Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -188.651541 |
Energy at 298.15K | -188.658909 |
HF Energy | -188.045178 |
Nuclear repulsion energy | 121.851906 |
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 | 3238 | 3051 | 1.02 | |||
2 | A1 | 3092 | 2913 | 10.38 | |||
3 | A1 | 1580 | 1489 | 3.49 | |||
4 | A1 | 1528 | 1440 | 1.06 | |||
5 | A1 | 1458 | 1374 | 21.99 | |||
6 | A1 | 1125 | 1060 | 4.51 | |||
7 | A1 | 904 | 852 | 0.36 | |||
8 | A1 | 386 | 363 | 0.55 | |||
9 | A2 | 3180 | 2996 | 0.00 | |||
10 | A2 | 1543 | 1453 | 0.00 | |||
11 | A2 | 1113 | 1049 | 0.00 | |||
12 | A2 | 471 | 444 | 0.00 | |||
13 | A2 | 23 | 22 | 0.00 | |||
14 | B1 | 3175 | 2991 | 26.52 | |||
15 | B1 | 1571 | 1480 | 23.58 | |||
16 | B1 | 977 | 920 | 2.46 | |||
17 | B1 | 228 | 215 | 0.17 | |||
18 | B2 | 3238 | 3050 | 26.02 | |||
19 | B2 | 3092 | 2914 | 0.84 | |||
20 | B2 | 1522 | 1434 | 12.63 | |||
21 | B2 | 1442 | 1359 | 0.59 | |||
22 | B2 | 1210 | 1140 | 8.28 | |||
23 | B2 | 996 | 939 | 9.07 | |||
24 | B2 | 626 | 589 | 0.44 |
A | B | C |
---|---|---|
0.54177 | 0.22451 | 0.16886 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.631 | -0.785 |
N2 | 0.000 | -0.631 | -0.785 |
C3 | 0.000 | 1.354 | 0.504 |
C4 | 0.000 | -1.354 | 0.504 |
H5 | 0.000 | 2.418 | 0.274 |
H6 | 0.000 | -2.418 | 0.274 |
H7 | -0.889 | 1.111 | 1.096 |
H8 | 0.889 | 1.111 | 1.096 |
H9 | 0.889 | -1.111 | 1.096 |
H10 | -0.889 | -1.111 | 1.096 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2618 | 1.4780 | 2.3667 | 2.0774 | 3.2277 | 2.1349 | 2.1349 | 2.7130 | 2.7130 | N2 | 1.2618 | 2.3667 | 1.4780 | 3.2277 | 2.0774 | 2.7130 | 2.7130 | 2.1349 | 2.1349 | C3 | 1.4780 | 2.3667 | 2.7080 | 1.0886 | 3.7790 | 1.0953 | 1.0953 | 2.6859 | 2.6859 | C4 | 2.3667 | 1.4780 | 2.7080 | 3.7790 | 1.0886 | 2.6859 | 2.6859 | 1.0953 | 1.0953 | H5 | 2.0774 | 3.2277 | 1.0886 | 3.7790 | 4.8361 | 1.7818 | 1.7818 | 3.7304 | 3.7304 | H6 | 3.2277 | 2.0774 | 3.7790 | 1.0886 | 4.8361 | 3.7304 | 3.7304 | 1.7818 | 1.7818 | H7 | 2.1349 | 2.7130 | 1.0953 | 2.6859 | 1.7818 | 3.7304 | 1.7778 | 2.8449 | 2.2210 | H8 | 2.1349 | 2.7130 | 1.0953 | 2.6859 | 1.7818 | 3.7304 | 1.7778 | 2.2210 | 2.8449 | H9 | 2.7130 | 2.1349 | 2.6859 | 1.0953 | 3.7304 | 1.7818 | 2.8449 | 2.2210 | 1.7778 | H10 | 2.7130 | 2.1349 | 2.6859 | 1.0953 | 3.7304 | 1.7818 | 2.2210 | 2.8449 | 1.7778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.291 | N1 | C3 | H5 | 107.101 | |
N1 | C3 | H7 | 111.254 | N1 | C3 | H8 | 111.254 | |
N2 | N1 | C3 | 119.291 | N2 | C4 | H6 | 107.101 | |
N2 | C4 | H9 | 111.254 | N2 | C4 | H10 | 111.254 | |
H5 | C3 | H7 | 109.353 | H5 | C3 | H8 | 109.353 | |
H6 | C4 | H9 | 109.353 | H6 | C4 | H10 | 109.353 | |
H7 | C3 | H8 | 108.494 | H9 | C4 | H10 | 108.494 |