337 | 2.4005 | H5 | 1.0890 | 2.0904 | 1.7677 | 1.7547 | 2.4005 | 2.9337 | H6 | 2.0435 | 1.0099 | 2.4621 | 2.9337 | 2.4005 | 1.6208 | H7 | 2.0435 | 1.0099 | 2.4621 | 2.4005 | 2.9337 | 1.6208 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.148 | C1 | N2 | H7 | 110.148 | |
N2 | C1 | H3 | 114.823 | N2 | C1 | H4 | 109.166 | |
N2 | C1 | H5 | 109.166 | H3 | C1 | H4 | 108.041 | |
H3 | C1 | H5 | 108.041 | H4 | C1 | H5 | 107.349 | |
H6 | N2 | H7 | 106.726 |