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	hartrees
Energy at 0K	-231.260654
Energy at 298.15K	-231.266462
HF Energy	-231.260654
Nuclear repulsion energy	155.191796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3047	22.55
2	A'	3150	3040	3.30
3	A'	3116	3007	14.00
4	A'	3019	2913	14.73
5	A'	2886	2785	176.71
6	A'	1779	1716	89.08
7	A'	1677	1618	189.48
8	A'	1492	1440	27.93
9	A'	1436	1386	6.47
10	A'	1408	1359	0.58
11	A'	1324	1277	2.50
12	A'	1309	1263	21.61
13	A'	1138	1098	4.86
14	A'	1023	987	12.53
15	A'	885	854	31.98
16	A'	737	711	37.31
17	A'	385	372	3.48
18	A'	193	186	4.69
19	A"	3070	2962	13.24
20	A"	1488	1436	5.67
21	A"	1080	1042	3.14
22	A"	1040	1004	2.07
23	A"	1018	982	19.93
24	A"	772	745	0.01
25	A"	248	239	3.24
26	A"	209	201	0.68
27	A"	156	151	5.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.462	0.586	0.000
C2	0.000	0.692	0.000
C3	0.795	-0.394	0.000
C4	2.294	-0.359	0.000
O5	-2.063	-0.489	0.000
H6	-2.053	1.512	0.000
H7	0.432	1.691	0.000
H8	0.304	-1.363	0.000
H9	2.668	0.667	0.000
H10	2.696	-0.874	0.880
H11	2.696	-0.874	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4656	2.4603	3.8728	1.2322	1.0985	2.1920	2.6300	4.1308	4.4942	4.4942
C2	1.4656		1.3459	2.5234	2.3775	2.2109	1.0877	2.0780	2.6684	3.2403	3.2403
C3	2.4603	1.3459		1.4993	2.8596	3.4270	2.1160	1.0870	2.1527	2.1496	2.1496
C4	3.8728	2.5234	1.4993		4.3588	4.7328	2.7697	2.2292	1.0923	1.0963	1.0963
O5	1.2322	2.3775	2.8596	4.3588		2.0011	3.3130	2.5228	4.8705	4.8553	4.8553
H6	1.0985	2.2109	3.4270	4.7328	2.0011		2.4915	3.7177	4.7967	5.3879	5.3879
H7	2.1920	1.0877	2.1160	2.7697	3.3130	2.4915		3.0568	2.4600	3.5333	3.5333
H8	2.6300	2.0780	1.0870	2.2292	2.5228	3.7177	3.0568		3.1166	2.5959	2.5959
H9	4.1308	2.6684	2.1527	1.0923	4.8705	4.7967	2.4600	3.1166		1.7750	1.7750
H10	4.4942	3.2403	2.1496	1.0963	4.8553	5.3879	3.5333	2.5959	1.7750		1.7599
H11	4.4942	3.2403	2.1496	1.0963	4.8553	5.3879	3.5333	2.5959	1.7750	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.046	C1	C2	H7	117.530
C2	C1	O5	123.360	C2	C1	H6	118.436
C2	C3	C4	124.883	C2	C3	H8	116.926
C3	C2	H7	120.425	C3	C4	H9	111.364
C3	C4	H10	110.869	C3	C4	H11	110.869
C4	C3	H8	118.192	O5	C1	H6	118.204
H9	C4	H10	108.402	H9	C4	H11	108.402
H10	C4	H11	106.776

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: TPSSh/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 C4H6O (cis-2-butenal)

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

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)