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	hartrees
Energy at 0K	-305.819629
Energy at 298.15K	-305.826335
HF Energy	-304.729607
Nuclear repulsion energy	220.401233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3641	77.84
2	A'	3240	3070	3.04
3	A'	3223	3054	2.54
4	A'	3173	3006	10.43
5	A'	3079	2917	12.63
6	A'	1861	1763	353.90
7	A'	1742	1650	17.25
8	A'	1518	1438	10.19
9	A'	1443	1367	11.15
10	A'	1426	1351	74.79
11	A'	1349	1278	3.42
12	A'	1314	1245	4.57
13	A'	1239	1174	201.70
14	A'	1134	1075	22.47
15	A'	989	937	8.86
16	A'	896	849	17.84
17	A'	635	602	54.48
18	A'	502	475	2.96
19	A'	386	365	3.20
20	A'	194	184	1.01
21	A"	3144	2979	10.80
22	A"	1511	1432	6.17
23	A"	1093	1036	2.08
24	A"	1031	977	28.03
25	A"	883	837	14.23
26	A"	713	676	40.56
27	A"	592	561	74.29
28	A"	206	195	0.17
29	A"	196	185	0.37
30	A"	97	92	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.103	-0.376	0.000
C2	0.000	0.609	0.000
C3	1.295	0.279	0.000
C4	2.420	1.270	0.000
O5	-0.676	-1.658	0.000
O6	-2.273	-0.082	0.000
H7	-0.332	1.641	0.000
H8	1.564	-0.773	0.000
H9	2.052	2.297	0.000
H10	3.056	1.127	0.879
H11	3.056	1.127	-0.879
H12	-1.479	-2.191	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4787	2.4856	3.8888	1.3511	1.2062	2.1592	2.6961	4.1349	4.5091	4.5091	1.8538
C2	1.4787		1.3361	2.5090	2.3653	2.3759	1.0838	2.0869	2.6570	3.2221	3.2221	3.1667
C3	2.4856	1.3361		1.4995	2.7630	3.5860	2.1212	1.0858	2.1553	2.1436	2.1436	3.7142
C4	3.8888	2.5090	1.4995		4.2610	4.8843	2.7770	2.2149	1.0915	1.0941	1.0941	5.2136
O5	1.3511	2.3653	2.7630	4.2610		2.2432	3.3164	2.4080	4.8042	4.7389	4.7389	0.9641
O6	1.2062	2.3759	3.5860	4.8843	2.2432		2.5960	3.8983	4.9363	5.5351	5.5351	2.2532
H7	2.1592	1.0838	2.1212	2.7770	3.3164	2.5960		3.0689	2.4721	3.5376	3.5376	4.0000
H8	2.6961	2.0869	1.0858	2.2149	2.4080	3.8983	3.0689		3.1085	2.5712	2.5712	3.3569
H9	4.1349	2.6570	2.1553	1.0915	4.8042	4.9363	2.4721	3.1085		1.7748	1.7748	5.7105
H10	4.5091	3.2221	2.1436	1.0941	4.7389	5.5351	3.5376	2.5712	1.7748		1.7579	5.6879
H11	4.5091	3.2221	2.1436	1.0941	4.7389	5.5351	3.5376	2.5712	1.7748	1.7579		5.6879
H12	1.8538	3.1667	3.7142	5.2136	0.9641	2.2532	4.0000	3.3569	5.7105	5.6879	5.6879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.941	C1	C2	H7	113.946
C1	O5	H12	105.163	C2	C1	O5	113.331
C2	C1	O6	124.163	C2	C3	C4	124.358
C2	C3	H8	118.641	C3	C2	H7	122.113
C3	C4	H9	111.610	C3	C4	H10	110.510
C3	C4	H11	110.510	C4	C3	H8	117.001
O5	C1	O6	122.505	H9	C4	H10	108.583
H9	C4	H11	108.583	H10	C4	H11	106.898

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)