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	hartrees
Energy at 0K	-305.954564
Energy at 298.15K	-305.961282
HF Energy	-304.812655
Nuclear repulsion energy	220.635124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3611	84.18
2	A'	3226	3036	3.15
3	A'	3206	3017	2.49
4	A'	3144	2959	12.92
5	A'	3055	2875	14.80
6	A'	1860	1750	392.42
7	A'	1742	1639	18.49
8	A'	1508	1419	11.53
9	A'	1434	1350	20.10
10	A'	1422	1339	74.19
11	A'	1347	1268	3.65
12	A'	1311	1234	5.11
13	A'	1236	1164	204.51
14	A'	1135	1068	24.99
15	A'	988	930	9.97
16	A'	896	843	19.86
17	A'	639	602	54.27
18	A'	505	476	2.85
19	A'	386	363	3.26
20	A'	194	183	1.05
21	A"	3115	2931	12.36
22	A"	1501	1413	6.90
23	A"	1092	1027	3.04
24	A"	1021	961	35.60
25	A"	878	827	15.28
26	A"	710	668	31.73
27	A"	575	541	81.15
28	A"	206	194	0.22
29	A"	195	184	0.52
30	A"	97	91	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.380	0.000
C2	0.000	0.609	0.000
C3	1.294	0.284	0.000
C4	2.411	1.280	0.000
O5	-0.675	-1.664	0.000
O6	-2.266	-0.088	0.000
H7	-0.330	1.638	0.000
H8	1.565	-0.764	0.000
H9	2.035	2.301	0.000
H10	3.046	1.142	0.877
H11	3.046	1.142	-0.877
H12	-1.477	-2.198	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4772	2.4826	3.8815	1.3512	1.2046	2.1587	2.6901	4.1237	4.5002	4.5002	1.8571
C2	1.4772		1.3344	2.5028	2.3702	2.3711	1.0808	2.0817	2.6472	3.2140	3.2140	3.1714
C3	2.4826	1.3344		1.4959	2.7699	3.5803	2.1145	1.0829	2.1489	2.1381	2.1381	3.7203
C4	3.8815	2.5028	1.4959		4.2646	4.8735	2.7647	2.2122	1.0888	1.0914	1.0914	5.2163
O5	1.3512	2.3702	2.7699	4.2646		2.2392	3.3191	2.4136	4.8027	4.7415	4.7415	0.9635
O6	1.2046	2.3711	3.5803	4.8735	2.2392		2.5937	3.8904	4.9208	5.5227	5.5227	2.2528
H7	2.1587	1.0808	2.1145	2.7647	3.3191	2.5937		3.0596	2.4568	3.5231	3.5231	4.0034
H8	2.6901	2.0817	1.0829	2.2122	2.4136	3.8904	3.0596		3.1016	2.5681	2.5681	3.3625
H9	4.1237	2.6472	2.1489	1.0888	4.8027	4.9208	2.4568	3.1016		1.7708	1.7708	5.7078
H10	4.5002	3.2140	2.1381	1.0914	4.7415	5.5227	3.5231	2.5681	1.7708		1.7544	5.6899
H11	4.5002	3.2140	2.1381	1.0914	4.7415	5.5227	3.5231	2.5681	1.7708	1.7544		5.6899
H12	1.8571	3.1714	3.7203	5.2163	0.9635	2.2528	4.0034	3.3625	5.7078	5.6899	5.6899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.927	C1	C2	H7	114.213
C1	O5	H12	105.474	C2	C1	O5	113.783
C2	C1	O6	123.975	C2	C3	C4	124.223
C2	C3	H8	118.527	C3	C2	H7	121.860
C3	C4	H9	111.512	C3	C4	H10	110.481
C3	C4	H11	110.481	C4	C3	H8	117.251
O5	C1	O6	122.243	H9	C4	H10	108.625
H9	C4	H11	108.625	H10	C4	H11	106.979

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

using model chemistry: CCSD/cc-pVTZ

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: CCSD/cc-pVTZ

States and conformations

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