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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -133.579909 |
Energy at 298.15K | -133.586117 |
Nuclear repulsion energy | 75.987385 |
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' | 3542 | 3380 | 0.03 | |||
2 | A' | 3238 | 3090 | 36.00 | |||
3 | A' | 3147 | 3002 | 13.25 | |||
4 | A' | 1558 | 1486 | 1.25 | |||
5 | A' | 1318 | 1258 | 5.95 | |||
6 | A' | 1268 | 1210 | 14.34 | |||
7 | A' | 1151 | 1098 | 4.34 | |||
8 | A' | 1028 | 980 | 10.78 | |||
9 | A' | 898 | 857 | 50.61 | |||
10 | A' | 794 | 757 | 22.09 | |||
11 | A" | 3225 | 3077 | 0.56 | |||
12 | A" | 3139 | 2995 | 27.84 | |||
13 | A" | 1523 | 1453 | 0.00 | |||
14 | A" | 1302 | 1242 | 9.20 | |||
15 | A" | 1179 | 1124 | 2.55 | |||
16 | A" | 1136 | 1084 | 2.15 | |||
17 | A" | 937 | 894 | 12.27 | |||
18 | A" | 885 | 845 | 0.31 |
A | B | C |
---|---|---|
0.76214 | 0.70467 | 0.44742 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.039 | 0.877 | 0.000 |
H2 | 0.904 | 1.258 | 0.000 |
C3 | -0.039 | -0.398 | 0.744 |
C4 | -0.039 | -0.398 | -0.744 |
H5 | -0.958 | -0.609 | 1.282 |
H6 | 0.874 | -0.703 | 1.251 |
H7 | -0.958 | -0.609 | -1.282 |
H8 | 0.874 | -0.703 | -1.251 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.0168 | 1.4758 | 1.4758 | 2.1674 | 2.2122 | 2.1674 | 2.2122 | H2 | 1.0168 | 2.0456 | 2.0456 | 2.9322 | 2.3266 | 2.9322 | 2.3266 | C3 | 1.4758 | 2.0456 | 1.4872 | 1.0860 | 1.0878 | 2.2347 | 2.2146 | C4 | 1.4758 | 2.0456 | 1.4872 | 2.2347 | 2.2146 | 1.0860 | 1.0878 | H5 | 2.1674 | 2.9322 | 1.0860 | 2.2347 | 1.8341 | 2.5649 | 3.1275 | H6 | 2.2122 | 2.3266 | 1.0878 | 2.2146 | 1.8341 | 3.1275 | 2.5021 | H7 | 2.1674 | 2.9322 | 2.2347 | 1.0860 | 2.5649 | 3.1275 | 1.8341 | H8 | 2.2122 | 2.3266 | 2.2146 | 1.0878 | 3.1275 | 2.5021 | 1.8341 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C4 | 59.743 | N1 | C3 | H5 | 114.716 | |
N1 | C3 | H6 | 118.510 | N1 | C4 | C3 | 59.743 | |
N1 | C4 | H7 | 114.716 | N1 | C4 | H8 | 118.510 | |
H2 | N1 | C3 | 108.911 | H2 | N1 | C4 | 108.911 | |
C3 | N1 | C4 | 60.514 | C3 | C4 | H7 | 119.746 | |
C3 | C4 | H8 | 117.806 | C4 | C3 | H5 | 119.746 | |
C4 | C3 | H6 | 117.806 | H5 | C3 | H6 | 115.074 | |
H7 | C4 | H8 | 115.074 |