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 | -40.825900 |
Energy at 298.15K | -40.831783 |
HF Energy | -40.030222 |
Nuclear repulsion energy | 103.547439 |
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 | 3228 | 3076 | 6.61 | |||
2 | A1 | 3206 | 3055 | 10.30 | |||
3 | A1 | 3194 | 3043 | 3.12 | |||
4 | A1 | 1620 | 1544 | 14.67 | |||
5 | A1 | 1504 | 1433 | 3.80 | |||
6 | A1 | 1241 | 1182 | 1.83 | |||
7 | A1 | 1088 | 1037 | 5.30 | |||
8 | A1 | 1038 | 989 | 7.09 | |||
9 | A1 | 992 | 946 | 4.33 | |||
10 | A1 | 600 | 571 | 3.48 | |||
11 | A2 | 890 | 848 | 0.00 | |||
12 | A2 | 857 | 817 | 0.00 | |||
13 | A2 | 357 | 340 | 0.00 | |||
14 | B1 | 895 | 853 | 0.17 | |||
15 | B1 | 871 | 830 | 0.09 | |||
16 | B1 | 726 | 692 | 93.81 | |||
17 | B1 | 630 | 600 | 1.68 | |||
18 | B1 | 373 | 355 | 3.67 | |||
19 | B2 | 3222 | 3070 | 33.19 | |||
20 | B2 | 3194 | 3043 | 22.58 | |||
21 | B2 | 1612 | 1536 | 2.47 | |||
22 | B2 | 1466 | 1397 | 23.98 | |||
23 | B2 | 1385 | 1320 | 0.24 | |||
24 | B2 | 1375 | 1310 | 0.43 | |||
25 | B2 | 1174 | 1119 | 1.33 | |||
26 | B2 | 1071 | 1021 | 0.04 | |||
27 | B2 | 653 | 622 | 0.55 |
A | B | C |
---|---|---|
0.19868 | 0.18988 | 0.09709 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.446 |
C2 | 0.000 | 0.000 | -1.392 |
C3 | 0.000 | 1.153 | 0.736 |
C4 | 0.000 | -1.153 | 0.736 |
C5 | 0.000 | 1.205 | -0.670 |
C6 | 0.000 | -1.205 | -0.670 |
H7 | 0.000 | 0.000 | -2.481 |
H8 | 0.000 | 2.069 | 1.326 |
H9 | 0.000 | -2.069 | 1.326 |
H10 | 0.000 | 2.167 | -1.179 |
H11 | 0.000 | -2.167 | -1.179 |
N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.8388 | 1.3539 | 1.3539 | 2.4359 | 2.4359 | 3.9275 | 2.0727 | 2.0727 | 3.4041 | 3.4041 | C2 | 2.8388 | 2.4204 | 2.4204 | 1.4050 | 1.4050 | 1.0887 | 3.4160 | 3.4160 | 2.1779 | 2.1779 | C3 | 1.3539 | 2.4204 | 2.3051 | 1.4073 | 2.7454 | 3.4173 | 1.0900 | 3.2753 | 2.1668 | 3.8324 | C4 | 1.3539 | 2.4204 | 2.3051 | 2.7454 | 1.4073 | 3.4173 | 3.2753 | 1.0900 | 3.8324 | 2.1668 | C5 | 2.4359 | 1.4050 | 1.4073 | 2.7454 | 2.4107 | 2.1752 | 2.1749 | 3.8349 | 1.0880 | 3.4108 | C6 | 2.4359 | 1.4050 | 2.7454 | 1.4073 | 2.4107 | 2.1752 | 3.8349 | 2.1749 | 3.4108 | 1.0880 | H7 | 3.9275 | 1.0887 | 3.4173 | 3.4173 | 2.1752 | 2.1752 | 4.3328 | 4.3328 | 2.5287 | 2.5287 | H8 | 2.0727 | 3.4160 | 1.0900 | 3.2753 | 2.1749 | 3.8349 | 4.3328 | 4.1384 | 2.5061 | 4.9214 | H9 | 2.0727 | 3.4160 | 3.2753 | 1.0900 | 3.8349 | 2.1749 | 4.3328 | 4.1384 | 4.9214 | 2.5061 | H10 | 3.4041 | 2.1779 | 2.1668 | 3.8324 | 1.0880 | 3.4108 | 2.5287 | 2.5061 | 4.9214 | 4.3348 | H11 | 3.4041 | 2.1779 | 3.8324 | 2.1668 | 3.4108 | 1.0880 | 2.5287 | 4.9214 | 2.5061 | 4.3348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 123.798 | N1 | C3 | H8 | 115.597 | |
N1 | C4 | C6 | 123.798 | N1 | C4 | H9 | 115.597 | |
C2 | C5 | C3 | 118.773 | C2 | C5 | H10 | 121.236 | |
C2 | C6 | C4 | 118.773 | C2 | C6 | H11 | 121.236 | |
C3 | N1 | C4 | 116.701 | C3 | C5 | H10 | 119.991 | |
C4 | C6 | H11 | 119.991 | C5 | C2 | C6 | 118.155 | |
C5 | C2 | H7 | 120.923 | C5 | C3 | H8 | 120.605 | |
C6 | C2 | H7 | 120.923 | C6 | C4 | H9 | 120.605 |
Electronic state