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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.240594 |
Energy at 298.15K | -96.247798 |
HF Energy | -95.733420 |
Nuclear repulsion energy | 47.865339 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3120 | 2986 | 63.35 | |||
2 | A1 | 2945 | 2818 | 6.44 | |||
3 | A1 | 1402 | 1342 | 31.99 | |||
4 | A1 | 1287 | 1231 | 324.84 | |||
5 | A1 | 975 | 933 | 44.28 | |||
6 | A2 | 332 | 318 | 0.00 | |||
7 | E | 3233 | 3095 | 3.13 | |||
7 | E | 3233 | 3095 | 3.13 | |||
8 | E | 2760 | 2641 | 2077.70 | |||
8 | E | 2760 | 2641 | 2077.70 | |||
9 | E | 1509 | 1444 | 0.01 | |||
9 | E | 1509 | 1444 | 0.01 | |||
10 | E | 1449 | 1386 | 5.80 | |||
10 | E | 1449 | 1386 | 5.80 | |||
11 | E | 1241 | 1188 | 8.26 | |||
11 | E | 1241 | 1188 | 8.26 | |||
12 | E | 881 | 844 | 87.70 | |||
12 | E | 881 | 844 | 87.70 |
A | B | C |
---|---|---|
2.77186 | 0.68272 | 0.68272 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.791 |
N2 | 0.000 | 0.000 | 0.699 |
H3 | 0.000 | -1.028 | -1.123 |
H4 | -0.891 | 0.514 | -1.123 |
H5 | 0.891 | 0.514 | -1.123 |
H6 | 0.000 | 0.977 | 1.074 |
H7 | -0.846 | -0.488 | 1.074 |
H8 | 0.846 | -0.488 | 1.074 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4899 | 1.0808 | 1.0808 | 1.0808 | 2.1052 | 2.1052 | 2.1052 | N2 | 1.4899 | 2.0925 | 2.0925 | 2.0925 | 1.0462 | 1.0462 | 1.0462 | H3 | 1.0808 | 2.0925 | 1.7814 | 1.7814 | 2.9747 | 2.4157 | 2.4157 | H4 | 1.0808 | 2.0925 | 1.7814 | 1.7814 | 2.4157 | 2.4157 | 2.9747 | H5 | 1.0808 | 2.0925 | 1.7814 | 1.7814 | 2.4157 | 2.9747 | 2.4157 | H6 | 2.1052 | 1.0462 | 2.9747 | 2.4157 | 2.4157 | 1.6915 | 1.6915 | H7 | 2.1052 | 1.0462 | 2.4157 | 2.4157 | 2.9747 | 1.6915 | 1.6915 | H8 | 2.1052 | 1.0462 | 2.4157 | 2.9747 | 2.4157 | 1.6915 | 1.6915 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.012 | C1 | N2 | H7 | 111.012 | |
C1 | N2 | H8 | 111.012 | N2 | C1 | H3 | 107.909 | |
N2 | C1 | H4 | 107.909 | N2 | C1 | H5 | 107.909 | |
H3 | C1 | H4 | 110.987 | H3 | C1 | H5 | 110.987 | |
H4 | C1 | H5 | 110.987 | H6 | N2 | H7 | 107.888 | |
H6 | N2 | H8 | 107.888 | H7 | N2 | H8 | 107.888 |