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 | -96.192673 |
Energy at 298.15K | -96.199876 |
HF Energy | -95.736587 |
Nuclear repulsion energy | 47.929313 |
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 | 3122 | 2943 | 50.50 | |||
2 | A1 | 3037 | 2863 | 22.07 | |||
3 | A1 | 1425 | 1344 | 16.98 | |||
4 | A1 | 1344 | 1267 | 506.24 | |||
5 | A1 | 993 | 936 | 56.63 | |||
6 | A2 | 312 | 295 | 0.00 | |||
7 | E | 3231 | 3046 | 0.16 | |||
7 | E | 3231 | 3046 | 0.16 | |||
8 | E | 2987 | 2816 | 1381.08 | |||
8 | E | 2987 | 2816 | 1381.08 | |||
9 | E | 1522 | 1435 | 60.44 | |||
9 | E | 1522 | 1435 | 60.44 | |||
10 | E | 1514 | 1427 | 2.07 | |||
10 | E | 1514 | 1427 | 2.07 | |||
11 | E | 1259 | 1187 | 0.69 | |||
11 | E | 1259 | 1187 | 0.69 | |||
12 | E | 892 | 841 | 85.53 | |||
12 | E | 892 | 841 | 85.53 |
A | B | C |
---|---|---|
2.78942 | 0.68338 | 0.68338 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.789 |
N2 | 0.000 | 0.000 | 0.698 |
H3 | 0.000 | -1.029 | -1.128 |
H4 | -0.891 | 0.514 | -1.128 |
H5 | 0.891 | 0.514 | -1.128 |
H6 | 0.000 | 0.970 | 1.076 |
H7 | -0.840 | -0.485 | 1.076 |
H8 | 0.840 | -0.485 | 1.076 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4873 | 1.0833 | 1.0833 | 1.0833 | 2.1019 | 2.1019 | 2.1019 | N2 | 1.4873 | 2.0963 | 2.0963 | 2.0963 | 1.0405 | 1.0405 | 1.0405 | H3 | 1.0833 | 2.0963 | 1.7821 | 1.7821 | 2.9752 | 2.4205 | 2.4205 | H4 | 1.0833 | 2.0963 | 1.7821 | 1.7821 | 2.4205 | 2.4205 | 2.9752 | H5 | 1.0833 | 2.0963 | 1.7821 | 1.7821 | 2.4205 | 2.9752 | 2.4205 | H6 | 2.1019 | 1.0405 | 2.9752 | 2.4205 | 2.4205 | 1.6795 | 1.6795 | H7 | 2.1019 | 1.0405 | 2.4205 | 2.4205 | 2.9752 | 1.6795 | 1.6795 | H8 | 2.1019 | 1.0405 | 2.4205 | 2.9752 | 2.4205 | 1.6795 | 1.6795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.275 | C1 | N2 | H7 | 111.275 | |
C1 | N2 | H8 | 111.275 | N2 | C1 | H3 | 108.241 | |
N2 | C1 | H4 | 108.241 | N2 | C1 | H5 | 108.241 | |
H3 | C1 | H4 | 110.673 | H3 | C1 | H5 | 110.673 | |
H4 | C1 | H5 | 110.673 | H6 | N2 | H7 | 107.609 | |
H6 | N2 | H8 | 107.609 | H7 | N2 | H8 | 107.609 |