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	hartrees
Energy at 0K	-301.083408
Energy at 298.15K	-301.089529
HF Energy	-300.743925
Nuclear repulsion energy	213.742408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3361	19.70
2	A'	3553	3098	1.16
3	A'	3511	3061	0.03
4	A'	3504	3055	9.34
5	A'	3364	2933	1.79
6	A'	1858	1620	18.64
7	A'	1790	1561	22.21
8	A'	1721	1500	1.87
9	A'	1610	1404	3.95
10	A'	1538	1341	39.39
11	A'	1417	1235	0.15
12	A'	1393	1214	4.80
13	A'	1314	1146	127.33
14	A'	1208	1053	13.76
15	A'	1046	912	2.18
16	A'	903	787	8.44
17	A'	589	514	30.06
18	A'	477	416	2.46
19	A'	378	330	3.20
20	A'	176	154	0.16
21	A"	3530	3078	1.24
22	A"	1718	1498	1.93
23	A"	1182	1031	0.12
24	A"	1111	969	11.86
25	A"	849	740	0.90
26	A"	632	551	47.51
27	A"	582	508	28.25
28	A"	197	172	0.43
29	A"	175	153	0.00
30	A"	84	73	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.128	-0.393	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	-1.721	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		1.5326	2.5434	3.9843	1.4212	1.2612	2.2382	2.7510	4.2231	4.6076	4.6076	1.9023
C2	1.5326		1.3539	2.5552	2.4461	2.4981	1.1018	2.1205	2.6916	3.2730	3.2730	3.2636
C3	2.5434	1.3539		1.5368	2.8120	3.7109	2.1429	1.1028	2.1885	2.1858	2.1858	3.8068
C4	3.9843	2.5552	1.5368		4.3456	5.0518	2.8060	2.2607	1.1033	1.1055	1.1055	5.3435
O5	1.4212	2.4461	2.8120	4.3456		2.3441	3.4308	2.4265	4.8970	4.8212	4.8212	1.0186
O6	1.2612	2.4981	3.7109	5.0518	2.3441		2.7554	4.0106	5.1001	5.7029	5.7029	2.2829
H7	2.2382	1.1018	2.1429	2.8060	3.4308	2.7554		3.1119	2.4826	3.5707	3.5707	4.1245
H8	2.7510	2.1205	1.1028	2.2607	2.4265	4.0106	3.1119		3.1558	2.6234	2.6234	3.4374
H9	4.2231	2.6916	2.1885	1.1033	4.8970	5.1001	2.4826	3.1558		1.7931	1.7931	5.8377
H10	4.6076	3.2730	2.1858	1.1055	4.8212	5.7029	3.5707	2.6234	1.7931		1.7839	5.8204
H11	4.6076	3.2730	2.1858	1.1055	4.8212	5.7029	3.5707	2.6234	1.7931	1.7839		5.8204
H12	1.9023	3.2636	3.8068	5.3435	1.0186	2.2829	4.1245	3.4374	5.8377	5.8204	5.8204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.444	C1	C2	H7	115.369
C1	O5	H12	101.180	C2	C1	O5	111.759
C2	C1	O6	126.529	C2	C3	C4	124.123
C2	C3	H8	118.986	C3	C2	H7	121.187
C3	C4	H9	110.912	C3	C4	H10	110.577
C3	C4	H11	110.577	C4	C3	H8	116.890
O5	C1	O6	121.712	H9	C4	H10	108.548
H9	C4	H11	108.548	H10	C4	H11	107.579

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

using model chemistry: MP2/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/STO-3G

States and conformations

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