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 | -188.792130 |
Energy at 298.15K | -188.799483 |
HF Energy | -188.072007 |
Nuclear repulsion energy | 121.009822 |
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 | 3183 | 3109 | ||||
2 | A1 | 3047 | 2976 | ||||
3 | A1 | 1571 | 1535 | ||||
4 | A1 | 1511 | 1476 | ||||
5 | A1 | 1441 | 1407 | ||||
6 | A1 | 1110 | 1084 | ||||
7 | A1 | 879 | 859 | ||||
8 | A1 | 381 | 372 | ||||
9 | A2 | 3126 | 3053 | ||||
10 | A2 | 1523 | 1488 | ||||
11 | A2 | 1096 | 1071 | ||||
12 | A2 | 463 | 453 | ||||
13 | A2 | 35i | 35i | ||||
14 | B1 | 3123 | 3051 | ||||
15 | B1 | 1551 | 1516 | ||||
16 | B1 | 966 | 944 | ||||
17 | B1 | 221 | 216 | ||||
18 | B2 | 3182 | 3108 | ||||
19 | B2 | 3045 | 2975 | ||||
20 | B2 | 1504 | 1469 | ||||
21 | B2 | 1422 | 1390 | ||||
22 | B2 | 1195 | 1168 | ||||
23 | B2 | 969 | 946 | ||||
24 | B2 | 615 | 601 |
A | B | C |
---|---|---|
0.52699 | 0.22388 | 0.16729 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.634 | 0.796 |
N2 | 0.000 | -0.634 | 0.796 |
C3 | 0.000 | 1.354 | -0.512 |
C4 | 0.000 | -1.354 | -0.512 |
H5 | 0.000 | 2.431 | -0.291 |
H6 | 0.000 | -2.431 | -0.291 |
H7 | 0.899 | 1.099 | -1.105 |
H8 | -0.899 | 1.099 | -1.105 |
H9 | -0.899 | -1.099 | -1.105 |
H10 | 0.899 | -1.099 | -1.105 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2671 | 1.4941 | 2.3800 | 2.1009 | 3.2519 | 2.1539 | 2.1539 | 2.7245 | 2.7245 | N2 | 1.2671 | 2.3800 | 1.4941 | 3.2519 | 2.1009 | 2.7245 | 2.7245 | 2.1539 | 2.1539 | C3 | 1.4941 | 2.3800 | 2.7087 | 1.0994 | 3.7920 | 1.1066 | 1.1066 | 2.6788 | 2.6788 | C4 | 2.3800 | 1.4941 | 2.7087 | 3.7920 | 1.0994 | 2.6788 | 2.6788 | 1.1066 | 1.1066 | H5 | 2.1009 | 3.2519 | 1.0994 | 3.7920 | 4.8623 | 1.8018 | 1.8018 | 3.7322 | 3.7322 | H6 | 3.2519 | 2.1009 | 3.7920 | 1.0994 | 4.8623 | 3.7322 | 3.7322 | 1.8018 | 1.8018 | H7 | 2.1539 | 2.7245 | 1.1066 | 2.6788 | 1.8018 | 3.7322 | 1.7979 | 2.8390 | 2.1971 | H8 | 2.1539 | 2.7245 | 1.1066 | 2.6788 | 1.8018 | 3.7322 | 1.7979 | 2.1971 | 2.8390 | H9 | 2.7245 | 2.1539 | 2.6788 | 1.1066 | 3.7322 | 1.8018 | 2.8390 | 2.1971 | 1.7979 | H10 | 2.7245 | 2.1539 | 2.6788 | 1.1066 | 3.7322 | 1.8018 | 2.1971 | 2.8390 | 1.7979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 118.843 | N1 | C3 | H5 | 107.219 | |
N1 | C3 | H7 | 110.944 | N1 | C3 | H8 | 110.944 | |
N2 | N1 | C3 | 118.843 | N2 | C4 | H6 | 107.219 | |
N2 | C4 | H9 | 110.944 | N2 | C4 | H10 | 110.944 | |
H5 | C3 | H7 | 109.529 | H5 | C3 | H8 | 109.529 | |
H6 | C4 | H9 | 109.529 | H6 | C4 | H10 | 109.529 | |
H7 | C3 | H8 | 108.656 | H9 | C4 | H10 | 108.656 |