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	hartrees
Energy at 0K	-57.653317
Energy at 298.15K	-57.659946
HF Energy	-56.832470
Nuclear repulsion energy	117.696851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3543	83.70
2	A'	3244	3080	2.73
3	A'	3227	3064	6.77
4	A'	3192	3030	17.24
5	A'	3082	2926	20.98
6	A'	1812	1721	327.81
7	A'	1712	1625	34.93
8	A'	1514	1437	12.37
9	A'	1446	1373	4.29
10	A'	1400	1329	89.78
11	A'	1339	1271	3.01
12	A'	1303	1237	5.50
13	A'	1229	1167	221.18
14	A'	1145	1087	28.35
15	A'	982	933	19.38
16	A'	888	843	27.54
17	A'	618	587	50.05
18	A'	492	467	3.03
19	A'	382	363	3.74
20	A'	194	184	0.82
21	A"	3167	3007	19.59
22	A"	1500	1425	10.97
23	A"	1092	1037	6.47
24	A"	1031	979	54.81
25	A"	865	821	4.95
26	A"	693	658	48.56
27	A"	597	566	96.53
28	A"	203	193	0.05
29	A"	195	185	1.12
30	A"	99	94	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.116	-0.370	0.000
C2	0.000	0.624	0.000
C3	1.324	0.267	0.000
C4	2.457	1.274	0.000
O5	-0.685	-1.677	0.000
O6	-2.316	-0.073	0.000
H7	-0.316	1.672	0.000
H8	1.580	-0.798	0.000
H9	2.074	2.308	0.000
H10	3.098	1.132	0.890
H11	3.098	1.132	-0.890
H12	-1.510	-2.212	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4946	2.5220	3.9335	1.3769	1.2361	2.1929	2.7302	4.1649	4.5615	4.5615	1.8836
C2	1.4946		1.3708	2.5417	2.4010	2.4188	1.0943	2.1257	2.6713	3.2630	3.2630	3.2126
C3	2.5220	1.3708		1.5158	2.7960	3.6559	2.1585	1.0962	2.1737	2.1649	2.1649	3.7652
C4	3.9335	2.5417	1.5158		4.3109	4.9598	2.8012	2.2503	1.1026	1.1058	1.1058	5.2810
O5	1.3769	2.4010	2.7960	4.3109		2.2881	3.3693	2.4295	4.8468	4.7952	4.7952	0.9829
O6	1.2361	2.4188	3.6559	4.9598	2.2881		2.6544	3.9632	4.9939	5.6176	5.6176	2.2860
H7	2.1929	1.0943	2.1585	2.8012	3.3693	2.6544		3.1135	2.4725	3.5687	3.5687	4.0630
H8	2.7302	2.1257	1.0962	2.2503	2.4295	3.9632	3.1135		3.1451	2.6118	2.6118	3.3978
H9	4.1649	2.6713	2.1737	1.1026	4.8468	4.9939	2.4725	3.1451		1.7955	1.7955	5.7679
H10	4.5615	3.2630	2.1649	1.1058	4.7952	5.6176	3.5687	2.6118	1.7955		1.7798	5.7623
H11	4.5615	3.2630	2.1649	1.1058	4.7952	5.6176	3.5687	2.6118	1.7955	1.7798		5.7623
H12	1.8836	3.2126	3.7652	5.2810	0.9829	2.2860	4.0630	3.3978	5.7679	5.7623	5.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.266	C1	C2	H7	114.906
C1	O5	H12	104.686	C2	C1	O5	113.410
C2	C1	O6	124.430	C2	C3	C4	123.332
C2	C3	H8	118.580	C3	C2	H7	121.828
C3	C4	H9	111.251	C3	C4	H10	110.361
C3	C4	H11	110.361	C4	C3	H8	118.088
O5	C1	O6	122.160	H9	C4	H10	108.789
H9	C4	H11	108.789	H10	C4	H11	107.178

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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