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	hartrees
Energy at 0K	-301.085370
Energy at 298.15K	-301.091492
HF Energy	-300.743992
Nuclear repulsion energy	213.766975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3426	19.73
2	A'	3554	3159	1.16
3	A'	3511	3121	0.03
4	A'	3505	3115	9.33
5	A'	3364	2991	1.79
6	A'	1859	1652	18.50
7	A'	1791	1592	22.32
8	A'	1721	1530	1.88
9	A'	1610	1431	3.93
10	A'	1538	1367	39.47
11	A'	1417	1259	0.15
12	A'	1393	1238	4.78
13	A'	1315	1169	127.24
14	A'	1209	1074	13.73
15	A'	1046	930	2.20
16	A'	903	803	8.45
17	A'	590	524	30.05
18	A'	477	424	2.46
19	A'	378	336	3.20
20	A'	176	157	0.16
21	A"	3531	3139	1.23
22	A"	1718	1527	1.94
23	A"	1182	1051	0.12
24	A"	1111	988	11.84
25	A"	849	755	0.90
26	A"	632	562	47.52
27	A"	582	518	28.21
28	A"	197	175	0.43
29	A"	175	156	0.00
30	A"	84	74	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.128	-0.392	0.000
C2	0.000	0.645	0.000
C3	1.314	0.319	0.000
C4	2.457	1.346	0.000
O5	-0.622	-1.720	0.000
O6	-2.366	-0.155	0.000
H7	-0.327	1.697	0.000
H8	1.600	-0.746	0.000
H9	2.061	2.376	0.000
H10	3.097	1.215	0.892
H11	3.097	1.215	-0.892
H12	-1.485	-2.261	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5322	2.5430	3.9837	1.4211	1.2611	2.2379	2.7506	4.2226	4.6069	4.6069	1.9022
C2	1.5322		1.3537	2.5548	2.4458	2.4977	1.1018	2.1202	2.6914	3.2726	3.2726	3.2633
C3	2.5430	1.3537		1.5364	2.8118	3.7104	2.1427	1.1027	2.1882	2.1855	2.1855	3.8066
C4	3.9837	2.5548	1.5364		4.3451	5.0511	2.8056	2.2604	1.1032	1.1054	1.1054	5.3429
O5	1.4211	2.4458	2.8118	4.3451		2.3439	3.4304	2.4262	4.8965	4.8207	4.8207	1.0186
O6	1.2611	2.4977	3.7104	5.0511	2.3439		2.7550	4.0101	5.0995	5.7022	5.7022	2.2827
H7	2.2379	1.1018	2.1427	2.8056	3.4304	2.7550		3.1116	2.4823	3.5703	3.5703	4.1240
H8	2.7506	2.1202	1.1027	2.2604	2.4262	4.0101	3.1116		3.1554	2.6231	2.6231	3.4372
H9	4.2226	2.6914	2.1882	1.1032	4.8965	5.0995	2.4823	3.1554		1.7930	1.7930	5.8372
H10	4.6069	3.2726	2.1855	1.1054	4.8207	5.7022	3.5703	2.6231	1.7930		1.7837	5.8198
H11	4.6069	3.2726	2.1855	1.1054	4.8207	5.7022	3.5703	2.6231	1.7930	1.7837		5.8198
H12	1.9022	3.2633	3.8066	5.3429	1.0186	2.2827	4.1240	3.4372	5.8372	5.8198	5.8198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.450	C1	C2	H7	115.368
C1	O5	H12	101.181	C2	C1	O5	111.763
C2	C1	O6	126.527	C2	C3	C4	124.130
C2	C3	H8	118.980	C3	C2	H7	121.182
C3	C4	H9	110.917	C3	C4	H10	110.582
C3	C4	H11	110.582	C4	C3	H8	116.890
O5	C1	O6	121.709	H9	C4	H10	108.543
H9	C4	H11	108.543	H10	C4	H11	107.574

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

using model chemistry: MP2=FULL/STO-3G

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

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