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 | -133.294569 |
Energy at 298.15K | -133.300086 |
HF Energy | -132.992084 |
Nuclear repulsion energy | 70.800570 |
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' | 3224 | 3063 | 36.15 | |||
2 | A' | 3132 | 2976 | 25.38 | |||
3 | A' | 3046 | 2894 | 53.02 | |||
4 | A' | 3008 | 2858 | 48.98 | |||
5 | A' | 1663 | 1580 | 14.45 | |||
6 | A' | 1571 | 1493 | 18.38 | |||
7 | A' | 1527 | 1451 | 1.02 | |||
8 | A' | 1497 | 1422 | 6.06 | |||
9 | A' | 1264 | 1201 | 4.52 | |||
10 | A' | 1150 | 1093 | 1.76 | |||
11 | A' | 917 | 871 | 8.97 | |||
12 | A' | 475 | 452 | 5.28 | |||
13 | A" | 3169 | 3011 | 18.52 | |||
14 | A" | 1551 | 1473 | 4.05 | |||
15 | A" | 1169 | 1111 | 0.46 | |||
16 | A" | 1079 | 1025 | 24.64 | |||
17 | A" | 705 | 670 | 0.62 | |||
18 | A" | 216 | 206 | 9.45 |
A | B | C |
---|---|---|
1.71732 | 0.34026 | 0.30009 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.106 | -0.429 | 0.000 |
N2 | 0.000 | 0.569 | 0.000 |
C3 | 1.218 | 0.117 | 0.000 |
H4 | -0.749 | -1.475 | 0.000 |
H5 | -1.724 | -0.258 | 0.889 |
H6 | -1.724 | -0.258 | -0.889 |
H7 | 1.479 | -0.953 | 0.000 |
H8 | 2.043 | 0.828 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4893 | 2.3872 | 1.1056 | 1.0961 | 1.0961 | 2.6371 | 3.3905 | N2 | 1.4893 | 1.2993 | 2.1770 | 2.1089 | 2.1089 | 2.1219 | 2.0597 | C3 | 2.3872 | 1.2993 | 2.5308 | 3.0967 | 3.0967 | 1.1013 | 1.0888 | H4 | 1.1056 | 2.1770 | 2.5308 | 1.7951 | 1.7951 | 2.2881 | 3.6193 | H5 | 1.0961 | 2.1089 | 3.0967 | 1.7951 | 1.7773 | 3.3960 | 4.0206 | H6 | 1.0961 | 2.1089 | 3.0967 | 1.7951 | 1.7773 | 3.3960 | 4.0206 | H7 | 2.6371 | 2.1219 | 1.1013 | 2.2881 | 3.3960 | 3.3960 | 1.8677 | H8 | 3.3905 | 2.0597 | 1.0888 | 3.6193 | 4.0206 | 4.0206 | 1.8677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.594 | N2 | C1 | H4 | 113.226 | |
N2 | C1 | H5 | 108.350 | N2 | C1 | H6 | 108.350 | |
N2 | C3 | H7 | 124.033 | N2 | C3 | H8 | 118.932 | |
H4 | C1 | H5 | 109.236 | H4 | C1 | H6 | 109.236 | |
H5 | C1 | H6 | 108.329 | H7 | C3 | H8 | 117.035 |