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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -150.489182 |
Energy at 298.15K | -150.497124 |
HF Energy | -150.172822 |
Counterpoise corrected energy | -150.489182 |
CP Energy at 298.15K | -150.497124 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 82.079212 |
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 | 3537 | 3360 | 0.74 | |||
2 | A1 | 3101 | 2947 | 42.64 | |||
3 | A1 | 1753 | 1665 | 50.15 | |||
4 | A1 | 1547 | 1470 | 0.67 | |||
5 | A1 | 1087 | 1033 | 82.21 | |||
6 | A1 | 762 | 724 | 53.74 | |||
7 | A1 | 461 | 438 | 0.27 | |||
8 | A2 | 3662 | 3479 | 0.00 | |||
9 | A2 | 1427 | 1356 | 0.00 | |||
10 | A2 | 1082 | 1028 | 0.00 | |||
11 | A2 | 281 | 267 | 0.00 | |||
12 | B1 | 3662 | 3479 | 0.32 | |||
13 | B1 | 3163 | 3005 | 32.28 | |||
14 | B1 | 1397 | 1328 | 0.38 | |||
15 | B1 | 846 | 803 | 0.08 | |||
16 | B1 | 428 | 406 | 111.13 | |||
17 | B2 | 3539 | 3362 | 0.12 | |||
18 | B2 | 1742 | 1655 | 5.19 | |||
19 | B2 | 1436 | 1365 | 9.06 | |||
20 | B2 | 1080 | 1026 | 75.59 | |||
21 | B2 | 621 | 590 | 621.70 |
A | B | C |
---|---|---|
1.18311 | 0.28923 | 0.26477 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.551 |
N2 | 0.000 | 1.274 | -0.196 |
N3 | 0.000 | -1.274 | -0.196 |
H4 | 0.885 | 0.000 | 1.198 |
H5 | -0.885 | 0.000 | 1.198 |
H6 | 0.841 | 1.444 | -0.740 |
H7 | -0.841 | 1.444 | -0.740 |
H8 | -0.841 | -1.444 | -0.740 |
H9 | 0.841 | -1.444 | -0.740 |
C1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4768 | 1.4768 | 1.0959 | 1.0959 | 2.1125 | 2.1125 | 2.1125 | 2.1125 | N2 | 1.4768 | 2.5476 | 2.0851 | 2.0851 | 1.0166 | 1.0166 | 2.8971 | 2.8971 | N3 | 1.4768 | 2.5476 | 2.0851 | 2.0851 | 2.8971 | 2.8971 | 1.0166 | 1.0166 | H4 | 1.0959 | 2.0851 | 2.0851 | 1.7703 | 2.4174 | 2.9703 | 2.9703 | 2.4174 | H5 | 1.0959 | 2.0851 | 2.0851 | 1.7703 | 2.9703 | 2.4174 | 2.4174 | 2.9703 | H6 | 2.1125 | 1.0166 | 2.8971 | 2.4174 | 2.9703 | 1.6826 | 3.3432 | 2.8889 | H7 | 2.1125 | 1.0166 | 2.8971 | 2.9703 | 2.4174 | 1.6826 | 2.8889 | 3.3432 | H8 | 2.1125 | 2.8971 | 1.0166 | 2.9703 | 2.4174 | 3.3432 | 2.8889 | 1.6826 | H9 | 2.1125 | 2.8971 | 1.0166 | 2.4174 | 2.9703 | 2.8889 | 3.3432 | 1.6826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 114.570 | C1 | N2 | H7 | 114.570 | |
C1 | N3 | H8 | 114.570 | C1 | N3 | H9 | 114.570 | |
N2 | C1 | N3 | 119.206 | N2 | C1 | H4 | 107.357 | |
N2 | C1 | H5 | 107.357 | N3 | C1 | H4 | 107.357 | |
N3 | C1 | H5 | 107.357 | H4 | C1 | H5 | 107.742 | |
H6 | N2 | H7 | 111.707 | H8 | N3 | H9 | 111.707 |