Vibrational frequency comparison for (Formaldehyde)
1903141804
Experimental vibrational frequencies (cm-1)
| mode number |
symmetry |
Fundamental Frequency |
Harmonic Frequency |
| 1
| A1
| 2782
|
|
| 2
| A1
| 1746
|
|
| 3
| A1
| 1500
|
|
| 4
| B1
| 1167
|
|
| 5
| B2
| 2843
|
|
| 6
| B2
| 1249
|
|
Click on an entry for details.
dpg = different point group or different conformation
rms differences (theory-experiment) in (cm-1)
Methods with predefined basis sets
| semi-empirical |
PM6 |
88 |
| composite |
G2 |
274 * |
| G3 |
274 * |
| G3MP2 |
275 * |
| G4 |
72 * |
| CBS-Q |
257 * |
rms differences (theory-experiment) in (cm-1)
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
cc-pCVQZ |
aug-cc-pCVTZ |
Sadlej_pVTZ |
daug-cc-pVDZ |
daug-cc-pVTZ |
| hartree fock |
HF |
95 |
53 |
48 |
75 |
48 |
43 |
45 |
42 |
40 |
39 |
37 |
33 |
42 |
45 |
39 |
36 |
43 |
38 |
35 |
40 |
|
44 |
|
229 * |
50 |
44 |
30 |
| density functional |
LSDA |
|
33 |
36 |
|
|
44 |
38 |
|
46 |
48 |
37 * |
37 * |
36 |
54 |
43 |
35 * |
45 |
41 |
35 * |
|
|
37 * |
|
35 * |
|
|
|
| BLYP |
93 |
30 |
31 |
41 |
17 |
18 |
20 |
24 |
29 |
24 |
22 |
12 * |
11 |
31 |
18 |
12 * |
25 |
20 |
13 * |
19 |
|
16 * |
|
15 * |
|
23 * |
14 * |
| B1B95 |
92 |
27 |
26 |
54 |
25 |
30 |
31 |
23 |
22 |
26 |
89 * |
90 * |
19 |
32 |
22 |
88 * |
32 |
23 |
89 * |
22 |
|
86 * |
|
88 * |
|
93 * |
89 * |
| B3LYP |
93 |
25 |
25 |
50 |
18 |
17 |
24 |
14 |
15 |
18 |
15 |
16 |
10 |
24 |
14 |
12 |
26 |
15 |
13 |
15 |
|
63 * |
61 * |
65 * |
26 |
70 * |
66 * |
| B3LYPultrafine |
93 |
25 |
25 |
50 |
17 |
17 |
23 |
14 |
16 |
18 |
66 * |
15 |
11 |
24 |
14 |
66 * |
26 |
15 |
66 * |
|
|
63 * |
|
65 * |
|
70 * |
66 * |
| B3PW91 |
93 |
25 |
25 |
50 |
22 |
22 |
26 |
19 |
20 |
23 |
27 |
74 * |
15 |
29 |
22 |
70 * |
28 |
20 |
71 * |
20 |
|
68 * |
|
70 * |
|
75 * |
71 * |
| mPW1PW91 |
94 |
27 |
27 |
49 |
23 |
23 |
27 |
20 |
21 |
24 |
89 * |
90 * |
17 |
30 |
21 |
87 * |
30 |
22 |
87 * |
22 |
|
85 * |
|
86 * |
|
92 * |
87 * |
| M06-2X |
310 * |
44 |
29 |
154 * |
35 |
33 |
38 |
123 * |
113 * |
32 |
111 * |
122 * |
23 |
111 * |
30 |
118 * |
113 * |
32 |
119 * |
|
|
110 * |
|
112 * |
|
112 * |
112 * |
| PBEPBE |
92 |
28 |
95 |
40 |
24 |
27 |
26 |
30 |
31 |
29 |
27 |
29 |
24 |
37 |
26 |
18 * |
30 |
26 |
18 * |
27 |
|
20 * |
|
19 * |
35 |
26 * |
19 * |
| PBEPBEultrafine |
92 |
28 |
94 |
40 |
26 |
27 |
26 |
30 |
32 |
29 |
19 * |
29 |
24 |
37 |
26 |
18 * |
30 |
33 |
18 * |
|
|
20 * |
|
19 * |
|
26 * |
19 * |
| PBE1PBE |
92 |
28 |
27 |
55 |
24 |
26 |
29 |
22 |
22 |
26 |
85 * |
86 * |
19 |
32 |
23 |
83 * |
32 |
24 |
82 * |
|
|
80 * |
|
82 * |
|
88 * |
83 * |
| HSEh1PBE |
91 |
30 |
27 |
55 |
24 |
24 |
27 |
21 |
22 |
26 |
83 * |
84 * |
18 |
31 |
22 |
82 * |
31 |
23 |
82 * |
|
|
79 * |
|
81 * |
|
86 * |
82 * |
| TPSSh |
229 * |
31 |
31 |
55 |
17 |
15 |
25 |
12 |
63 * |
14 |
64 * |
|
10 |
18 |
11 |
63 * |
25 |
17 |
63 * |
|
|
60 * |
|
63 * |
|
67 * |
63 * |
| wB97X-D |
270 * |
110 * |
26 |
136 * |
22 |
104 * |
25 |
96 * |
21 |
93 * |
90 * |
|
17 |
33 |
21 |
88 * |
28 |
21 |
|
|
|
88 * |
|
89 * |
|
90 * |
89 * |
| B97D3 |
158 * |
33 |
26 * |
56 * |
23 |
28 * |
20 |
20 * |
30 |
23 * |
23 |
|
19 |
29 |
25 |
14 * |
21 * |
26 |
13 * |
|
|
14 * |
|
14 * |
|
20 * |
14 * |
| |
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
cc-pCVQZ |
aug-cc-pCVTZ |
Sadlej_pVTZ |
daug-cc-pVDZ |
daug-cc-pVTZ |
| Moller Plesset perturbation |
MP2 |
134 |
62 |
61 |
92 |
46 |
47 |
66 |
37 |
34 |
38 |
45 |
45 |
45 |
38 |
40 |
44 |
66 |
51 |
48 |
41 |
38 |
41 |
|
117 * |
48 |
118 * |
116 * |
| MP2=FULL |
135 |
62 |
61 |
88 |
45 |
46 |
65 |
36 |
34 |
37 |
45 |
119 * |
49 |
39 |
40 |
51 |
76 |
48 |
53 |
|
39 |
40 |
|
120 * |
100 * |
121 * |
117 * |
| MP3 |
144 |
74 |
69 |
92 |
36 |
45 |
47 |
137 * |
137 * |
151 * |
139 * |
136 * |
25 |
34 |
28 |
140 * |
131 * |
136 * |
139 * |
|
|
138 * |
|
135 * |
|
129 * |
135 * |
| MP3=FULL |
|
134 * |
134 * |
153 * |
36 |
181 * |
49 |
139 * |
141 * |
155 * |
147 * |
|
22 |
29 |
18 |
|
134 * |
142 * |
|
|
|
141 * |
|
139 * |
|
132 * |
138 * |
| MP4 |
244 * |
50 |
81 |
89 |
36 |
42 |
60 |
35 |
32 |
97 * |
60 |
82 * |
43 |
32 |
38 |
85 * |
63 |
50 |
85 * |
|
|
81 * |
|
83 * |
|
84 * |
82 * |
| MP4=FULL |
244 * |
50 |
71 * |
101 * |
37 |
125 * |
131 * |
75 * |
31 |
101 * |
92 * |
84 * |
45 |
33 |
34 |
92 * |
63 |
47 |
92 * |
|
|
83 * |
|
86 * |
|
86 * |
82 * |
| B2PLYP |
271 * |
105 * |
105 * |
135 * |
25 |
113 * |
40 |
94 * |
85 * |
16 |
90 * |
90 * |
21 |
24 |
20 |
23 |
95 * |
28 |
90 * |
|
|
87 * |
|
89 * |
|
93 * |
89 * |
| B2PLYP=FULL |
271 * |
42 |
105 * |
135 * |
24 |
114 * |
39 |
94 * |
86 * |
97 * |
92 * |
91 * |
21 |
23 |
19 |
|
42 |
27 |
|
|
|
88 * |
|
90 * |
|
94 * |
90 * |
| B2PLYP=FULLultrafine |
|
|
|
|
24 |
|
|
|
|
|
|
|
|
|
|
|
|
27 |
|
|
|
88 * |
|
90 * |
|
|
|
| Configuration interaction |
CID |
307 * |
45 |
46 |
63 |
27 |
37 |
46 |
19 |
160 * |
176 * |
23 |
165 * |
176 * |
28 |
21 |
170 * |
156 * |
164 * |
169 * |
|
|
166 * |
|
165 * |
|
154 * |
164 * |
| CISD |
296 * |
|
46 |
64 |
26 |
|
41 |
20 |
152 * |
169 * |
25 |
159 * |
168 * |
33 |
21 |
164 * |
150 * |
158 * |
163 * |
|
|
160 * |
|
159 * |
|
148 * |
158 * |
| |
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
cc-pCVQZ |
aug-cc-pCVTZ |
Sadlej_pVTZ |
daug-cc-pVDZ |
daug-cc-pVTZ |
| Quadratic configuration interaction |
QCISD |
253 * |
47 |
46 |
71 |
32 |
35 |
51 |
21 |
19 |
24 |
29 |
107 * |
36 |
28 |
26 |
113 * |
53 |
39 |
112 * |
25 |
|
108 * |
|
108 * |
|
101 * |
107 * |
| QCISD(T) |
240 * |
62 |
62 |
76 |
35 |
39 |
53 |
23 |
83 * |
104 * |
35 |
87 * |
39 |
36 |
37 |
91 * |
58 |
38 |
91 * |
|
|
87 * |
|
87 * |
|
86 * |
86 * |
| QCISD(T)=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
90 * |
|
91 * |
|
88 * |
90 * |
| QCISD(TQ) |
250 * |
84 * |
84 * |
114 * |
112 * |
135 * |
140 * |
86 * |
91 * |
110 * |
97 * |
94 * |
111 * |
90 * |
95 * |
98 * |
95 * |
93 * |
|
|
|
|
|
|
|
|
|
| QCISD(TQ)=FULL |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
94 * |
|
| Coupled Cluster |
CCD |
272 * |
63 |
49 |
71 |
34 |
38 |
53 |
27 |
30 |
32 |
23 |
122 * |
34 |
35 |
26 |
126 * |
53 |
38 |
125 * |
|
|
123 * |
|
122 * |
|
115 * |
|
| CCSD |
263 * |
58 |
58 |
72 |
27 |
31 |
45 |
20 |
111 * |
25 |
27 |
113 * |
39 |
27 |
24 |
26 |
49 |
33 |
|
|
|
115 * |
|
114 * |
|
107 * |
113 * |
| CCSD=FULL |
264 * |
98 * |
98 * |
123 * |
33 |
154 * |
157 * |
108 * |
114 * |
23 |
124 * |
117 * |
28 |
112 * |
23 |
127 * |
112 * |
32 |
|
|
|
118 * |
|
118 * |
|
110 * |
116 * |
| CCSD(T) |
245 * |
65 |
75 |
85 |
39 |
41 |
66 |
24 |
26 |
106 * |
68 |
90 * |
40 |
47 |
44 |
40 |
52 |
43 |
35 |
31 |
34 |
31 |
|
90 * |
|
88 * |
89 * |
| CCSD(T)=FULL |
245 * |
79 * |
79 * |
109 * |
52 |
133 * |
138 * |
83 * |
90 * |
110 * |
100 * |
93 * |
33 |
31 |
28 |
39 |
55 |
39 |
35 |
29 |
34 |
33 |
|
94 * |
|
89 * |
93 * |
| |
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
6-311+G(3df,2p) |
6-311+G(3df,2pd) |
TZVP |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
cc-pCVQZ |
aug-cc-pCVTZ |
Sadlej_pVTZ |
daug-cc-pVDZ |
daug-cc-pVTZ |
rms differences (theory-experiment) in (cm-1)
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.
Frequency FAQs
Q. Why is the rms difference so large?
A. A large rms difference may be due to different vibrational numbering between experiment and theory.
Sometimes this is due to the theory giving a geometry described by a different point group,
and sometimes it is because the calculation was run with the wrong geometry
(usually at a lower symmetry).
We are rerunning calculations to correct this latter problem.
Vibrational scaling factors have not been determined for all methods and basis sets.
A default value of 1.0 is used for results marked with *.
This will cause some calculations to have larger rms difference.
Q. Why is there a difference between the 6-31G* and 6-31G** basis sets
when the molecule contains no hydrogens? Shouldn't they be the same?
A. The raw calculated frequencies should be the same.
But the two basis sets may have different vibrational scaling factors,
which leads to different final vibrational frequencies.