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	hartrees
Energy at 0K	-305.538148
Energy at 298.15K	-305.545019
HF Energy	-304.764572
Nuclear repulsion energy	221.684179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4002	3718	82.09
2	A'	3314	3079	5.17
3	A'	3300	3066	3.09
4	A'	3240	3010	16.29
5	A'	3148	2924	17.40
6	A'	1955	1817	508.79
7	A'	1821	1692	19.88
8	A'	1571	1459	15.27
9	A'	1503	1397	12.92
10	A'	1479	1374	92.72
11	A'	1403	1304	6.12
12	A'	1372	1275	6.00
13	A'	1309	1216	259.42
14	A'	1178	1095	20.75
15	A'	1027	955	7.24
16	A'	934	868	19.91
17	A'	670	623	65.04
18	A'	527	490	4.31
19	A'	402	373	3.74
20	A'	203	189	1.15
21	A"	3209	2981	17.48
22	A"	1562	1452	10.39
23	A"	1144	1063	2.94
24	A"	1060	985	46.48
25	A"	921	855	25.57
26	A"	748	695	52.25
27	A"	610	567	104.60
28	A"	209	194	0.59
29	A"	198	184	0.44
30	A"	102	95	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	-0.381	0.000
C2	0.000	0.607	0.000
C3	1.287	0.286	0.000
C4	2.406	1.276	0.000
O5	-0.681	-1.654	0.000
O6	-2.253	-0.091	0.000
H7	-0.335	1.632	0.000
H8	1.560	-0.760	0.000
H9	2.040	2.298	0.000
H10	3.039	1.136	0.874
H11	3.039	1.136	-0.874
H12	-1.457	-2.205	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4752	2.4747	3.8741	1.3383	1.1936	2.1523	2.6825	4.1243	4.4899	4.4899	1.8595
C2	1.4752		1.3268	2.4975	2.3604	2.3589	1.0789	2.0739	2.6499	3.2061	3.2061	3.1670
C3	2.4747	1.3268		1.4939	2.7630	3.5609	2.1083	1.0806	2.1481	2.1340	2.1340	3.7066
C4	3.8741	2.4975	1.4939		4.2555	4.8560	2.7642	2.2046	1.0854	1.0883	1.0883	5.2004
O5	1.3383	2.3604	2.7630	4.2555		2.2171	3.3038	2.4122	4.7973	4.7306	4.7306	0.9527
O6	1.1936	2.3589	3.5609	4.8560	2.2171		2.5787	3.8717	4.9133	5.5025	5.5025	2.2592
H7	2.1523	1.0789	2.1083	2.7642	3.3038	2.5787		3.0517	2.4665	3.5204	3.5204	3.9982
H8	2.6825	2.0739	1.0806	2.2046	2.4122	3.8717	3.0517		3.0951	2.5583	2.5583	3.3456
H9	4.1243	2.6499	2.1481	1.0854	4.7973	4.9133	2.4665	3.0951		1.7641	1.7641	5.7016
H10	4.4899	3.2061	2.1340	1.0883	4.7306	5.5025	3.5204	2.5583	1.7641		1.7486	5.6694
H11	4.4899	3.2061	2.1340	1.0883	4.7306	5.5025	3.5204	2.5583	1.7641	1.7486		5.6694
H12	1.8595	3.1670	3.7066	5.2004	0.9527	2.2592	3.9982	3.3456	5.7016	5.6694	5.6694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.970	C1	C2	H7	113.951
C1	O5	H12	107.318	C2	C1	O5	113.969
C2	C1	O6	123.886	C2	C3	C4	124.498
C2	C3	H8	118.601	C3	C2	H7	122.079
C3	C4	H9	111.799	C3	C4	H10	110.485
C3	C4	H11	110.485	C4	C3	H8	116.900
O5	C1	O6	122.145	H9	C4	H10	108.502
H9	C4	H11	108.502	H10	C4	H11	106.911

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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