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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -132.876821 |
Energy at 298.15K | -132.880778 |
HF Energy | -132.480721 |
Nuclear repulsion energy | 64.603720 |
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' | 3271 | 3064 | 5.03 | |||
2 | A' | 3146 | 2946 | 5.22 | |||
3 | A' | 3113 | 2915 | 18.22 | |||
4 | A' | 2123 | 1988 | 66.32 | |||
5 | A' | 1538 | 1441 | 10.32 | |||
6 | A' | 1444 | 1352 | 3.51 | |||
7 | A' | 1305 | 1223 | 3.27 | |||
8 | A' | 1105 | 1035 | 11.42 | |||
9 | A' | 955 | 894 | 1.25 | |||
10 | A' | 447 | 419 | 21.73 | |||
11 | A" | 3240 | 3034 | 7.25 | |||
12 | A" | 1541 | 1443 | 9.08 | |||
13 | A" | 1168 | 1094 | 1.06 | |||
14 | A" | 810 | 759 | 6.63 | |||
15 | A" | 204 | 191 | 2.05 |
A | B | C |
---|---|---|
1.92553 | 0.35323 | 0.31600 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.482 | 0.000 |
C2 | -0.823 | -0.780 | 0.000 |
N3 | 1.227 | 0.514 | 0.000 |
H4 | -0.550 | 1.431 | 0.000 |
H5 | -0.175 | -1.650 | 0.000 |
H6 | -1.462 | -0.799 | 0.881 |
H7 | -1.462 | -0.799 | -0.881 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5068 | 1.2273 | 1.0962 | 2.1398 | 2.1344 | 2.1344 | C2 | 1.5068 | 2.4243 | 2.2272 | 1.0855 | 1.0885 | 1.0885 | N3 | 1.2273 | 2.4243 | 1.9991 | 2.5788 | 3.1193 | 3.1193 | H4 | 1.0962 | 2.2272 | 1.9991 | 3.1037 | 2.5652 | 2.5652 | H5 | 2.1398 | 1.0855 | 2.5788 | 3.1037 | 1.7769 | 1.7769 | H6 | 2.1344 | 1.0885 | 3.1193 | 2.5652 | 1.7769 | 1.7628 | H7 | 2.1344 | 1.0885 | 3.1193 | 2.5652 | 1.7769 | 1.7628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.205 | C1 | C2 | H6 | 109.597 | |
C1 | C2 | H7 | 109.597 | C2 | C1 | N3 | 124.610 | |
C2 | C1 | H4 | 116.777 | N3 | C1 | H4 | 118.613 | |
H5 | C2 | H6 | 109.635 | H5 | C2 | H7 | 109.635 | |
H6 | C2 | H7 | 108.139 |