Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -192.202516 |
Energy at 298.15K | -192.208733 |
HF Energy | -191.713162 |
Nuclear repulsion energy | 154.373560 |
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 | 3222 | 3096 | 3.04 | |||
2 | A1 | 3191 | 3067 | 7.95 | |||
3 | A1 | 3039 | 2921 | 7.88 | |||
4 | A1 | 1552 | 1491 | 0.14 | |||
5 | A1 | 1511 | 1452 | 7.82 | |||
6 | A1 | 1401 | 1347 | 7.26 | |||
7 | A1 | 1166 | 1121 | 0.18 | |||
8 | A1 | 952 | 915 | 0.04 | |||
9 | A1 | 876 | 842 | 5.90 | |||
10 | A1 | 836 | 803 | 0.01 | |||
11 | A2 | 1190 | 1144 | 0.00 | |||
12 | A2 | 911 | 875 | 0.00 | |||
13 | A2 | 726 | 698 | 0.00 | |||
14 | A2 | 516 | 496 | 0.00 | |||
15 | B1 | 3076 | 2956 | 10.49 | |||
16 | B1 | 972 | 934 | 12.58 | |||
17 | B1 | 930 | 894 | 2.98 | |||
18 | B1 | 676 | 649 | 89.97 | |||
19 | B1 | 358 | 344 | 6.78 | |||
20 | B2 | 3210 | 3085 | 22.49 | |||
21 | B2 | 3182 | 3058 | 1.56 | |||
22 | B2 | 1616 | 1554 | 0.75 | |||
23 | B2 | 1349 | 1297 | 0.12 | |||
24 | B2 | 1281 | 1231 | 5.76 | |||
25 | B2 | 1152 | 1107 | 0.69 | |||
26 | B2 | 951 | 914 | 8.19 | |||
27 | B2 | 830 | 798 | 1.16 |
A | B | C |
---|---|---|
0.27407 | 0.26555 | 0.13844 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.894 | 0.000 | 1.891 |
H2 | -0.894 | 0.000 | 1.891 |
H3 | 0.000 | 2.233 | 0.610 |
H4 | 0.000 | -2.233 | 0.610 |
H5 | 0.000 | 1.364 | -1.901 |
H6 | 0.000 | -1.364 | -1.901 |
C7 | 0.000 | 1.199 | 0.279 |
C8 | 0.000 | -1.199 | 0.279 |
C9 | 0.000 | 0.000 | 1.248 |
C10 | 0.000 | 0.752 | -1.003 |
C11 | 0.000 | -0.752 | -1.003 |
H1 | H2 | H3 | H4 | H5 | H6 | C7 | C8 | C9 | C10 | C11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7874 | 2.7251 | 2.7251 | 4.1276 | 4.1276 | 2.1986 | 2.1986 | 1.1012 | 3.1206 | 3.1206 | H2 | 1.7874 | 2.7251 | 2.7251 | 4.1276 | 4.1276 | 2.1986 | 2.1986 | 1.1012 | 3.1206 | 3.1206 | H3 | 2.7251 | 2.7251 | 4.4661 | 2.6570 | 4.3865 | 1.0859 | 3.4477 | 2.3223 | 2.1892 | 3.3930 | H4 | 2.7251 | 2.7251 | 4.4661 | 4.3865 | 2.6570 | 3.4477 | 1.0859 | 2.3223 | 3.3930 | 2.1892 | H5 | 4.1276 | 4.1276 | 2.6570 | 4.3865 | 2.7276 | 2.1863 | 3.3644 | 3.4312 | 1.0866 | 2.2989 | H6 | 4.1276 | 4.1276 | 4.3865 | 2.6570 | 2.7276 | 3.3644 | 2.1863 | 3.4312 | 2.2989 | 1.0866 | C7 | 2.1986 | 2.1986 | 1.0859 | 3.4477 | 2.1863 | 3.3644 | 2.3975 | 1.5411 | 1.3574 | 2.3345 | C8 | 2.1986 | 2.1986 | 3.4477 | 1.0859 | 3.3644 | 2.1863 | 2.3975 | 1.5411 | 2.3345 | 1.3574 | C9 | 1.1012 | 1.1012 | 2.3223 | 2.3223 | 3.4312 | 3.4312 | 1.5411 | 1.5411 | 2.3728 | 2.3728 | C10 | 3.1206 | 3.1206 | 2.1892 | 3.3930 | 1.0866 | 2.2989 | 1.3574 | 2.3345 | 2.3728 | 1.5047 | C11 | 3.1206 | 3.1206 | 3.3930 | 2.1892 | 2.2989 | 1.0866 | 2.3345 | 1.3574 | 2.3728 | 1.5047 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C9 | H2 | 108.505 | H1 | C9 | C7 | 111.540 | |
H1 | C9 | C8 | 111.540 | H2 | C9 | C7 | 111.540 | |
H2 | C9 | C8 | 111.540 | H3 | C7 | C9 | 123.332 | |
H3 | C7 | C10 | 126.934 | H4 | C8 | C9 | 123.332 | |
H4 | C8 | C11 | 126.934 | H5 | C10 | C7 | 126.553 | |
H5 | C10 | C11 | 124.245 | H6 | C11 | C8 | 126.553 | |
H6 | C11 | C10 | 124.245 | C7 | C9 | C8 | 102.129 | |
C7 | C10 | C11 | 109.202 | C8 | C11 | C10 | 109.202 | |
C9 | C7 | C10 | 109.734 | C9 | C8 | C11 | 109.734 |
Electronic state