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 | -263.758385 |
Energy at 298.15K | -263.764216 |
Nuclear repulsion energy | 207.839564 |
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 | 3248 | 3084 | 3.61 | |||
2 | A1 | 3222 | 3059 | 0.10 | |||
3 | A1 | 1608 | 1527 | 5.12 | |||
4 | A1 | 1483 | 1408 | 2.11 | |||
5 | A1 | 1310 | 1244 | 0.02 | |||
6 | A1 | 1168 | 1109 | 0.09 | |||
7 | A1 | 1094 | 1038 | 9.26 | |||
8 | A1 | 996 | 946 | 5.48 | |||
9 | A1 | 669 | 635 | 2.69 | |||
10 | A2 | 1013 | 962 | 0.00 | |||
11 | A2 | 947 | 900 | 0.00 | |||
12 | A2 | 767 | 729 | 0.00 | |||
13 | A2 | 371 | 352 | 0.00 | |||
14 | B1 | 986 | 936 | 0.03 | |||
15 | B1 | 769 | 730 | 41.95 | |||
16 | B1 | 372 | 353 | 9.20 | |||
17 | B2 | 3235 | 3071 | 11.25 | |||
18 | B2 | 3216 | 3054 | 4.75 | |||
19 | B2 | 1607 | 1526 | 5.45 | |||
20 | B2 | 1430 | 1358 | 15.34 | |||
21 | B2 | 1304 | 1238 | 2.80 | |||
22 | B2 | 1087 | 1032 | 1.93 | |||
23 | B2 | 1064 | 1011 | 0.64 | |||
24 | B2 | 619 | 588 | 0.11 |
A | B | C |
---|---|---|
0.20912 | 0.19876 | 0.10190 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.691 | 1.179 |
C2 | 0.000 | -0.691 | 1.179 |
C3 | 0.000 | -1.319 | -0.064 |
C4 | 0.000 | 1.319 | -0.064 |
H5 | 0.000 | 1.269 | 2.093 |
H6 | 0.000 | -1.269 | 2.093 |
H7 | 0.000 | -2.398 | -0.148 |
H8 | 0.000 | 2.398 | -0.148 |
N9 | 0.000 | 0.669 | -1.234 |
N10 | 0.000 | -0.669 | -1.234 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3828 | 2.3640 | 1.3927 | 1.0804 | 2.1624 | 3.3622 | 2.1619 | 2.4135 | 2.7704 | C2 | 1.3828 | 1.3927 | 2.3640 | 2.1624 | 1.0804 | 2.1619 | 3.3622 | 2.7704 | 2.4135 | C3 | 2.3640 | 1.3927 | 2.6388 | 3.3687 | 2.1570 | 1.0815 | 3.7179 | 2.3071 | 1.3389 | C4 | 1.3927 | 2.3640 | 2.6388 | 2.1570 | 3.3687 | 3.7179 | 1.0815 | 1.3389 | 2.3071 | H5 | 1.0804 | 2.1624 | 3.3687 | 2.1570 | 2.5373 | 4.2969 | 2.5093 | 3.3803 | 3.8498 | H6 | 2.1624 | 1.0804 | 2.1570 | 3.3687 | 2.5373 | 2.5093 | 4.2969 | 3.8498 | 3.3803 | H7 | 3.3622 | 2.1619 | 1.0815 | 3.7179 | 4.2969 | 2.5093 | 4.7951 | 3.2530 | 2.0413 | H8 | 2.1619 | 3.3622 | 3.7179 | 1.0815 | 2.5093 | 4.2969 | 4.7951 | 2.0413 | 3.2530 | N9 | 2.4135 | 2.7704 | 2.3071 | 1.3389 | 3.3803 | 3.8498 | 3.2530 | 2.0413 | 1.3378 | N10 | 2.7704 | 2.4135 | 1.3389 | 2.3071 | 3.8498 | 3.3803 | 2.0413 | 3.2530 | 1.3378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 116.801 | C1 | C2 | H6 | 122.296 | |
C1 | C4 | H8 | 121.289 | C1 | C4 | N9 | 124.131 | |
C2 | C1 | C4 | 116.801 | C2 | C1 | H5 | 122.296 | |
C2 | C3 | H7 | 121.289 | C2 | C3 | N10 | 124.131 | |
C3 | C2 | H6 | 120.903 | C3 | N10 | N9 | 119.068 | |
C4 | C1 | H5 | 120.903 | C4 | N9 | N10 | 119.068 | |
H7 | C3 | N10 | 114.579 | H8 | C4 | N9 | 114.579 |