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 | -118.822708 |
Energy at 298.15K | -118.831136 |
HF Energy | -118.295540 |
Nuclear repulsion energy | 82.614371 |
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 | 3169 | 3006 | 42.78 | 84.49 | 0.64 | 0.78 |
2 | A1 | 3085 | 2926 | 30.53 | 97.59 | 0.16 | 0.28 |
3 | A1 | 3075 | 2917 | 13.87 | 256.98 | 0.00 | 0.00 |
4 | A1 | 1533 | 1454 | 4.83 | 4.66 | 0.75 | 0.85 |
5 | A1 | 1510 | 1432 | 0.00 | 25.34 | 0.74 | 0.85 |
6 | A1 | 1438 | 1364 | 3.57 | 1.08 | 0.30 | 0.46 |
7 | A1 | 1198 | 1137 | 0.81 | 1.94 | 0.33 | 0.50 |
8 | A1 | 905 | 859 | 0.84 | 9.95 | 0.21 | 0.35 |
9 | A1 | 370 | 351 | 0.03 | 0.33 | 0.15 | 0.26 |
10 | A2 | 3158 | 2996 | 0.00 | 7.23 | 0.75 | 0.86 |
11 | A2 | 1510 | 1432 | 0.00 | 22.72 | 0.75 | 0.86 |
12 | A2 | 1336 | 1267 | 0.00 | 7.22 | 0.75 | 0.86 |
13 | A2 | 922 | 875 | 0.00 | 0.03 | 0.75 | 0.86 |
14 | A2 | 224 | 213 | 0.00 | 0.03 | 0.75 | 0.86 |
15 | B1 | 3168 | 3005 | 85.05 | 28.45 | 0.75 | 0.86 |
16 | B1 | 3126 | 2965 | 2.84 | 151.48 | 0.75 | 0.86 |
17 | B1 | 1528 | 1449 | 13.82 | 0.02 | 0.75 | 0.86 |
18 | B1 | 1235 | 1171 | 0.10 | 0.02 | 0.75 | 0.86 |
19 | B1 | 764 | 725 | 2.30 | 0.20 | 0.75 | 0.86 |
20 | B1 | 290 | 275 | 0.00 | 0.00 | 0.75 | 0.86 |
21 | B2 | 3167 | 3004 | 24.54 | 53.01 | 0.75 | 0.86 |
22 | B2 | 3074 | 2916 | 31.48 | 2.42 | 0.75 | 0.86 |
23 | B2 | 1518 | 1440 | 1.87 | 0.26 | 0.75 | 0.86 |
24 | B2 | 1427 | 1354 | 6.04 | 0.86 | 0.75 | 0.86 |
25 | B2 | 1382 | 1311 | 1.01 | 0.15 | 0.75 | 0.86 |
26 | B2 | 1099 | 1043 | 0.38 | 5.98 | 0.75 | 0.86 |
27 | B2 | 943 | 895 | 1.67 | 0.06 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.97974 | 0.28325 | 0.25043 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.591 |
C2 | 0.000 | 1.267 | -0.261 |
C3 | 0.000 | -1.267 | -0.261 |
H4 | 0.878 | 0.000 | 1.246 |
H5 | -0.878 | 0.000 | 1.246 |
H6 | 0.000 | 2.168 | 0.358 |
H7 | 0.000 | -2.168 | 0.358 |
H8 | 0.884 | 1.299 | -0.905 |
H9 | -0.884 | 1.299 | -0.905 |
H10 | -0.884 | -1.299 | -0.905 |
H11 | 0.884 | -1.299 | -0.905 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5264 | 1.5264 | 1.0954 | 1.0954 | 2.1809 | 2.1809 | 2.1697 | 2.1697 | 2.1697 | 2.1697 | C2 | 1.5264 | 2.5340 | 2.1553 | 2.1553 | 1.0934 | 3.4907 | 1.0944 | 1.0944 | 2.7898 | 2.7898 | C3 | 1.5264 | 2.5340 | 2.1553 | 2.1553 | 3.4907 | 1.0934 | 2.7898 | 2.7898 | 1.0944 | 1.0944 | H4 | 1.0954 | 2.1553 | 2.1553 | 1.7561 | 2.5022 | 2.5022 | 2.5129 | 3.0691 | 3.0691 | 2.5129 | H5 | 1.0954 | 2.1553 | 2.1553 | 1.7561 | 2.5022 | 2.5022 | 3.0691 | 2.5129 | 2.5129 | 3.0691 | H6 | 2.1809 | 1.0934 | 3.4907 | 2.5022 | 2.5022 | 4.3369 | 1.7699 | 1.7699 | 3.7952 | 3.7952 | H7 | 2.1809 | 3.4907 | 1.0934 | 2.5022 | 2.5022 | 4.3369 | 3.7952 | 3.7952 | 1.7699 | 1.7699 | H8 | 2.1697 | 1.0944 | 2.7898 | 2.5129 | 3.0691 | 1.7699 | 3.7952 | 1.7678 | 3.1431 | 2.5988 | H9 | 2.1697 | 1.0944 | 2.7898 | 3.0691 | 2.5129 | 1.7699 | 3.7952 | 1.7678 | 2.5988 | 3.1431 | H10 | 2.1697 | 2.7898 | 1.0944 | 3.0691 | 2.5129 | 3.7952 | 1.7699 | 3.1431 | 2.5988 | 1.7678 | H11 | 2.1697 | 2.7898 | 1.0944 | 2.5129 | 3.0691 | 3.7952 | 1.7699 | 2.5988 | 3.1431 | 1.7678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 111.637 | C1 | C2 | H8 | 110.674 | |
C1 | C2 | H9 | 110.674 | C1 | C3 | H7 | 111.637 | |
C1 | C3 | H10 | 110.674 | C1 | C3 | H11 | 110.674 | |
C2 | C1 | C3 | 112.204 | C2 | C1 | H4 | 109.480 | |
C2 | C1 | H5 | 109.480 | C3 | C1 | H4 | 109.480 | |
C3 | C1 | H5 | 109.480 | H4 | C1 | H5 | 106.554 | |
H6 | C2 | H8 | 107.992 | H6 | C2 | H9 | 107.992 | |
H7 | C3 | H10 | 107.992 | H7 | C3 | H11 | 107.992 | |
H8 | C2 | H9 | 107.729 | H10 | C3 | H11 | 107.729 |