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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -187.920935 |
Energy at 298.15K | -187.925783 |
HF Energy | -187.719293 |
Nuclear repulsion energy | 102.718154 |
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' | 3499 | 3354 | 0.95 | |||
2 | A' | 3090 | 2962 | 12.27 | |||
3 | A' | 2279 | 2184 | 0.03 | |||
4 | A' | 1670 | 1600 | 17.89 | |||
5 | A' | 1461 | 1401 | 5.84 | |||
6 | A' | 1364 | 1307 | 13.51 | |||
7 | A' | 1133 | 1086 | 12.89 | |||
8 | A' | 958 | 918 | 134.76 | |||
9 | A' | 864 | 828 | 38.29 | |||
10 | A' | 568 | 544 | 9.05 | |||
11 | A' | 211 | 203 | 10.18 | |||
12 | A" | 3580 | 3431 | 3.38 | |||
13 | A" | 3139 | 3008 | 4.58 | |||
14 | A" | 1396 | 1338 | 0.18 | |||
15 | A" | 1199 | 1150 | 0.06 | |||
16 | A" | 899 | 862 | 0.02 | |||
17 | A" | 403 | 386 | 17.30 | |||
18 | A" | 281 | 269 | 41.28 |
A | B | C |
---|---|---|
0.99604 | 0.15795 | 0.14303 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.455 | 0.729 | 0.000 |
C2 | 0.000 | 0.836 | 0.000 |
C3 | 0.725 | -0.458 | 0.000 |
N4 | 1.242 | -1.508 | 0.000 |
H5 | -1.751 | 0.185 | 0.812 |
H6 | -1.751 | 0.185 | -0.812 |
H7 | 0.323 | 1.408 | 0.882 |
H8 | 0.323 | 1.408 | -0.882 |
N1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4591 | 2.4819 | 3.5040 | 1.0213 | 1.0213 | 2.0977 | 2.0977 | C2 | 1.4591 | 1.4826 | 2.6520 | 2.0371 | 2.0371 | 1.1002 | 1.1002 | C3 | 2.4819 | 1.4826 | 1.1703 | 2.6837 | 2.6837 | 2.1031 | 2.1031 | N4 | 3.5040 | 2.6520 | 1.1703 | 3.5333 | 3.5333 | 3.1823 | 3.1823 | H5 | 1.0213 | 2.0371 | 2.6837 | 3.5333 | 1.6238 | 2.4089 | 2.9441 | H6 | 1.0213 | 2.0371 | 2.6837 | 3.5333 | 1.6238 | 2.9441 | 2.4089 | H7 | 2.0977 | 1.1002 | 2.1031 | 3.1823 | 2.4089 | 2.9441 | 1.7643 | H8 | 2.0977 | 1.1002 | 2.1031 | 3.1823 | 2.9441 | 2.4089 | 1.7643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.063 | N1 | C2 | H7 | 109.296 | |
N1 | C2 | H8 | 109.296 | C2 | N1 | H5 | 109.154 | |
C2 | N1 | H6 | 109.154 | C2 | C3 | N4 | 176.998 | |
C3 | C2 | H7 | 108.120 | C3 | C2 | H8 | 108.120 | |
H5 | N1 | H6 | 105.314 | H7 | C2 | H8 | 106.610 |